Docetaxel.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (1)
91

>  <Formula> (1)
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>  <MolWeight> (1)
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>  <Name> (1)
Docetaxel (Taxotere)

>  <Synonyms> (1)
N/A 

>  <Target> (1)
Microtubule Associated

>  <Form> (1)
Free Base

>  <CAS> (1)
114977-28-5

>  <URL> (1)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (2)
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>  <Formula> (2)
C47H51NO14

>  <MolWeight> (2)
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>  <Cat> (2)
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>  <Name> (2)
Paclitaxel (Taxol)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
Microtubule Associated

>  <Form> (2)
Free Base

>  <CAS> (2)
33069-62-4

>  <URL> (2)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (3)
123

>  <Formula> (3)
C8H12N4O4

>  <MolWeight> (3)
228.20528

>  <Cat> (3)
S1200

>  <Name> (3)
Decitabine

>  <Synonyms> (3)
Dacogen

>  <Target> (3)
DNA/RNA Synthesis

>  <Form> (3)
Free Base

>  <CAS> (3)
2353-33-5

>  <URL> (3)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Etoposide.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (4)
135

>  <Formula> (4)
C29H32O13

>  <MolWeight> (4)
588.55658

>  <Cat> (4)
S1225

>  <Name> (4)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (4)
Vepesid 

>  <Target> (4)
Topoisomerase

>  <Form> (4)
Free Base

>  <CAS> (4)
33419-42-0

>  <URL> (4)
http://www.selleckchem.com/products/Etopophos.html

$$$$
Celastrol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (5)
169

>  <Formula> (5)
C29H38O4

>  <MolWeight> (5)
450.60962

>  <Cat> (5)
S1290

>  <Name> (5)
Celastrol

>  <Synonyms> (5)
N/A

>  <Target> (5)
Proteasome

>  <Form> (5)
Free Base

>  <CAS> (5)
34157-83-0

>  <URL> (5)
http://www.selleckchem.com/products/Celastrol.html

$$$$
Alizarin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (6)
213

>  <Formula> (6)
C14H8O4

>  <MolWeight> (6)
240.21092

>  <Cat> (6)
S2526

>  <Name> (6)
Alizarin

>  <Synonyms> (6)
Anthraquinonic

>  <Target> (6)
P450 (e.g. CYP17)

>  <Form> (6)
Free Base

>  <CAS> (6)
72-48-0

>  <URL> (6)
http://www.selleckchem.com/products/Alizarin.html

$$$$
Costunolide.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (7)
214

>  <Formula> (7)
C15H20O2

>  <MolWeight> (7)
232.3181

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S1319

>  <Name> (7)
Costunolide

>  <Synonyms> (7)
N/A

>  <Target> (7)
Telomerase

>  <Form> (7)
Free Base

>  <CAS> (7)
553-21-9

>  <URL> (7)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Genistein.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (8)
224

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C15H10O5

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Genistein

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N/A

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Topoisomerase
EGFR

>  <Form> (8)
Free Base

>  <CAS> (8)
446-72-0

>  <URL> (8)
http://www.selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (9)
225

>  <Formula> (9)
C20H24O10

>  <MolWeight> (9)
424.39856

>  <Cat> (9)
S1343

>  <Name> (9)
Ginkgolide B

>  <Synonyms> (9)
BN 52021 

>  <Target> (9)
PAFR

>  <Form> (9)
Free Base

>  <CAS> (9)
15291-77-7

>  <URL> (9)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
resveratrol.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (10)
251

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C14H12O3

>  <MolWeight> (10)
228.24328

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S1396

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Resveratrol

>  <Synonyms> (10)
N/A

>  <Target> (10)
Sirtuin

>  <Form> (10)
Free Base

>  <CAS> (10)
501-36-0

>  <URL> (10)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Voriconazole.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (11)
275

>  <Formula> (11)
C16H14F3N5O

>  <MolWeight> (11)
349.3104696

>  <Cat> (11)
S1442

>  <Name> (11)
Voriconazole

>  <Synonyms> (11)
Vfend

>  <Target> (11)
P450

>  <Form> (11)
Free Base

>  <CAS> (11)
137234-62-9

>  <URL> (11)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/07312111582D

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>  <Mol_ID> (12)
312

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C10H14N4O4

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S1504

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Dyphylline (Dilor)

>  <Synonyms> (12)
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PDE

>  <Form> (12)
Free Base

>  <CAS> (12)
479-18-5

>  <URL> (12)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

$$$$
Reserpine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (13)
359

>  <Formula> (13)
C33H40N2O9

>  <MolWeight> (13)
608.6787

>  <Cat> (13)
S1601

>  <Name> (13)
Reserpine

>  <Synonyms> (13)
N/A

>  <Target> (13)
Others

>  <Form> (13)
Free Base

>  <CAS> (13)
50-55-5

>  <URL> (13)
http://www.selleckchem.com/products/Reserpine.html

$$$$
Artemether.cdx
csChFnd80/07312111582D

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 15  3  1  0  0  0  0
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M  END
>  <Mol_ID> (14)
370

>  <Formula> (14)
C16H26O5

>  <MolWeight> (14)
298.37464

>  <Cat> (14)
S2264

>  <Name> (14)
Artemether

>  <Synonyms> (14)
SM-224, CGP 56696

>  <Target> (14)
Antifection

>  <Form> (14)
Free Base

>  <CAS> (14)
71963-77-4

>  <URL> (14)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
Adenosine.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
389

>  <Formula> (15)
C10H13N5O4

>  <MolWeight> (15)
267.24132

>  <Cat> (15)
S1647

>  <Name> (15)
Adenosine (Adenocard)

>  <Synonyms> (15)
Adenocard

>  <Target> (15)
Others

>  <Form> (15)
Free Base

>  <CAS> (15)
58-61-7

>  <URL> (15)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
390

>  <Formula> (16)
C15H22O5

>  <MolWeight> (16)
282.33218

>  <Cat> (16)
S1282

>  <Name> (16)
Artemisinin

>  <Synonyms> (16)
Qinghaosu

>  <Target> (16)
Antifection

>  <Form> (16)
Free Base

>  <CAS> (16)
63968-64-9

>  <URL> (16)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (17)
391

>  <Formula> (17)
C19H28O8

>  <MolWeight> (17)
384.42082

>  <Cat> (17)
S2265

>  <Name> (17)
Artesunate

>  <Synonyms> (17)
N/A

>  <Target> (17)
STAT

>  <Form> (17)
Free Base

>  <CAS> (17)
88495-63-0

>  <URL> (17)
http://www.selleckchem.com/products/Artesunate.html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (18)
395

>  <Formula> (18)
C13H12O2

>  <MolWeight> (18)
200.23318

>  <Cat> (18)
S1652

>  <Name> (18)
Monobenzone (Benoquin)

>  <Synonyms> (18)
Benoquin

>  <Target> (18)
Tyrosinase

>  <Form> (18)
Free Base

>  <CAS> (18)
103-16-2

>  <URL> (18)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (19)
402

>  <Formula> (19)
C4H4FN3O

>  <MolWeight> (19)
129.0924632

>  <Cat> (19)
S1666

>  <Name> (19)
Flucytosine (Ancobon)

>  <Synonyms> (19)
5-fluorocytosine, Ancotil

>  <Target> (19)
Antifection

>  <Form> (19)
Free Base

>  <CAS> (19)
2022-85-7

>  <URL> (19)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/07312111582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (20)
404

>  <Formula> (20)
C6H13NO2

>  <MolWeight> (20)
131.17292

>  <Cat> (20)
S1671

>  <Name> (20)
£¨6-£©¦Å-Aminocaproic acid 

>  <Synonyms> (20)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (20)
Others

>  <Form> (20)
Free Base

>  <CAS> (20)
60-32-2

>  <URL> (20)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Pregnenolone.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (21)
405

>  <Formula> (21)
C21H32O2

>  <MolWeight> (21)
316.47758

>  <Cat> (21)
S1914

>  <Name> (21)
Pregnenolone

>  <Synonyms> (21)
N/A

>  <Target> (21)
Estrogen/progestogen Receptor

>  <Form> (21)
Free Base

>  <CAS> (21)
145-13-1

>  <URL> (21)
http://www.selleckchem.com/products/pregnenolone.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/07312111582D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (22)
406

>  <Formula> (22)
C16H24N10O4

>  <MolWeight> (22)
420.42636

>  <Cat> (22)
S1673

>  <Name> (22)
Aminophylline (Truphylline)

>  <Synonyms> (22)
Somopphyllin, Aminocadol, Phyllocontin 

>  <Target> (22)
PDE

>  <Form> (22)
Ethylenediamine

>  <CAS> (22)
317-34-0 

>  <URL> (22)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (23)
419

>  <Formula> (23)
C21H30O5

>  <MolWeight> (23)
362.4599

>  <Cat> (23)
S1696

>  <Name> (23)
Hydrocortisone (Cortisol)

>  <Synonyms> (23)
Cortisol

>  <Target> (23)
Glucocorticoid Receptor

>  <Form> (23)
Free Base

>  <CAS> (23)
50-23-7

>  <URL> (23)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
Methoxsalen.cdx
csChFnd80/07312111582D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (24)
487

>  <Formula> (24)
C12H8O4

>  <MolWeight> (24)
216.18952

>  <Cat> (24)
S1952

>  <Name> (24)
Methoxsalen (Oxsoralen)

>  <Synonyms> (24)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (24)
P450 (e.g. CYP17)

>  <Form> (24)
Free Base

>  <CAS> (24)
298-81-7

>  <URL> (24)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Sclareolide.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (25)
501

>  <Formula> (25)
C16H26O2

>  <MolWeight> (25)
250.37644

>  <Cat> (25)
S2355

>  <Name> (25)
Sclareolide (Norambreinolide)

>  <Synonyms> (25)
Norambreinolide

>  <Target> (25)
Others

>  <Form> (25)
Free Base

>  <CAS> (25)
564-20-5

>  <URL> (25)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Shikimic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (26)
502

>  <Formula> (26)
C7H10O5

>  <MolWeight> (26)
174.1513

>  <Cat> (26)
S2356

>  <Name> (26)
Shikimic acid (Shikimate)

>  <Synonyms> (26)
Shikimate, Bracken fern toxic component, L-Shikimic acid 

>  <Target> (26)
Others

>  <Form> (26)
Free Base

>  <CAS> (26)
138-59-0 

>  <URL> (26)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

$$$$
Silibinin.cdx
csChFnd80/07312111582D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (27)
503

>  <Formula> (27)
C25H22O10

>  <MolWeight> (27)
482.43618

>  <Cat> (27)
S2357

>  <Name> (27)
Silibinin (Silybin)

>  <Synonyms> (27)
Silybin

>  <Target> (27)
Others

>  <Form> (27)
Free Base

>  <CAS> (27)
22888-70-6

>  <URL> (27)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Sinomenine.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (28)
505

>  <Formula> (28)
C19H23NO4

>  <MolWeight> (28)
329.39022

>  <Cat> (28)
S2359

>  <Name> (28)
Sinomenine (Cucoline)

>  <Synonyms> (28)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (28)
Others

>  <Form> (28)
Free Base

>  <CAS> (28)
115-53-7

>  <URL> (28)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Synephrine.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (29)
506

>  <Formula> (29)
C9H13NO2

>  <MolWeight> (29)
167.20502

>  <Cat> (29)
S2362

>  <Name> (29)
Synephrine (Oxedrine)

>  <Synonyms> (29)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine 

>  <Target> (29)
Androgen Receptor

>  <Form> (29)
Free Base

>  <CAS> (29)
34520

>  <URL> (29)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tanshinone I.cdx
csChFnd80/07312111582D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (30)
508

>  <Formula> (30)
C18H12O3

>  <MolWeight> (30)
276.28608

>  <Cat> (30)
S2364

>  <Name> (30)
Tanshinone I

>  <Synonyms> (30)
N/A

>  <Target> (30)
Others

>  <Form> (30)
Free Base

>  <CAS> (30)
568-73-0

>  <URL> (30)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (31)
509

>  <Formula> (31)
C19H18O3

>  <MolWeight> (31)
294.34442

>  <Cat> (31)
S2365

>  <Name> (31)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (31)
Tanshinone B, Tanshinone II

>  <Target> (31)
Lipase

>  <Form> (31)
Free Base

>  <CAS> (31)
568-72-9

>  <URL> (31)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/07312111582D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (32)
511

>  <Formula> (32)
C33H42O19

>  <MolWeight> (32)
742.67518

>  <Cat> (32)
S2369

>  <Name> (32)
Troxerutin

>  <Synonyms> (32)
Trihydroxyethylrutin, Troxerutin

>  <Target> (32)
Thrombin

>  <Form> (32)
Free Base

>  <CAS> (32)
7085-55-4

>  <URL> (32)
http://www.selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (33)
512

>  <Formula> (33)
C30H48O3

>  <MolWeight> (33)
456.70032

>  <Cat> (33)
S2370

>  <Name> (33)
Ursolic acid (Malol)

>  <Synonyms> (33)
Malol, Prunol, Urson

>  <Target> (33)
Others

>  <Form> (33)
Free Base

>  <CAS> (33)
77-52-1

>  <URL> (33)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (34)
513

>  <Formula> (34)
C11H14O3

>  <MolWeight> (34)
194.22706

>  <Cat> (34)
S2371

>  <Name> (34)
Vanillylacetone

>  <Synonyms> (34)
N/A

>  <Target> (34)
Others

>  <Form> (34)
Free Base

>  <CAS> (34)
122-48-5

>  <URL> (34)
http://www.selleckchem.com/products/Vanillylacetone.html

$$$$
Xanthone.cdx
csChFnd80/07312111582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (35)
514

>  <Formula> (35)
C13H8O2

>  <MolWeight> (35)
196.20142

>  <Cat> (35)
S2372

>  <Name> (35)
Xanthone (Genicide)

>  <Synonyms> (35)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (35)
Others

>  <Form> (35)
Free Base

>  <CAS> (35)
90-47-1 

>  <URL> (35)
http://www.selleckchem.com/products/Xanthone(Genicide).html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (36)
515

>  <Formula> (36)
C21H27ClN2O3

>  <MolWeight> (36)
390.90368

>  <Cat> (36)
S2373

>  <Name> (36)
Yohimbine hydrochloride (Antagonil)

>  <Synonyms> (36)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride 

>  <Target> (36)
NULL

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
65-19-0 

>  <URL> (36)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
5-HTP.cdx
csChFnd80/07312111582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0975    4.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (37)
516

>  <Formula> (37)
C11H12N2O3

>  <MolWeight> (37)
220.22458

>  <Cat> (37)
S2374

>  <Name> (37)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (37)
N/A 

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <CAS> (37)
56-69-9

>  <URL> (37)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Aloin.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (38)
517

>  <Formula> (38)
C21H22O9

>  <MolWeight> (38)
418.39398

>  <Cat> (38)
S2375

>  <Name> (38)
Aloin (Barbaloin)

>  <Synonyms> (38)
Barbaloin

>  <Target> (38)
Tyrosinase

>  <Form> (38)
Free Base

>  <CAS> (38)
1415-73-2 

>  <URL> (38)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (39)
519

>  <Formula> (39)
C16H12O5

>  <MolWeight> (39)
284.26348

>  <Cat> (39)
S2377

>  <Name> (39)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (39)
4-Methylgenistein

>  <Target> (39)
FAAH

>  <Form> (39)
Free Base

>  <CAS> (39)
491-80-5

>  <URL> (39)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (40)
520

>  <Formula> (40)
C21H30BrNO4

>  <MolWeight> (40)
440.3712

>  <Cat> (40)
S2378

>  <Name> (40)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (40)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (40)
Others

>  <Form> (40)
Bromide

>  <CAS> (40)
149-64-4

>  <URL> (40)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/07312111582D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
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 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (41)
521

>  <Formula> (41)
C45H72O16

>  <MolWeight> (41)
869.04358

>  <Cat> (41)
S2379

>  <Name> (41)
Dioscin (Collettiside III)

>  <Synonyms> (41)
Collettiside III, CCRIS 4123 

>  <Target> (41)
Others

>  <Form> (41)
Free Base

>  <CAS> (41)
19057-60-4 

>  <URL> (41)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
522

>  <Formula> (42)
C16H12O6

>  <MolWeight> (42)
300.26288

>  <Cat> (42)
S2380

>  <Name> (42)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (42)
Luteolin 4-methyl ether

>  <Target> (42)
P450 (e.g. CYP17)

>  <Form> (42)
Free Base

>  <CAS> (42)
520-34-3

>  <URL> (42)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
D-Mannitol.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (43)
523

>  <Formula> (43)
C6H14O6

>  <MolWeight> (43)
182.17176

>  <Cat> (43)
S2381

>  <Name> (43)
D-Mannitol (Osmitrol)

>  <Synonyms> (43)
Mannitol, Osmitrol, Osmofundin

>  <Target> (43)
Others

>  <Form> (43)
Free Base

>  <CAS> (43)
69-65-8 

>  <URL> (43)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Gastrodin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
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  2  9  1  1  0  0  0
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  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (44)
524

>  <Formula> (44)
C13H18O7

>  <MolWeight> (44)
286.27782

>  <Cat> (44)
S2383

>  <Name> (44)
Gastrodin (Gastrodine)

>  <Synonyms> (44)
Gastrodine

>  <Target> (44)
Others

>  <Form> (44)
Free Base

>  <CAS> (44)
62499-27-8 

>  <URL> (44)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Hematoxylin.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.5036    4.5325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5036    3.1325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7161    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7161    5.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  2  1  0  0  0  0
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 10 20  1  0  0  0  0
  9 21  1  0  0  0  0
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  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (45)
525

>  <Formula> (45)
C16H14O6

>  <MolWeight> (45)
302.27876

>  <Cat> (45)
S2384

>  <Name> (45)
Hematoxylin (Hydroxybrazilin)

>  <Synonyms> (45)
Hydroxybrazilin, Natural Black 1

>  <Target> (45)
Others

>  <Form> (45)
Free Base

>  <CAS> (45)
517-28-2

>  <URL> (45)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

$$$$
Hordenine.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (46)
526

>  <Formula> (46)
C10H15NO

>  <MolWeight> (46)
165.2322

>  <Cat> (46)
S2385

>  <Name> (46)
Hordenine

>  <Synonyms> (46)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (46)
Antifection

>  <Form> (46)
Free Base

>  <CAS> (46)
539-15-1 

>  <URL> (46)
http://www.selleckchem.com/products/Hordenine.html

$$$$
Indirubin.cdx
csChFnd80/07312111582D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (47)
527

>  <Formula> (47)
C16H10N2O2

>  <MolWeight> (47)
262.2628

>  <Cat> (47)
S2386

>  <Name> (47)
Indirubin

>  <Synonyms> (47)
N/A

>  <Target> (47)
GSK-3

>  <Form> (47)
Free Base

>  <CAS> (47)
479-41-4 

>  <URL> (47)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/07312111582D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (48)
528

>  <Formula> (48)
C32H45BrN2O8

>  <MolWeight> (48)
665.6123

>  <Cat> (48)
S2387

>  <Name> (48)
Lappaconite Hydrobromide

>  <Synonyms> (48)
N/A

>  <Target> (48)
Others

>  <Form> (48)
Hydrobromide

>  <CAS> (48)
97792-45-5 

>  <URL> (48)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (49)
529

>  <Formula> (49)
C7H15NO3

>  <MolWeight> (49)
161.1989

>  <Cat> (49)
S2388

>  <Name> (49)
L-carnitine (Levocarnitine)

>  <Synonyms> (49)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (49)
Others

>  <Form> (49)
quaternary-N  salt

>  <CAS> (49)
541-15-1

>  <URL> (49)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/07312111582D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (50)
530

>  <Formula> (50)
C27H34O14

>  <MolWeight> (50)
582.55046

>  <Cat> (50)
S2389

>  <Name> (50)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (50)
Naringin DC

>  <Target> (50)
Phospholipase (e.g. PLA)

>  <Form> (50)
Free Base

>  <CAS> (50)
18916-17-1

>  <URL> (50)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Piceatannol.cdx
csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (51)
600

>  <Formula> (51)
C14H12O4

>  <MolWeight> (51)
244.24268

>  <Cat> (51)
S3026

>  <Name> (51)
Piceatannol

>  <Synonyms> (51)
N/A 

>  <Target> (51)
Others

>  <Form> (51)
Free Base

>  <CAS> (51)
10083-24-6

>  <URL> (51)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/07312111582D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3312    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    8.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    8.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    9.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4916    8.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (52)
604

>  <Formula> (52)
C27H44O7

>  <MolWeight> (52)
480.63406

>  <Cat> (52)
S2417

>  <Name> (52)
20-Hydroxyecdysone

>  <Synonyms> (52)
N/A 

>  <Target> (52)
Others

>  <Form> (52)
Free Base

>  <CAS> (52)
5289-74-7

>  <URL> (52)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Quercetin.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (53)
625

>  <Formula> (53)
C15H10O7

>  <MolWeight> (53)
302.2357

>  <Cat> (53)
S2391

>  <Name> (53)
Quercetin (Sophoretin)

>  <Synonyms> (53)
Meletin, Quercetine

>  <Target> (53)
PI3K, PKC, Src, Sirtuin

>  <Form> (53)
Free Base

>  <CAS> (53)
117-39-5

>  <URL> (53)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/07312111582D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (54)
626

>  <Formula> (54)
C20H18O6

>  <MolWeight> (54)
354.35332

>  <Cat> (54)
S2392

>  <Name> (54)
Sesamin (Fagarol)

>  <Synonyms> (54)
Fagarol, Sezamin

>  <Target> (54)
Others

>  <Form> (54)
Free Base

>  <CAS> (54)
607-80-7

>  <URL> (54)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Sorbitol.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (55)
627

>  <Formula> (55)
C6H14O6

>  <MolWeight> (55)
182.17176

>  <Cat> (55)
S2393

>  <Name> (55)
Sorbitol (Glucitol)

>  <Synonyms> (55)
Glucitol 

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <CAS> (55)
50-70-4 

>  <URL> (55)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

$$$$
Naringenin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (56)
628

>  <Formula> (56)
C15H12O5

>  <MolWeight> (56)
272.25278

>  <Cat> (56)
S2394

>  <Name> (56)
Naringenin

>  <Synonyms> (56)
N/A

>  <Target> (56)
P450

>  <Form> (56)
Free Base

>  <CAS> (56)
480-41-1

>  <URL> (56)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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  5  9  1  1  0  0  0
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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (57)
629

>  <Formula> (57)
C14H20O7

>  <MolWeight> (57)
300.3044

>  <Cat> (57)
S2396

>  <Name> (57)
Salidroside (Rhodioloside)

>  <Synonyms> (57)
Rhodioloside

>  <Target> (57)
Others

>  <Form> (57)
Free Base

>  <CAS> (57)
10338-51-9

>  <URL> (57)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (58)
630

>  <Formula> (58)
C21H22ClNO4

>  <MolWeight> (58)
387.85668

>  <Cat> (58)
S2397

>  <Name> (58)
Palmatine chloride

>  <Synonyms> (58)
Palmatine hydrochloride

>  <Target> (58)
Others

>  <Form> (58)
Chloride

>  <CAS> (58)
10605-02-4

>  <URL> (58)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
dextrose.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (59)
634

>  <Formula> (59)
C6H12O6

>  <MolWeight> (59)
180.15588

>  <Cat> (59)
S2123

>  <Name> (59)
Dextrose (D-glucose)

>  <Synonyms> (59)
D-glucose, Grape sugar 

>  <Target> (59)
Others

>  <Form> (59)
Free Base

>  <CAS> (59)
50-99-7

>  <URL> (59)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

$$$$
irinotecan.cdx
csChFnd80/07312111582D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (60)
686

>  <Formula> (60)
C33H45ClN4O9

>  <MolWeight> (60)
677.1848

>  <Cat> (60)
S2217

>  <Name> (60)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (60)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (60)
Topoisomerase

>  <Form> (60)
HCl & trihydrat

>  <CAS> (60)
136572-09-3

>  <URL> (60)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (61)
690

>  <Formula> (61)
C22H18O11

>  <MolWeight> (61)
458.37172

>  <Cat> (61)
S2250

>  <Name> (61)
(-)-Epigallocatechin gallate

>  <Synonyms> (61)
EGCG

>  <Target> (61)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (61)
Free Base

>  <CAS> (61)
989-51-5

>  <URL> (61)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (62)
691

>  <Formula> (62)
C18H16O7

>  <MolWeight> (62)
344.31544

>  <Cat> (62)
S2252

>  <Name> (62)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (62)
D-Usnic acid

>  <Target> (62)
Others

>  <Form> (62)
Free Base

>  <CAS> (62)
7562-61-0

>  <URL> (62)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
3-Indolebutyric acid.cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (63)
692

>  <Formula> (63)
C12H13NO2

>  <MolWeight> (63)
203.23712

>  <Cat> (63)
S2253

>  <Name> (63)
3-Indolebutyric acid (IBA)

>  <Synonyms> (63)
IBA

>  <Target> (63)
Others

>  <Form> (63)
Free Base

>  <CAS> (63)
133-32-4

>  <URL> (63)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (64)
693

>  <Formula> (64)
C10H8O3

>  <MolWeight> (64)
176.16872

>  <Cat> (64)
S2256

>  <Name> (64)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (64)
4-MU

>  <Target> (64)
Others

>  <Form> (64)
Free Base

>  <CAS> (64)
90-33-5

>  <URL> (64)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (65)
694

>  <Formula> (65)
C15H16O9

>  <MolWeight> (65)
340.28214

>  <Cat> (65)
S2258

>  <Name> (65)
Aesculin (Esculin)

>  <Synonyms> (65)
Esculin

>  <Target> (65)
Others

>  <Form> (65)
Free Base

>  <CAS> (65)
531-75-9

>  <URL> (65)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (66)
696

>  <Formula> (66)
C20H30O5

>  <MolWeight> (66)
350.4492

>  <Cat> (66)
S2261

>  <Name> (66)
Andrographolide

>  <Synonyms> (66)
N/A

>  <Target> (66)
NF-¦ÊB

>  <Form> (66)
Free Base

>  <CAS> (66)
5508-58-7

>  <URL> (66)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (67)
697

>  <Formula> (67)
C15H10O5

>  <MolWeight> (67)
270.2369

>  <Cat> (67)
S2262

>  <Name> (67)
Apigenin

>  <Synonyms> (67)
N/A

>  <Target> (67)
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>  <CAS> (67)
520-36-5

>  <URL> (67)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Ipriflavone.cdx
csChFnd80/07312111582D

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35212-22-7

>  <URL> (68)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/07312111582D

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700

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C30H48O5

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Asiatic acid

>  <Synonyms> (69)
N/A

>  <Target> (69)
p38 MAPK

>  <Form> (69)
Free Base

>  <CAS> (69)
464-92-6

>  <URL> (69)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/07312111582D

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701

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C15H10O5

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Baicalein

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N/A

>  <Target> (70)
P450

>  <Form> (70)
Free Base

>  <CAS> (70)
491-67-8

>  <URL> (70)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/07312111582D

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C21H18O11

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N/A

>  <Target> (71)
GABA Receptor

>  <Form> (71)
Free Base

>  <CAS> (71)
21967-41-9

>  <URL> (71)
http://www.selleckchem.com/products/Baicalin.html

$$$$
Bengenin.cdx
csChFnd80/07312111582D

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    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (72)
707

>  <Formula> (72)
C14H16O9

>  <MolWeight> (72)
328.27144

>  <Cat> (72)
S2270

>  <Name> (72)
Bergenin (Cuscutin)

>  <Synonyms> (72)
Cuscutin

>  <Target> (72)
Others

>  <Form> (72)
Free Base

>  <CAS> (72)
477-90-7

>  <URL> (72)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (73)
708

>  <Formula> (73)
C20H18ClNO4

>  <MolWeight> (73)
371.81422

>  <Cat> (73)
S2271

>  <Name> (73)
Berberine chloride

>  <Synonyms> (73)
N/A

>  <Target> (73)
Antifection

>  <Form> (73)
chloride

>  <CAS> (73)
633-65-8

>  <URL> (73)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (74)
709

>  <Formula> (74)
C15H18O8

>  <MolWeight> (74)
326.29862

>  <Cat> (74)
S2276

>  <Name> (74)
Bilobalide

>  <Synonyms> (74)
N/A

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <CAS> (74)
33570-04-6

>  <URL> (74)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Chlorogenic acid.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (75)
711

>  <Formula> (75)
C16H18O9

>  <MolWeight> (75)
354.30872

>  <Cat> (75)
S2280

>  <Name> (75)
Chlorogenic acid

>  <Synonyms> (75)
N/A

>  <Target> (75)
Others

>  <Form> (75)
Free Base

>  <CAS> (75)
327-97-9

>  <URL> (75)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (76)
712

>  <Formula> (76)
C15H10O4

>  <MolWeight> (76)
254.2375

>  <Cat> (76)
S2281

>  <Name> (76)
Chrysin

>  <Synonyms> (76)
N/A

>  <Target> (76)
Others

>  <Form> (76)
Free Base

>  <CAS> (76)
480-40-0

>  <URL> (76)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (77)
714

>  <Formula> (77)
C19H20O3

>  <MolWeight> (77)
296.3603

>  <Cat> (77)
S2285

>  <Name> (77)
Cryptotanshinone

>  <Synonyms> (77)
N/A

>  <Target> (77)
STAT

>  <Form> (77)
Free Base

>  <CAS> (77)
35825-57-1

>  <URL> (77)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cytisine.cdx
csChFnd80/07312111582D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (78)
717

>  <Formula> (78)
C11H14N2O

>  <MolWeight> (78)
190.24166

>  <Cat> (78)
S2287

>  <Name> (78)
Cytisine

>  <Synonyms> (78)
Baphitoxine,Sophorine

>  <Target> (78)
AChR

>  <Form> (78)
Free Base

>  <CAS> (78)
485-35-8 

>  <URL> (78)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (79)
718

>  <Formula> (79)
C15H24O5

>  <MolWeight> (79)
284.34806

>  <Cat> (79)
S2290

>  <Name> (79)
Dihydroartemisinin (DHA)

>  <Synonyms> (79)
N/A 

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
71939-50-9

>  <URL> (79)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Enoxolone.cdx
csChFnd80/07312111582D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (80)
721

>  <Formula> (80)
C30H46O4

>  <MolWeight> (80)
470.68384

>  <Cat> (80)
S2296

>  <Name> (80)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (80)
Glycyrrhetin, Uralenic acid 

>  <Target> (80)
Dehydrogenase

>  <Form> (80)
Free Base

>  <CAS> (80)
471-53-4

>  <URL> (80)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07312111582D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (81)
722

>  <Formula> (81)
C20H16N2O5

>  <MolWeight> (81)
364.35144

>  <Cat> (81)
S2423

>  <Name> (81)
10-Hydroxycamptothecin

>  <Synonyms> (81)
N/A 

>  <Target> (81)
Topoisomerase

>  <Form> (81)
Free Base

>  <CAS> (81)
19685-09-7

>  <URL> (81)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (82)
723

>  <Formula> (82)
C15H10O6

>  <MolWeight> (82)
286.2363

>  <Cat> (82)
S2298

>  <Name> (82)
Fisetin (Fustel)

>  <Synonyms> (82)
Fustel, Viset

>  <Target> (82)
Sirtuin

>  <Form> (82)
Free Base

>  <CAS> (82)
528-48-3

>  <URL> (82)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (83)
724

>  <Formula> (83)
C16H12O4

>  <MolWeight> (83)
268.26408

>  <Cat> (83)
S2299

>  <Name> (83)
Formononetin (Formononetol)

>  <Synonyms> (83)
Biochanin B, Formononetol 

>  <Target> (83)
Others

>  <Form> (83)
Free Base

>  <CAS> (83)
485-72-3

>  <URL> (83)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/07312111582D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
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 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (84)
726

>  <Formula> (84)
C42H62O16

>  <MolWeight> (84)
822.93208

>  <Cat> (84)
S2302

>  <Name> (84)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (84)
N/A

>  <Target> (84)
Others

>  <Form> (84)
Free Base

>  <CAS> (84)
1405-86-3

>  <URL> (84)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (85)
727

>  <Formula> (85)
C11H14N2

>  <MolWeight> (85)
174.24226

>  <Cat> (85)
S2304

>  <Name> (85)
Gramine

>  <Synonyms> (85)
N/A

>  <Target> (85)
Others

>  <Form> (85)
Free Base

>  <CAS> (85)
87-52-5

>  <URL> (85)
http://www.selleckchem.com/products/Gramine.html

$$$$

csChFnd80/07312111582D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431  -10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431   -7.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2743   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (86)
728

>  <Formula> (86)
C47H80O17

>  <MolWeight> (86)
917.1279

>  <Cat> (86)
S2306

>  <Name> (86)
Gynostemma Extract

>  <Synonyms> (86)
N/A

>  <Target> (86)
Others

>  <Form> (86)
Free Base

>  <CAS> (86)
80321-63-7 

>  <URL> (86)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Rotundine.cdx
csChFnd80/07312111582D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (87)
729

>  <Formula> (87)
C21H25NO4

>  <MolWeight> (87)
355.4275

>  <Cat> (87)
S2437

>  <Name> (87)
Rotundine

>  <Synonyms> (87)
N/A 

>  <Target> (87)
Dopamine Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
483-14-7

>  <URL> (87)
http://www.selleckchem.com/products/rotundine.html

$$$$
Hesperetin.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 15 20  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (88)
731

>  <Formula> (88)
C16H14O6

>  <MolWeight> (88)
302.27876

>  <Cat> (88)
S2308

>  <Name> (88)
Hesperetin

>  <Synonyms> (88)
N/A

>  <Target> (88)
Histamine Receptor

>  <Form> (88)
Free Base

>  <CAS> (88)
520-33-2

>  <URL> (88)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (89)
732

>  <Formula> (89)
C28H34O15

>  <MolWeight> (89)
610.56056

>  <Cat> (89)
S2309

>  <Name> (89)
Hesperidin

>  <Synonyms> (89)
N/A

>  <Target> (89)
NULL

>  <Form> (89)
Free Base

>  <CAS> (89)
520-26-3

>  <URL> (89)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (90)
733

>  <Formula> (90)
C18H18O2

>  <MolWeight> (90)
266.33432

>  <Cat> (90)
S2310

>  <Name> (90)
Honokiol

>  <Synonyms> (90)
N/A

>  <Target> (90)
Akt, MEK

>  <Form> (90)
Free Base

>  <CAS> (90)
35354-74-6

>  <URL> (90)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/07312111582D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
735

>  <Formula> (91)
C33H40O15

>  <MolWeight> (91)
676.6617

>  <Cat> (91)
S2312

>  <Name> (91)
Icariin

>  <Synonyms> (91)
N/A

>  <Target> (91)
PDE

>  <Form> (91)
Free Base

>  <CAS> (91)
489-32-7

>  <URL> (91)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
736

>  <Formula> (92)
C9H9NO

>  <MolWeight> (92)
147.17386

>  <Cat> (92)
S2313

>  <Name> (92)
Indole-3-carbinol

>  <Synonyms> (92)
N/A

>  <Target> (92)
NF-¦ÊB

>  <Form> (92)
Free Base

>  <CAS> (92)
700-06-1

>  <URL> (92)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
737

>  <Formula> (93)
C15H10O6

>  <MolWeight> (93)
286.2363

>  <Cat> (93)
S2314

>  <Name> (93)
Kaempferol

>  <Synonyms> (93)
N/A

>  <Target> (93)
Estrogen/progestogen Receptor modulator

>  <Form> (93)
Free Base

>  <CAS> (93)
520-18-3

>  <URL> (93)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/07312111582D

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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (94)
738

>  <Formula> (94)
C10H9N5O

>  <MolWeight> (94)
215.21136

>  <Cat> (94)
S2316

>  <Name> (94)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (94)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (94)
Others

>  <Form> (94)
Free Base

>  <CAS> (94)
525-79-1

>  <URL> (94)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (95)
739

>  <Formula> (95)
C6H14O6

>  <MolWeight> (95)
182.17176

>  <Cat> (95)
S2317

>  <Name> (95)
L (+)-Rhamnose Monohydrate

>  <Synonyms> (95)
N/A

>  <Target> (95)
Others

>  <Form> (95)
Monohydrate

>  <CAS> (95)
10030-85-0 

>  <URL> (95)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

$$$$
Limonin.cdx
csChFnd80/07312111582D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (96)
740

>  <Formula> (96)
C26H30O8

>  <MolWeight> (96)
470.5116

>  <Cat> (96)
S2319

>  <Name> (96)
Limonin

>  <Synonyms> (96)
N/A

>  <Target> (96)
Others

>  <Form> (96)
Free Base

>  <CAS> (96)
1180-71-8

>  <URL> (96)
http://www.selleckchem.com/products/Limonin.html

$$$$
Magnolol.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (97)
742

>  <Formula> (97)
C18H18O2

>  <MolWeight> (97)
266.33432

>  <Cat> (97)
S2321

>  <Name> (97)
Magnolol

>  <Synonyms> (97)
2,2'-Bichavicol

>  <Target> (97)
NF-¦ÊB

>  <Form> (97)
Free Base

>  <CAS> (97)
528-43-8

>  <URL> (97)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (98)
743

>  <Formula> (98)
C15H24N2O

>  <MolWeight> (98)
248.36386

>  <Cat> (98)
S2322

>  <Name> (98)
Matrine ((+)-Matrine)

>  <Synonyms> (98)
(+)-Matrine

>  <Target> (98)
Opioid Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
519-02-8 

>  <URL> (98)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
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  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (99)
744

>  <Formula> (99)
C15H12O8

>  <MolWeight> (99)
320.25098

>  <Cat> (99)
S2325

>  <Name> (99)
Morin hydrate (Aurantica)

>  <Synonyms> (99)
N/A

>  <Target> (99)
Others

>  <Form> (99)
Hydrate

>  <CAS> (99)
6202-27-3

>  <URL> (99)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/07312111582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (100)
745

>  <Formula> (100)
C15H10O8

>  <MolWeight> (100)
318.2351

>  <Cat> (100)
S2326

>  <Name> (100)
Myricetin (Cannabiscetin)

>  <Synonyms> (100)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (100)
NULL

>  <Form> (100)
Free Base

>  <CAS> (100)
529-44-2

>  <URL> (100)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (101)
746

>  <Formula> (101)
C21H20O12

>  <MolWeight> (101)
464.3763

>  <Cat> (101)
S2327

>  <Name> (101)
Myricitrin (Myricitrine)

>  <Synonyms> (101)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (101)
PKC

>  <Form> (101)
Free Base

>  <CAS> (101)
17912-87-7

>  <URL> (101)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Naringin.cdx
csChFnd80/07312111582D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (102)
748

>  <Formula> (102)
C27H32O14

>  <MolWeight> (102)
580.53458

>  <Cat> (102)
S2329

>  <Name> (102)
Naringin (Naringoside)

>  <Synonyms> (102)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (102)
P450 (e.g. CYP17)

>  <Form> (102)
Free Base

>  <CAS> (102)
10236-47-2 

>  <URL> (102)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/07312111582D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (103)
749

>  <Formula> (103)
C28H36O15

>  <MolWeight> (103)
612.57644

>  <Cat> (103)
S2331

>  <Name> (103)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (103)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (103)
Others

>  <Form> (103)
Free Base

>  <CAS> (103)
20702-77-6 

>  <URL> (103)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/07312111582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (104)
750

>  <Formula> (104)
C21H22O8

>  <MolWeight> (104)
402.39458

>  <Cat> (104)
S2333

>  <Name> (104)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (104)
N/A 

>  <Target> (104)
MMP

>  <Form> (104)
Free Base

>  <CAS> (104)
478-01-3

>  <URL> (104)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (105)
751

>  <Formula> (105)
C30H48O3

>  <MolWeight> (105)
456.70032

>  <Cat> (105)
S2334

>  <Name> (105)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (105)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (105)
Antifection

>  <Form> (105)
Free Base

>  <CAS> (105)
508-02-1

>  <URL> (105)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/07312111582D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (106)
752

>  <Formula> (106)
C20H28O6

>  <MolWeight> (106)
364.43272

>  <Cat> (106)
S2335

>  <Name> (106)
Oridonin (Isodonol)

>  <Synonyms> (106)
Isodonol

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <CAS> (106)
28957-04-2

>  <URL> (106)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Osthole.cdx
csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (107)
754

>  <Formula> (107)
C15H16O3

>  <MolWeight> (107)
244.28574

>  <Cat> (107)
S2337

>  <Name> (107)
Osthole (Osthol)

>  <Synonyms> (107)
Osthol, Ostole, Ostol

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
484-12-8

>  <URL> (107)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 17 12  1  0  0  0  0
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  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (108)
755

>  <Formula> (108)
C15H24N2O2

>  <MolWeight> (108)
264.36326

>  <Cat> (108)
S2338

>  <Name> (108)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (108)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (108)
Others

>  <Form> (108)
Free Base

>  <CAS> (108)
16837-52-8 

>  <URL> (108)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (109)
756

>  <Formula> (109)
C9H10O3

>  <MolWeight> (109)
166.1739

>  <Cat> (109)
S2339

>  <Name> (109)
Paeonol (Peonol)

>  <Synonyms> (109)
Peonol

>  <Target> (109)
MAO

>  <Form> (109)
Free Base

>  <CAS> (109)
552-41-0 

>  <URL> (109)
http://www.selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (110)
757

>  <Formula> (110)
C15H20O3

>  <MolWeight> (110)
248.3175

>  <Cat> (110)
S2341

>  <Name> (110)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (110)
N/A 

>  <Target> (110)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (110)
Free Base

>  <CAS> (110)
20554-84-1

>  <URL> (110)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (111)
758

>  <Formula> (111)
C15H14O5

>  <MolWeight> (111)
274.26866

>  <Cat> (111)
S2342

>  <Name> (111)
Phloretin

>  <Synonyms> (111)
Dihydronaringenin

>  <Target> (111)
SGLT

>  <Form> (111)
Free Base

>  <CAS> (111)
60-82-2

>  <URL> (111)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
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 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (112)
759

>  <Formula> (112)
C21H24O10

>  <MolWeight> (112)
436.40926

>  <Cat> (112)
S2343

>  <Name> (112)
Phlorizin (Phloridzin)

>  <Synonyms> (112)
Phlorhizin, Phlorizoside 

>  <Target> (112)
SGLT

>  <Form> (112)
Free Base

>  <CAS> (112)
60-81-1

>  <URL> (112)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (113)
760

>  <Formula> (113)
C17H19NO3

>  <MolWeight> (113)
285.33766

>  <Cat> (113)
S2344

>  <Name> (113)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (113)
Piperin 

>  <Target> (113)
P450 (e.g. CYP17)

>  <Form> (113)
Free Base

>  <CAS> (113)
94-62-2 

>  <URL> (113)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/07312111582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (114)
761

>  <Formula> (114)
C21H20O10

>  <MolWeight> (114)
432.3775

>  <Cat> (114)
S2346

>  <Name> (114)
Puerarin (Kakonein)

>  <Synonyms> (114)
NPI-31G 

>  <Target> (114)
5-HT Receptor

>  <Form> (114)
Free Base

>  <CAS> (114)
3681-99-0

>  <URL> (114)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/07312111582D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (115)
762

>  <Formula> (115)
C15H14O9

>  <MolWeight> (115)
338.26626

>  <Cat> (115)
S2347

>  <Name> (115)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (115)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (115)
Others

>  <Form> (115)
Dihydrate

>  <CAS> (115)
6151-25-3

>  <URL> (115)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/07312111582D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (116)
763

>  <Formula> (116)
C18H13N3O

>  <MolWeight> (116)
287.31532

>  <Cat> (116)
S2349

>  <Name> (116)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (116)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (116)
COX

>  <Form> (116)
Free Base

>  <CAS> (116)
84-26-4

>  <URL> (116)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (117)
764

>  <Formula> (117)
C27H30O16

>  <MolWeight> (117)
610.5175

>  <Cat> (117)
S2350

>  <Name> (117)
Rutin (Rutoside)

>  <Synonyms> (117)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (117)
NULL

>  <Form> (117)
Free Base

>  <CAS> (117)
153-18-4

>  <URL> (117)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (118)
765

>  <Formula> (118)
C13H18O7

>  <MolWeight> (118)
286.27782

>  <Cat> (118)
S2351

>  <Name> (118)
Salicin (Salicoside, Salicine)

>  <Synonyms> (118)
Salicoside, Salicine

>  <Target> (118)
COX

>  <Form> (118)
Free Base

>  <CAS> (118)
138-52-3

>  <URL> (118)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/07312111582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (119)
766

>  <Formula> (119)
C20H36O2

>  <MolWeight> (119)
308.49864

>  <Cat> (119)
S2354

>  <Name> (119)
Sclareol

>  <Synonyms> (119)
N/A

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <CAS> (119)
515-03-7

>  <URL> (119)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/07312111582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (120)
767

>  <Formula> (120)
C15H12O8

>  <MolWeight> (120)
320.25098

>  <Cat> (120)
S2399

>  <Name> (120)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (120)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
27200-12-0

>  <URL> (120)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/07312111582D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (121)
768

>  <Formula> (121)
C9H9NaO5

>  <MolWeight> (121)
220.15453

>  <Cat> (121)
S2401

>  <Name> (121)
Sodium Danshensu

>  <Synonyms> (121)
N/A

>  <Target> (121)
P450

>  <Form> (121)
Sodium Salt

>  <CAS> (121)
67920-52-9

>  <URL> (121)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/07312111582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (122)
769

>  <Formula> (122)
C15H12O4

>  <MolWeight> (122)
256.25338

>  <Cat> (122)
S2404

>  <Name> (122)
Isoliquiritigenin

>  <Synonyms> (122)
N/A

>  <Target> (122)
Others

>  <Form> (122)
Free Base

>  <CAS> (122)
961-29-5

>  <URL> (122)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
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 10 20  1  6  0  0  0
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  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (123)
770

>  <Formula> (123)
C15H22N2O

>  <MolWeight> (123)
246.34798

>  <Cat> (123)
S2405

>  <Name> (123)
Sophocarpine

>  <Synonyms> (123)
N/A

>  <Target> (123)
Others

>  <Form> (123)
Free Base

>  <CAS> (123)
6483-15-4

>  <URL> (123)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Astragaloside A.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (124)
777

>  <Formula> (124)
C41H68O14

>  <MolWeight> (124)
784.97022

>  <Cat> (124)
S2415

>  <Name> (124)
Astragaloside A

>  <Synonyms> (124)
Cyclosiversioside F

>  <Target> (124)
Calcium Channel

>  <Form> (124)
Free Base

>  <CAS> (124)
83207-58-3

>  <URL> (124)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (125)
782

>  <Formula> (125)
C16H14O4

>  <MolWeight> (125)
270.27996

>  <Cat> (125)
S3942

>  <Name> (125)
Cardamonin

>  <Synonyms> (125)
Alpinetin chalcone

>  <Target> (125)
Calcium Channel

>  <Form> (125)
free base

>  <CAS> (125)
18956-16-6

>  <URL> (125)
http://selleckchem.com/products/cardamonin.html

$$$$
Estriol.cdx
csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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 10 19  1  6  0  0  0
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 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (126)
785

>  <Formula> (126)
C18H24O3

>  <MolWeight> (126)
288.38136

>  <Cat> (126)
S2466

>  <Name> (126)
Estriol

>  <Synonyms> (126)
Oestriol

>  <Target> (126)
Estrogen/progestogen Receptor

>  <Form> (126)
Free Base

>  <CAS> (126)
50-27-1

>  <URL> (126)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  5  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (127)
817

>  <Formula> (127)
C17H22BrNO4

>  <MolWeight> (127)
384.26488

>  <Cat> (127)
S2508

>  <Name> (127)
Scopolamine hydrobromide

>  <Synonyms> (127)
N/A

>  <Target> (127)
AChR

>  <Form> (127)
Hydrobromide

>  <CAS> (127)
114-49-8

>  <URL> (127)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Asaraldehyde.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (128)
831

>  <Formula> (128)
C10H12O4

>  <MolWeight> (128)
196.19988

>  <Cat> (128)
S2531

>  <Name> (128)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (128)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (128)
COX

>  <Form> (128)
Free Base

>  <CAS> (128)
4460-86-0 

>  <URL> (128)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
Neohesperidin.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
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 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (129)
848

>  <Formula> (129)
C28H34O15

>  <MolWeight> (129)
610.56056

>  <Cat> (129)
S2332

>  <Name> (129)
Neohesperidin

>  <Synonyms> (129)
N/A

>  <Target> (129)
ROS

>  <Form> (129)
Free Base

>  <CAS> (129)
13241-33-3 

>  <URL> (129)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Niacin(acid).cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (130)
864

>  <Formula> (130)
C6H5NO2

>  <MolWeight> (130)
123.1094

>  <Cat> (130)
S1744

>  <Name> (130)
Niacin (Nicotinic acid)

>  <Synonyms> (130)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (130)
Vitamin

>  <Form> (130)
Free Base

>  <CAS> (130)
59-67-6

>  <URL> (130)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Ginkgolide A.cdx
csChFnd80/07312111582D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (131)
906

>  <Formula> (131)
C20H24O9

>  <MolWeight> (131)
408.39916

>  <Cat> (131)
S2026

>  <Name> (131)
Ginkgolide A

>  <Synonyms> (131)
BN52020

>  <Target> (131)
GABA Receptor

>  <Form> (131)
Free Base

>  <CAS> (131)
15291-75-5

>  <URL> (131)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/07312111582D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (132)
907

>  <Formula> (132)
C21H20O6

>  <MolWeight> (132)
368.3799

>  <Cat> (132)
S1848

>  <Name> (132)
Curcumin

>  <Synonyms> (132)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (132)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (132)
Free Base

>  <CAS> (132)
458-37-7

>  <URL> (132)
http://www.selleckchem.com/products/Curcumin.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/07312111582D

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    3.6458    7.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (133)
987

>  <Formula> (133)
C33H47NO13

>  <MolWeight> (133)
665.72518

>  <Cat> (133)
S1517

>  <Name> (133)
Natamycin

>  <Synonyms> (133)
Pimaricin

>  <Target> (133)
Antifection

>  <Form> (133)
Free Base

>  <CAS> (133)
7681-93-8

>  <URL> (133)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/07312111582D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (134)
988

>  <Formula> (134)
C47H75NO17

>  <MolWeight> (134)
926.0949

>  <Cat> (134)
S1934

>  <Name> (134)
Nystatin (Fungicidin)

>  <Synonyms> (134)
N/A

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
1400-61-9

>  <URL> (134)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
10-DAB.cdx
csChFnd80/07312111582D

 41 45  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (135)
1001

>  <Formula> (135)
C29H36O10

>  <MolWeight> (135)
544.59014

>  <Cat> (135)
S2409

>  <Name> (135)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
32981-86-5

>  <URL> (135)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (136)
1002

>  <Formula> (136)
C45H53NO14

>  <MolWeight> (136)
831.90062

>  <Cat> (136)
S2408

>  <Name> (136)
Cephalomannine

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
71610-00-9

>  <URL> (136)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (137)
1003

>  <Formula> (137)
C11H14O5

>  <MolWeight> (137)
226.22586

>  <Cat> (137)
S2412

>  <Name> (137)
Genipin

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
6902-77-8

>  <URL> (137)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposide.cdx
csChFnd80/07312111582D

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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (138)
1004

>  <Formula> (138)
C17H24O10

>  <MolWeight> (138)
388.36646

>  <Cat> (138)
S2411

>  <Name> (138)
Geniposide

>  <Synonyms> (138)
N/A

>  <Target> (138)
Others

>  <Form> (138)
Free Base

>  <CAS> (138)
24512-63-8

>  <URL> (138)
http://www.selleckchem.com/products/geniposide.html

$$$$
Geniposidic acid.cdx
csChFnd80/07312111582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
1005

>  <Formula> (139)
C16H22O10

>  <MolWeight> (139)
374.33988

>  <Cat> (139)
S2413

>  <Name> (139)
Geniposidic acid

>  <Synonyms> (139)
N/A

>  <Target> (139)
Immunology & Inflammation related

>  <Form> (139)
Free Base

>  <CAS> (139)
27741-01-1

>  <URL> (139)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Paeoniflorin.cdx
csChFnd80/07312111582D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13  9  1  1  0  0  0
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M  END
>  <Mol_ID> (140)
1008

>  <Formula> (140)
C23H28O11

>  <MolWeight> (140)
480.46182

>  <Cat> (140)
S2410

>  <Name> (140)
Paeoniflorin

>  <Synonyms> (140)
N/A

>  <Target> (140)
Others

>  <Form> (140)
Free Base

>  <CAS> (140)
23180-57-6 

>  <URL> (140)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Scopine.cdx
csChFnd80/07312111582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (141)
1010

>  <Formula> (141)
C8H13NO2

>  <MolWeight> (141)
155.19432

>  <Cat> (141)
S2545

>  <Name> (141)
Scopine

>  <Synonyms> (141)
N/A

>  <Target> (141)
Adrenergic Receptor

>  <Form> (141)
Free Base

>  <CAS> (141)
498-45-3

>  <URL> (141)
http://www.selleckchem.com/products/scopine.html

$$$$
Cytidine.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (142)
1015

>  <Formula> (142)
C9H13N3O5

>  <MolWeight> (142)
243.21662

>  <Cat> (142)
S2053

>  <Name> (142)
Cytidine

>  <Synonyms> (142)
N/A

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <CAS> (142)
65-46-3

>  <URL> (142)
http://www.selleckchem.com/products/cytidine.html

$$$$
Tylosin tartrate.cdx
csChFnd80/07312111582D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    9.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951   17.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5444    7.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7568    5.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9692    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9692    7.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7568    8.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1775    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5486    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1237    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1237    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2200    2.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4324    1.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6449    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 69 75  1  6  0  0  0
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M  END
>  <Mol_ID> (143)
1047

>  <Formula> (143)
C50H83NO23

>  <MolWeight> (143)
1066.18692

>  <Cat> (143)
S3162

>  <Name> (143)
Tylosin tartrate

>  <Synonyms> (143)
N/A 

>  <Target> (143)
Antifection

>  <Form> (143)
Tartrate

>  <CAS> (143)
74610-55-2

>  <URL> (143)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Catharanthine.cdx
csChFnd80/07312111582D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (144)
1065

>  <Formula> (144)
C21H24N2O2

>  <MolWeight> (144)
336.42746

>  <Cat> (144)
S3202

>  <Name> (144)
Catharanthine

>  <Synonyms> (144)
N/A 

>  <Target> (144)
AChR

>  <Form> (144)
Free Base

>  <CAS> (144)
2468-21-5

>  <URL> (144)
http://www.selleckchem.com/products/catharanthine.html

$$$$
Ascorbic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (145)
1070

>  <Formula> (145)
C6H8O6

>  <MolWeight> (145)
176.12412

>  <Cat> (145)
S3114

>  <Name> (145)
Vitamin C (Ascorbic acid)

>  <Synonyms> (145)
N/A 

>  <Target> (145)
Vitamin

>  <Form> (145)
Free Base

>  <CAS> (145)
50-81-7

>  <URL> (145)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Equol.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (146)
1079

>  <Formula> (146)
C15H14O3

>  <MolWeight> (146)
242.26986

>  <Cat> (146)
S2450

>  <Name> (146)
Equol

>  <Synonyms> (146)
N/A 

>  <Target> (146)
Estrogen/progestogen Receptor

>  <Form> (146)
Free Base

>  <CAS> (146)
531-95-3

>  <URL> (146)
http://www.selleckchem.com/products/equol.html

$$$$
Forskolin.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
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  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (147)
1094

>  <Formula> (147)
C22H34O7

>  <MolWeight> (147)
410.50116

>  <Cat> (147)
S2449

>  <Name> (147)
Forskolin

>  <Synonyms> (147)
Coleonol

>  <Target> (147)
cAMP

>  <Form> (147)
Free Base

>  <CAS> (147)
66575-29-9

>  <URL> (147)
http://www.selleckchem.com/products/forskolin.html

$$$$
Vanillin.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
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  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (148)
1103

>  <Formula> (148)
C8H8O3

>  <MolWeight> (148)
152.14732

>  <Cat> (148)
S3071

>  <Name> (148)
Vanillin 

>  <Synonyms> (148)
N/A

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
121-33-5

>  <URL> (148)
http://www.selleckchem.com/products/vanillin.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (149)
1107

>  <Formula> (149)
C9H10O3

>  <MolWeight> (149)
166.1739

>  <Cat> (149)
S2425

>  <Name> (149)
Apocynin (Acetovanillone)

>  <Synonyms> (149)
N/A

>  <Target> (149)
NADPH oxidase

>  <Form> (149)
Free Base

>  <CAS> (149)
498-02-2

>  <URL> (149)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (150)
1108

>  <Formula> (150)
C23H28O6

>  <MolWeight> (150)
400.46482

>  <Cat> (150)
S3600

>  <Name> (150)
Schisandrin B

>  <Synonyms> (150)
N/A

>  <Target> (150)
Others

>  <Form> (150)
Free Base

>  <CAS> (150)
61281-37-6

>  <URL> (150)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/07312111582D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (151)
1109

>  <Formula> (151)
C38H44O8

>  <MolWeight> (151)
628.75116

>  <Cat> (151)
S2448

>  <Name> (151)
Gambogic Acid

>  <Synonyms> (151)
N/A

>  <Target> (151)
Bcl-2,Caspase

>  <Form> (151)
Free Base

>  <CAS> (151)
2752-65-0

>  <URL> (151)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
Betulinic acid.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (152)
1123

>  <Formula> (152)
C30H48O3

>  <MolWeight> (152)
456.70032

>  <Cat> (152)
S3603

>  <Name> (152)
Betulinic acid

>  <Target> (152)
N/A

>  <Form> (152)
Free Base

>  <CAS> (152)
472-15-1

>  <URL> (152)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/07312111582D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (153)
1124

>  <Formula> (153)
C20H24O6

>  <MolWeight> (153)
360.40096

>  <Cat> (153)
S3604

>  <Name> (153)
Triptolide

>  <Synonyms> (153)
N/A

>  <Target> (153)
NF-¦ÊB

>  <Form> (153)
Free Base

>  <CAS> (153)
38748-32-2

>  <URL> (153)
http://www.selleckchem.com/products/triptolide.html

$$$$
Melatonin.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (154)
1168

>  <Formula> (154)
C13H16N2O2

>  <MolWeight> (154)
232.27834

>  <Cat> (154)
S1204

>  <Name> (154)
Melatonin

>  <Synonyms> (154)
Melatonex

>  <Target> (154)
MT Receptor

>  <Form> (154)
Free Base

>  <CAS> (154)
73-31-4

>  <URL> (154)
http://www.selleckchem.com/products/Melatonin.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (155)
1254

>  <Formula> (155)
C8H14BrNO2

>  <MolWeight> (155)
236.10626

>  <Cat> (155)
S2614

>  <Name> (155)
Arecoline HBr

>  <Synonyms> (155)
N/A

>  <Target> (155)
AChR

>  <Form> (155)
HBr

>  <CAS> (155)
300-08-3 

>  <URL> (155)
http://www.selleckchem.com/products/arecoline.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.8095    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7011    3.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7399    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    5.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654    2.4010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7823    3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6796    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (156)
1271

>  <Formula> (156)
C17H23NO3

>  <MolWeight> (156)
289.36942

>  <Cat> (156)
S4014

>  <Name> (156)
Hyoscyamine (Daturine)

>  <Synonyms> (156)
N/A

>  <Target> (156)
AChR

>  <Form> (156)
Free Base

>  <CAS> (156)
101-31-5

>  <URL> (156)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
sennoside A.cdx
csChFnd80/07312111582D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (157)
1275

>  <Formula> (157)
C42H38O20

>  <MolWeight> (157)
862.73912

>  <Cat> (157)
S4033

>  <Name> (157)
Sennoside A

>  <Synonyms> (157)
N/A

>  <Target> (157)
Others

>  <Form> (157)
Free Base

>  <CAS> (157)
81-27-6

>  <URL> (157)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (158)
1276

>  <Formula> (158)
C42H38O20

>  <MolWeight> (158)
862.73912

>  <Cat> (158)
S4018

>  <Name> (158)
Sennoside B

>  <Synonyms> (158)
N/A

>  <Target> (158)
Others

>  <Form> (158)
Free Base

>  <CAS> (158)
128-57-4

>  <URL> (158)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
SN-38.cdx
csChFnd80/07312111582D

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 10 15  1  0  0  0  0
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 11 15  2  0  0  0  0
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 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
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 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (159)
1283

>  <Formula> (159)
C22H20N2O5

>  <MolWeight> (159)
392.4046

>  <Cat> (159)
S4908

>  <Name> (159)
SN-38

>  <Synonyms> (159)
N/A

>  <Target> (159)
Topoisomerase

>  <Form> (159)
Free Base

>  <CAS> (159)
86639-52-3

>  <URL> (159)
http://www.selleckchem.com/products/sn-38.html

$$$$
Vitamin D3.cdx
csChFnd80/07312111582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (160)
1291

>  <Formula> (160)
C27H44O

>  <MolWeight> (160)
384.63766

>  <Cat> (160)
S4063

>  <Name> (160)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (160)
N/A

>  <Target> (160)
Vitamin

>  <Form> (160)
Free Base

>  <CAS> (160)
67-97-0

>  <URL> (160)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Vitamin D2.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (161)
1300

>  <Formula> (161)
C28H44O

>  <MolWeight> (161)
396.64836

>  <Cat> (161)
S4035

>  <Name> (161)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (161)
N/A

>  <Target> (161)
DNA/RNA Synthesis

>  <Form> (161)
Free Base

>  <CAS> (161)
50-14-6

>  <URL> (161)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Mequinol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (162)
1314

>  <Formula> (162)
C7H8O2

>  <MolWeight> (162)
124.13722

>  <Cat> (162)
S4077

>  <Name> (162)
Mequinol

>  <Synonyms> (162)
N/A

>  <Target> (162)
Others

>  <Form> (162)
Free Base

>  <CAS> (162)
150-76-5

>  <URL> (162)
http://www.selleckchem.com/products/mequinol.html

$$$$
Deoxyarbutin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (163)
1329

>  <Formula> (163)
C11H14O3

>  <MolWeight> (163)
194.22706

>  <Cat> (163)
S4132

>  <Name> (163)
Deoxyarbutin

>  <Synonyms> (163)
D-arbutin

>  <Target> (163)
Tyrosinase

>  <Form> (163)
Free Base

>  <CAS> (163)
53936-56-4

>  <URL> (163)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Coumarin.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (164)
1359

>  <Formula> (164)
C9H6O2

>  <MolWeight> (164)
146.14274

>  <Cat> (164)
S4170

>  <Name> (164)
Coumarin

>  <Synonyms> (164)
N/A

>  <Target> (164)
PARP

>  <Form> (164)
Free Base

>  <CAS> (164)
91-64-5

>  <URL> (164)
http://www.selleckchem.com/products/coumarin.html

$$$$
Doxofylline.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0132    5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7221    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    6.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  2  0  0  0  0
  2 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
>  <Mol_ID> (165)
1363

>  <Formula> (165)
C11H14N4O4

>  <MolWeight> (165)
266.25326

>  <Cat> (165)
S4164

>  <Name> (165)
Doxofylline

>  <Synonyms> (165)
N/A

>  <Target> (165)
PDE

>  <Form> (165)
Free Base

>  <CAS> (165)
69975-86-6

>  <URL> (165)
http://www.selleckchem.com/products/doxofylline.html

$$$$
Bergapten.cdx
csChFnd80/07312111582D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (166)
1383

>  <Formula> (166)
C12H8O4

>  <MolWeight> (166)
216.18952

>  <Cat> (166)
S4239

>  <Name> (166)
Bergapten

>  <Synonyms> (166)
N/A

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
484-20-8

>  <URL> (166)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/07312111582D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
  7 13  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (167)
1385

>  <Formula> (167)
C37H38N2O6

>  <MolWeight> (167)
606.70742

>  <Cat> (167)
S4238

>  <Name> (167)
Cepharanthine

>  <Synonyms> (167)
N/A

>  <Target> (167)
TNF-alpha

>  <Form> (167)
Free Base

>  <CAS> (167)
481-49-2

>  <URL> (167)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Benzoic acid .cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (168)
1422

>  <Formula> (168)
C7H6O2

>  <MolWeight> (168)
122.12134

>  <Cat> (168)
S4161

>  <Name> (168)
Benzoic acid

>  <Synonyms> (168)
N/A

>  <Target> (168)
Others

>  <Form> (168)
Free Base

>  <CAS> (168)
65-85-0 

>  <URL> (168)
http://www.selleckchem.com/products/benzoic-acid.html

$$$$
Erythritol.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (169)
1431

>  <Formula> (169)
C4H10O4

>  <MolWeight> (169)
122.1198

>  <Cat> (169)
S4224

>  <Name> (169)
Erythritol

>  <Synonyms> (169)
N/A

>  <Target> (169)
Others

>  <Form> (169)
Free Base

>  <CAS> (169)
149-32-6

>  <URL> (169)
http://www.selleckchem.com/products/erythritol.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (170)
1443

>  <Formula> (170)
C11H17ClN2O2

>  <MolWeight> (170)
244.71788

>  <Cat> (170)
S4231

>  <Name> (170)
Pilocarpine HCl

>  <Synonyms> (170)
N/A

>  <Target> (170)
AChR

>  <Form> (170)
Hydrochloride

>  <CAS> (170)
54-71-7

>  <URL> (170)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
Aloe-emodin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (171)
1458

>  <Formula> (171)
C15H10O5

>  <MolWeight> (171)
270.2369

>  <Cat> (171)
S2259

>  <Name> (171)
Aloe-emodin

>  <Synonyms> (171)
N/A

>  <Target> (171)
Antifection

>  <Form> (171)
Free Base

>  <CAS> (171)
481-72-1

>  <URL> (171)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
1479

>  <Formula> (172)
C15H12O7

>  <MolWeight> (172)
304.25158

>  <Cat> (172)
S2366

>  <Name> (172)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (172)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (172)
VEGFR

>  <Form> (172)
Free Base

>  <CAS> (172)
480-18-2

>  <URL> (172)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Diacerein.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
1484

>  <Formula> (173)
C19H12O8

>  <MolWeight> (173)
368.29378

>  <Cat> (173)
S4267

>  <Name> (173)
Diacerein

>  <Synonyms> (173)
N/A

>  <Target> (173)
IL Receptor

>  <Form> (173)
Free Base

>  <CAS> (173)
13739-02-1

>  <URL> (173)
http://www.selleckchem.com/products/diacerein.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/07312111582D

 79 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
1498

>  <Formula> (174)
C53H66N4O20

>  <MolWeight> (174)
1079.10594

>  <Cat> (174)
S4269

>  <Name> (174)
Vinorelbine Tartrate

>  <Synonyms> (174)
N/A

>  <Target> (174)
Microtubule Associated

>  <Form> (174)
Tartrate

>  <CAS> (174)
125317-39-7

>  <URL> (174)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (175)
1502

>  <Formula> (175)
C46H58N4O14S

>  <MolWeight> (175)
923.03612

>  <Cat> (175)
S1241

>  <Name> (175)
Vincristine Sulfate

>  <Synonyms> (175)
Leurocristine

>  <Target> (175)
Microtubule Associ

>  <Form> (175)
Free Base

>  <CAS> (175)
2068-78-2

>  <URL> (175)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Dicoumarol.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
1520

>  <Formula> (176)
C19H12O6

>  <MolWeight> (176)
336.29498

>  <Cat> (176)
S4299

>  <Name> (176)
Dicoumarol

>  <Synonyms> (176)
Dicumarol

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
66-76-2

>  <URL> (176)
http://www.selleckchem.com/products/dicoumarol.html

$$$$
S4503.cdx
csChFnd80/07312111582D

 31 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
1556

>  <Formula> (177)
C18H32CaN2O10

>  <MolWeight> (177)
476.53208

>  <Cat> (177)
S4503

>  <Name> (177)
Calcium D-Panthotenate

>  <Synonyms> (177)
D-Pantothenic Acid Calcium

>  <Target> (177)
Vitamin

>  <Form> (177)
Free Base

>  <CAS> (177)
137-08-6

>  <URL> (177)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07312111582D

 44 46  0  0  0  0  0  0  0  0999 V2000
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 31 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (178)
1557

>  <Formula> (178)
C32H34O10

>  <MolWeight> (178)
578.60636

>  <Cat> (178)
S2303

>  <Name> (178)
gossypol-Acetic acid

>  <Synonyms> (178)
Pogosin, AT101

>  <Target> (178)
Dehydrogenase

>  <Form> (178)
Acetate

>  <CAS> (178)
12542-36-8

>  <URL> (178)
http://www.selleckchem.com/products/Gossypol.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/07312111582D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 49 31  1  6  0  0  0
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 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
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 47 58  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
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 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (179)
1564

>  <Formula> (179)
C46H60N4O13S

>  <MolWeight> (179)
909.0526

>  <Cat> (179)
S4505

>  <Name> (179)
Vinblastine sulfate

>  <Synonyms> (179)
NSC49842

>  <Target> (179)
Microtubule Associated

>  <Form> (179)
Free Base

>  <CAS> (179)
143-67-9

>  <URL> (179)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/07312111582D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (180)
1570

>  <Formula> (180)
C12H11N5

>  <MolWeight> (180)
225.24924

>  <Cat> (180)
S4511

>  <Name> (180)
6-Benzylaminopurine

>  <Synonyms> (180)
N/A

>  <Target> (180)
Others

>  <Form> (180)
Free Base

>  <CAS> (180)
1214-39-7

>  <URL> (180)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
i-Inositol.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (181)
1579

>  <Formula> (181)
C6H12O6

>  <MolWeight> (181)
180.15588

>  <Cat> (181)
S4530

>  <Name> (181)
i-Inositol

>  <Synonyms> (181)
myo-inositol

>  <Target> (181)
Others

>  <Form> (181)
Free Base

>  <CAS> (181)
87-89-8

>  <URL> (181)
http://www.selleckchem.com/products/i-inositol.html

$$$$

csChFnd80/07312111582D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1581

>  <Formula> (182)
C6H13Li3O11

>  <MolWeight> (182)
281.98382

>  <Cat> (182)
S4519

>  <Name> (182)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (182)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <CAS> (182)
6080-58-6

>  <URL> (182)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Ethylparaben.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (183)
1583

>  <Formula> (183)
C9H10O3

>  <MolWeight> (183)
166.1739

>  <Cat> (183)
S4525

>  <Name> (183)
Ethylparaben

>  <Synonyms> (183)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (183)
Antifection

>  <Form> (183)
Free Base

>  <CAS> (183)
120-47-8

>  <URL> (183)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Danthron.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (184)
1594

>  <Formula> (184)
C14H8O4

>  <MolWeight> (184)
240.21092

>  <Cat> (184)
S4561

>  <Name> (184)
Danthron

>  <Synonyms> (184)
chrysazin, Antrapurol

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
117-10-2

>  <URL> (184)
http://www.selleckchem.com/products/danthron.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (185)
1610

>  <Formula> (185)
C10H16O

>  <MolWeight> (185)
152.23344

>  <Cat> (185)
S4516

>  <Name> (185)
(+)-Camphor

>  <Synonyms> (185)
N/A

>  <Target> (185)
TRPV

>  <Form> (185)
Free Base

>  <CAS> (185)
464-49-3

>  <URL> (185)
http://www.selleckchem.com/products/camphor.html

$$$$
S4596 Cefixime.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (186)
1617

>  <Formula> (186)
C16H15N5O7S2

>  <MolWeight> (186)
453.4496

>  <Cat> (186)
S4596

>  <Name> (186)
Cefixime

>  <Synonyms> (186)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (186)
Antifection

>  <Form> (186)
Free Base

>  <CAS> (186)
79350-37-1

>  <URL> (186)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (187)
1644

>  <Formula> (187)
C7H6O5

>  <MolWeight> (187)
170.11954

>  <Cat> (187)
S4603

>  <Name> (187)
Gallic acid

>  <Synonyms> (187)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (187)
ROS

>  <Form> (187)
Free Base

>  <CAS> (187)
149-91-7

>  <URL> (187)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/07312111582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (188)
1661

>  <Formula> (188)
C9H16O4

>  <MolWeight> (188)
188.22094

>  <Cat> (188)
S4550

>  <Name> (188)
Azelaic acid

>  <Synonyms> (188)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (188)
Antifection

>  <Form> (188)
Free Base

>  <CAS> (188)
123-99-9

>  <URL> (188)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (189)
1672

>  <Formula> (189)
C20H26N2O2

>  <MolWeight> (189)
326.43264

>  <Cat> (189)
S4658

>  <Name> (189)
Hydroquinidine

>  <Synonyms> (189)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (189)
Others

>  <Form> (189)
Free Base

>  <CAS> (189)
1435-55-8

>  <URL> (189)
http://www.selleckchem.com/products/hydroquinidine.html

$$$$
S4686 Escin.cdx
csChFnd80/07312111582D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (190)
1697

>  <Formula> (190)
C55H86O24

>  <MolWeight> (190)
1131.25694

>  <Cat> (190)
S4690

>  <Name> (190)
Escin

>  <Synonyms> (190)
Aescin

>  <Target> (190)
Immunology & Inflammation related

>  <Form> (190)
Free Base

>  <CAS> (190)
6805-41-0

>  <URL> (190)
http://www.selleckchem.com/products/escin.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
1701

>  <Formula> (191)
C9H6O4

>  <MolWeight> (191)
178.14154

>  <Cat> (191)
S4711

>  <Name> (191)
Esculetin

>  <Synonyms> (191)
Cichorigenin|Aesculetin

>  <Target> (191)
Others

>  <Form> (191)
Free Base

>  <CAS> (191)
305-01-1

>  <URL> (191)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (192)
1702

>  <Formula> (192)
C10H7NO3

>  <MolWeight> (192)
189.16748

>  <Cat> (192)
S4719

>  <Name> (192)
Kynurenic acid

>  <Synonyms> (192)
Quinurenic acid|Kynurenate

>  <Target> (192)
Others

>  <Form> (192)
Free Base

>  <CAS> (192)
492-27-3

>  <URL> (192)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (193)
1704

>  <Formula> (193)
C8H5NO2

>  <MolWeight> (193)
147.1308

>  <Cat> (193)
S4717

>  <Name> (193)
Isatin

>  <Synonyms> (193)
2,3-Indolinedione

>  <Target> (193)
MAO

>  <Form> (193)
Free Base

>  <CAS> (193)
91-56-5

>  <URL> (193)
http://www.selleckchem.com/products/isatin.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (194)
1708

>  <Formula> (194)
C10H20O

>  <MolWeight> (194)
156.2652

>  <Cat> (194)
S4714

>  <Name> (194)
(-)-Menthol

>  <Synonyms> (194)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (194)
Others

>  <Form> (194)
Free Base

>  <CAS> (194)
2216-51-5

>  <URL> (194)
http://www.selleckchem.com/products/-menthol.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (195)
1710

>  <Formula> (195)
C12H24O2

>  <MolWeight> (195)
200.31776

>  <Cat> (195)
S4726

>  <Name> (195)
Lauric Acid

>  <Synonyms> (195)
N/A

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <CAS> (195)
143-07-7

>  <URL> (195)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (196)
1715

>  <Formula> (196)
C15H14O6

>  <MolWeight> (196)
290.26806

>  <Cat> (196)
S4723

>  <Name> (196)
(-)Epicatechin

>  <Synonyms> (196)
L-Epicatechin, (-)-Epicatechol

>  <Target> (196)
Others

>  <Form> (196)
Free Base

>  <CAS> (196)
490-46-0

>  <URL> (196)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07312111582D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
1720

>  <Formula> (197)
C36H30O16

>  <MolWeight> (197)
718.6138

>  <Cat> (197)
S4735

>  <Name> (197)
Salvianolic acid B

>  <Synonyms> (197)
Lithospermate B

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
121521-90-2

>  <URL> (197)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (198)
1725

>  <Formula> (198)
C27H39NO3

>  <MolWeight> (198)
425.60346

>  <Cat> (198)
S4747

>  <Name> (198)
Jervine

>  <Synonyms> (198)
11-Ketocyclopamine

>  <Target> (198)
Hedgehog/Smoothened

>  <Form> (198)
Free Base

>  <CAS> (198)
469-59-0

>  <URL> (198)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (199)
1726

>  <Formula> (199)
C30H52O3

>  <MolWeight> (199)
460.73208

>  <Cat> (199)
S4746

>  <Name> (199)
(20S)-Protopanaxadiol

>  <Synonyms> (199)
20-Epiprotopanaxadiol

>  <Target> (199)
Others

>  <Form> (199)
Free Base

>  <CAS> (199)
30636-90-9

>  <URL> (199)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (200)
1727

>  <Formula> (200)
C14H12O4

>  <MolWeight> (200)
244.24268

>  <Cat> (200)
S4739

>  <Name> (200)
Oxyresveratrol

>  <Synonyms> (200)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (200)
Others

>  <Form> (200)
Free Base

>  <CAS> (200)
29700-22-9

>  <URL> (200)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/07312111582D

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 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (201)
1728

>  <Formula> (201)
C27H34O11

>  <MolWeight> (201)
534.55226

>  <Cat> (201)
S4738

>  <Name> (201)
Arctiin

>  <Synonyms> (201)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
20362-31-6

>  <URL> (201)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07312111582D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (202)
1729

>  <Formula> (202)
C11H6O3

>  <MolWeight> (202)
186.16354

>  <Cat> (202)
S4737

>  <Name> (202)
Psoralen

>  <Synonyms> (202)
psoralene, Ficusin, Furocoumarin

>  <Target> (202)
DNA/RNA Synthesis

>  <Form> (202)
Free Base

>  <CAS> (202)
66-97-7

>  <URL> (202)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/07312111582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (203)
1730

>  <Formula> (203)
C21H20O10

>  <MolWeight> (203)
432.3775

>  <Cat> (203)
S2301

>  <Name> (203)
Genistin (Genistoside)

>  <Synonyms> (203)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (203)
Others

>  <Form> (203)
Free Base

>  <CAS> (203)
529-59-9

>  <URL> (203)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/07312111582D

 68 75  0  0  0  0  0  0  0  0999 V2000
    9.8438    4.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7230    5.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0020    5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530    3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    4.4179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7230    6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020    6.4165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7298    5.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7230    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    3.0727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4255    5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5463    5.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    7.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595    7.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0747    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255    2.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2673    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8884    8.0696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2673    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3554    9.4052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8317    6.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9954    0.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7565    9.6852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4309   10.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2233    7.2103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7079    1.6999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2233   11.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1855    6.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5963   11.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.5863    6.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0633   12.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5209   10.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    3.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4557    5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1573   13.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4641   12.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8939   10.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.5681   15.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3609   11.8519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8939   14.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8090    9.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6903   16.0921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9692   15.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2895   15.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4928   17.6611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2233   18.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9692   19.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 67  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  8 14  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
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 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
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 35 40  1  0  0  0  0
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 42 48  1  0  0  0  0
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 45 51  1  0  0  0  0
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 60 64  1  6  0  0  0
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 63 66  1  1  0  0  0
M  END
>  <Mol_ID> (204)
1731

>  <Formula> (204)
C44H70O22

>  <MolWeight> (204)
951.0134

>  <Cat> (204)
S4742

>  <Name> (204)
Rebaudioside C

>  <Synonyms> (204)
Dulcoside B

>  <Target> (204)
Others

>  <Form> (204)
Free Base

>  <CAS> (204)
63550-99-2

>  <URL> (204)
http://www.selleckchem.com/products/rebaudioside-c.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (205)
1732

>  <Formula> (205)
C16H12O5

>  <MolWeight> (205)
284.26348

>  <Cat> (205)
S4743

>  <Name> (205)
Wogonin

>  <Synonyms> (205)
Vogonin

>  <Target> (205)
CDK

>  <Form> (205)
Free Base

>  <CAS> (205)
632-85-9

>  <URL> (205)
http://www.selleckchem.com/products/wogonin.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (206)
1745

>  <Formula> (206)
C29H36O6

>  <MolWeight> (206)
480.59254

>  <Cat> (206)
S3608

>  <Name> (206)
Demethylzeylasteral (T-96)

>  <Synonyms> (206)
N/A

>  <Target> (206)
UGT1A6,UGT2B7

>  <Form> (206)
free base

>  <CAS> (206)
107316-88-1

>  <URL> (206)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07312111582D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (207)
1747

>  <Formula> (207)
C37H42Cl2N2O6

>  <MolWeight> (207)
681.64518

>  <Cat> (207)
S3609

>  <Name> (207)
Berbamine (dihydrochloride)

>  <Synonyms> (207)
N/A

>  <Target> (207)
NF-¦ÊB,bcr/abl

>  <Form> (207)
dihydrochloride

>  <CAS> (207)
6078-17-7

>  <URL> (207)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07312111582D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (208)
1748

>  <Formula> (208)
C18H16O8

>  <MolWeight> (208)
360.31484

>  <Cat> (208)
S3612

>  <Name> (208)
Rosmarinic acid

>  <Synonyms> (208)
Rosemary acid

>  <Target> (208)
IKK ¦Â

>  <Form> (208)
free base

>  <CAS> (208)
20283-92-5

>  <URL> (208)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/07312111582D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   17.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
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 10 17  1  0  0  0  0
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M  END
>  <Mol_ID> (209)
1749

>  <Formula> (209)
C45H76N2O15

>  <MolWeight> (209)
885.08934

>  <Cat> (209)
S3618

>  <Name> (209)
Acetylspiramycin (ASPM)

>  <Synonyms> (209)
Spiramycin II, Foromacidin B

>  <Target> (209)
Others

>  <Form> (209)
free base

>  <CAS> (209)
24916-51-6

>  <URL> (209)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (210)
1751

>  <Formula> (210)
C37H40N2O6

>  <MolWeight> (210)
608.7233

>  <Cat> (210)
S3606

>  <Name> (210)
Fangchinoline

>  <Synonyms> (210)
N/A

>  <Target> (210)
HIV-1

>  <Form> (210)
free base

>  <CAS> (210)
33889-68-8

>  <URL> (210)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (211)
1762

>  <Formula> (211)
C48H78O19

>  <MolWeight> (211)
959.12152

>  <Cat> (211)
S3616

>  <Name> (211)
Asiaticoside

>  <Synonyms> (211)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (211)
Others

>  <Form> (211)
free base

>  <CAS> (211)
16830-15-2

>  <URL> (211)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (212)
1763

>  <Formula> (212)
C30H52O4

>  <MolWeight> (212)
476.73148

>  <Cat> (212)
S3617

>  <Name> (212)
(20S)-Protopanaxatriol

>  <Synonyms> (212)
g-PPT, 20(S)-APPT

>  <Target> (212)
GR,ER

>  <Form> (212)
free base

>  <CAS> (212)
34080-08-5

>  <URL> (212)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07312111582D

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 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1766

>  <Formula> (213)
C42H68N2O16

>  <MolWeight> (213)
856.99312

>  <Cat> (213)
S3622

>  <Name> (213)
Diammonium Glycyrrhizinate

>  <Synonyms> (213)
N/A

>  <Target> (213)
Others

>  <Form> (213)
ammonium salt 

>  <CAS> (213)
79165-06-3

>  <URL> (213)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07312111582D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1767

>  <Formula> (214)
C37H40N2O6

>  <MolWeight> (214)
608.7233

>  <Cat> (214)
S3611

>  <Name> (214)
(+)-Fangchinoline

>  <Synonyms> (214)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (214)
Others

>  <Form> (214)
free base

>  <CAS> (214)
436-77-1

>  <URL> (214)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1768

>  <Formula> (215)
C11H10O4

>  <MolWeight> (215)
206.1947

>  <Cat> (215)
S3613

>  <Name> (215)
Scoparone

>  <Synonyms> (215)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (215)
Others

>  <Form> (215)
free base

>  <CAS> (215)
120-08-1

>  <URL> (215)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (216)
1769

>  <Formula> (216)
C15H18O2

>  <MolWeight> (216)
230.30222

>  <Cat> (216)
S3615

>  <Name> (216)
Dehydrocostus Lactone

>  <Synonyms> (216)
N/A

>  <Target> (216)
 IKK¦Â

>  <Form> (216)
free base

>  <CAS> (216)
477-43-0

>  <URL> (216)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1771

>  <Formula> (217)
C9H10O4

>  <MolWeight> (217)
182.1733

>  <Cat> (217)
S3630

>  <Name> (217)
Methyl Vanillate

>  <Synonyms> (217)
N/A

>  <Target> (217)
Wnt/¦Â-Catenin

>  <Form> (217)
free base

>  <CAS> (217)
3943-74-6

>  <URL> (217)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (218)
1776

>  <Formula> (218)
C7H6O3

>  <MolWeight> (218)
138.12074

>  <Cat> (218)
S3626

>  <Name> (218)
Sesamol

>  <Synonyms> (218)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (218)
Others

>  <Form> (218)
free base

>  <CAS> (218)
533-31-3

>  <URL> (218)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (219)
1784

>  <Formula> (219)
C9H6O3

>  <MolWeight> (219)
162.14214

>  <Cat> (219)
S3675

>  <Name> (219)
Umbelliferone

>  <Synonyms> (219)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (219)
Others

>  <Form> (219)
free base

>  <CAS> (219)
93-35-6

>  <URL> (219)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (220)
1787

>  <Formula> (220)
C11H8O3

>  <MolWeight> (220)
188.17942

>  <Cat> (220)
S3661

>  <Name> (220)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (220)
N/A

>  <Target> (220)
PKC

>  <Form> (220)
free base

>  <CAS> (220)
2348-82-5

>  <URL> (220)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (221)
1788

>  <Formula> (221)
C3H5NO4

>  <MolWeight> (221)
119.0761

>  <Cat> (221)
S3652

>  <Name> (221)
3-Nitropropionic acid

>  <Synonyms> (221)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (221)
mitochondrial respiratory Complex II succin

>  <Form> (221)
free base

>  <CAS> (221)
504-88-1

>  <URL> (221)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/07312111582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (222)
1851

>  <Formula> (222)
C6H14ClNO5

>  <MolWeight> (222)
215.63206

>  <Cat> (222)
S3694

>  <Name> (222)
Glucosamine hydrochloride

>  <Synonyms> (222)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (222)
Others

>  <Form> (222)
hydrochloride

>  <CAS> (222)
66-84-2

>  <URL> (222)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/07312111582D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (223)
1862

>  <Formula> (223)
C40H54N4O10S

>  <MolWeight> (223)
782.94256

>  <Cat> (223)
S3751

>  <Name> (223)
Quinidine sulfate

>  <Synonyms> (223)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (223)
sodium channels

>  <Form> (223)
sulfate dihydrate

>  <CAS> (223)
6591-63-5

>  <URL> (223)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (224)
1865

>  <Formula> (224)
C22H25NO6

>  <MolWeight> (224)
399.437

>  <Cat> (224)
S2284

>  <Name> (224)
Colchicine

>  <Synonyms> (224)
Colchineos, Colchisol, Colcin

>  <Target> (224)
Microtubule Associated inhibitor 

>  <Form> (224)
free base

>  <CAS> (224)
64-86-8

>  <URL> (224)
http://www.selleckchem.com/products/colchicine.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (225)
1871

>  <Formula> (225)
C9H8O3

>  <MolWeight> (225)
164.15802

>  <Cat> (225)
S4759

>  <Name> (225)
p-Coumaric Acid

>  <Synonyms> (225)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (225)
Antifection

>  <Form> (225)
free base

>  <CAS> (225)
501-98-4

>  <URL> (225)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/07312111582D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2792    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4109    4.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7881    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1332    4.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7305    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2252    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  1  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  1  0  0  0
 48 52  1  0  0  0  0
 49 53  1  1  0  0  0
 49 52  1  0  0  0  0
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 52 55  1  6  0  0  0
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 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
 59 63  1  1  0  0  0
 60 64  1  1  0  0  0
 60 62  1  0  0  0  0
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 63 66  1  0  0  0  0
 17 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (226)
1873

>  <Formula> (226)
C44H64O24

>  <MolWeight> (226)
976.96456

>  <Cat> (226)
S4758

>  <Name> (226)
Crocin

>  <Synonyms> (226)
Alpha-Crocin, Gardenia Yellow

>  <Target> (226)
Others

>  <Form> (226)
free base

>  <CAS> (226)
42553-65-1

>  <URL> (226)
http://www.selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07312111582D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (227)
1874

>  <Formula> (227)
C26H45NO6S

>  <MolWeight> (227)
499.7036

>  <Cat> (227)
S3654

>  <Name> (227)
Tauroursodeoxycholic Acid

>  <Synonyms> (227)
N/A

>  <Target> (227)
Others

>  <Form> (227)
free base

>  <CAS> (227)
14605-22-2

>  <URL> (227)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2 11  2  0  0  0  0
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  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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 16 21  2  0  0  0  0
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 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (228)
1875

>  <Formula> (228)
C19H16O4

>  <MolWeight> (228)
308.32794

>  <Cat> (228)
S3938

>  <Name> (228)
Bisdemethoxycurcumin

>  <Synonyms> (228)
N/A

>  <Target> (228)
Others

>  <Form> (228)
free base

>  <CAS> (228)
33171-05-0

>  <URL> (228)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   12.1328    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (229)
1876

>  <Formula> (229)
C15H14O3

>  <MolWeight> (229)
242.26986

>  <Cat> (229)
S3939

>  <Name> (229)
4'-Methoxyresveratrol

>  <Synonyms> (229)
N/A

>  <Target> (229)
Others

>  <Form> (229)
free base

>  <CAS> (229)
33626-08-3

>  <URL> (229)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (230)
1877

>  <Formula> (230)
C16H16O4

>  <MolWeight> (230)
272.29584

>  <Cat> (230)
S3940

>  <Name> (230)
3'-Hydroxypterostilbene

>  <Synonyms> (230)
3'-HPT

>  <Target> (230)
Others

>  <Form> (230)
free base

>  <CAS> (230)
475231-21-1

>  <URL> (230)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (231)
1878

>  <Formula> (231)
C15H12O4

>  <MolWeight> (231)
256.25338

>  <Cat> (231)
S3941

>  <Name> (231)
Pinocembrin

>  <Synonyms> (231)
Pinocembrin

>  <Target> (231)
Antifection

>  <Form> (231)
free base

>  <CAS> (231)
480-39-7

>  <URL> (231)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (232)
1879

>  <Formula> (232)
C16H14O4

>  <MolWeight> (232)
270.27996

>  <Cat> (232)
S3867

>  <Name> (232)
Cardamoni

>  <Synonyms> (232)
Alpinetin chalcone, cardamomin

>  <Target> (232)
NF-¦ÊB,Calcium Channel

>  <Form> (232)
free base

>  <CAS> (232)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (233)
1880

>  <Formula> (233)
C11H12O5

>  <MolWeight> (233)
224.20998

>  <Cat> (233)
S3981

>  <Name> (233)
Sinapinic Acid

>  <Synonyms> (233)
Sinapic acid

>  <Target> (233)
Others

>  <Form> (233)
free base

>  <CAS> (233)
530-59-6

>  <URL> (233)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
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 11 14  1  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (234)
1881

>  <Formula> (234)
C15H24O

>  <MolWeight> (234)
220.35046

>  <Cat> (234)
S3983

>  <Name> (234)
Caryophyllene oxide

>  <Synonyms> (234)
N/A

>  <Target> (234)
Others

>  <Form> (234)
free base

>  <CAS> (234)
1139-30-6

>  <URL> (234)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07312111582D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (235)
1882

>  <Formula> (235)
C18H22O4

>  <MolWeight> (235)
302.36488

>  <Cat> (235)
S3984

>  <Name> (235)
Nordihydroguaiaretic acid

>  <Synonyms> (235)
N/A

>  <Target> (235)
lipoxygenase

>  <Form> (235)
free base

>  <CAS> (235)
500-38-9

>  <URL> (235)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (236)
1883

>  <Formula> (236)
C10H18O

>  <MolWeight> (236)
154.24932

>  <Cat> (236)
S3959

>  <Name> (236)
(+)-Borneol

>  <Synonyms> (236)
N/A

>  <Target> (236)
Others

>  <Form> (236)
free base

>  <CAS> (236)
464-43-7

>  <URL> (236)
http://www.selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1884

>  <Formula> (237)
C8H12N2

>  <MolWeight> (237)
136.19428

>  <Cat> (237)
S3956

>  <Name> (237)
Tetramethylpyrazine

>  <Synonyms> (237)
ligustrazine

>  <Target> (237)
PDE

>  <Form> (237)
free base

>  <CAS> (237)
1124-11-4

>  <URL> (237)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (238)
1885

>  <Formula> (238)
C16H18ClNO3

>  <MolWeight> (238)
307.77202

>  <Cat> (238)
S3960

>  <Name> (238)
Higenamine hydrochloride

>  <Synonyms> (238)
Higenamine hydrochloride

>  <Target> (238)
¦Â2-adrenoceptor,¦Á1-adrenoceptor

>  <Form> (238)
hydrochloride

>  <CAS> (238)
11041-94-4

>  <URL> (238)
http://www.selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07312111582D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3231   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4227    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   11.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    7.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4119    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9682   14.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   12.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3795   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (239)
1888

>  <Formula> (239)
C63H98O29

>  <MolWeight> (239)
1319.43482

>  <Cat> (239)
S3814

>  <Name> (239)
Tubeimoside I

>  <Synonyms> (239)
Lobatoside H

>  <Target> (239)
Others

>  <Form> (239)
free base

>  <CAS> (239)
102040-03-9

>  <URL> (239)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/07312111582D

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 83 87  1  1  0  0  0
 83 85  1  0  0  0  0
 85 88  1  6  0  0  0
 86 89  1  0  0  0  0
M  END
>  <Mol_ID> (240)
1889

>  <Formula> (240)
C60H102O29

>  <MolWeight> (240)
1287.43448

>  <Cat> (240)
S3815

>  <Name> (240)
Mogroside V

>  <Synonyms> (240)
N/A

>  <Target> (240)
Others

>  <Form> (240)
free base

>  <CAS> (240)
88901-36-4

>  <URL> (240)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (241)
1890

>  <Formula> (241)
C13H13ClN2O

>  <MolWeight> (241)
248.70812

>  <Cat> (241)
S3817

>  <Name> (241)
Harmine hydrochloride

>  <Synonyms> (241)
telepathine hydrochloride

>  <Target> (241)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (241)
hydrochloride

>  <CAS> (241)
343-27-1

>  <URL> (241)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
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  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
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 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
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 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (242)
1891

>  <Formula> (242)
C19H20O5

>  <MolWeight> (242)
328.3591

>  <Cat> (242)
S3819

>  <Name> (242)
Decursinol angelate

>  <Synonyms> (242)
N/A

>  <Target> (242)
PKC

>  <Form> (242)
free base

>  <CAS> (242)
130848-06-5

>  <URL> (242)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1892

>  <Formula> (243)
C19H16ClN3O

>  <MolWeight> (243)
337.80284

>  <Cat> (243)
S3820

>  <Name> (243)
Dehydroevodiamine hydrochloride

>  <Synonyms> (243)
N/A

>  <Target> (243)
AChE

>  <Form> (243)
hydrochloride

>  <CAS> (243)
111664-82-5

>  <URL> (243)
http://www.selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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 10 18  1  0  0  0  0
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 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
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 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (244)
1893

>  <Formula> (244)
C24H32O6

>  <MolWeight> (244)
416.50728

>  <Cat> (244)
S3822

>  <Name> (244)
Schisandrin A

>  <Synonyms> (244)
Deoxyschizandrin, Wuweizisu A

>  <Target> (244)
AdipoR2

>  <Form> (244)
free base

>  <CAS> (244)
61281-38-7

>  <URL> (244)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 18  1  0  0  0  0
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 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
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 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (245)
1894

>  <Formula> (245)
C24H32O7

>  <MolWeight> (245)
432.50668

>  <Cat> (245)
S3823

>  <Name> (245)
Schizandrol A

>  <Synonyms> (245)
N/A

>  <Target> (245)
Others

>  <Form> (245)
free base

>  <CAS> (245)
7432-28-2

>  <URL> (245)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (246)
1896

>  <Formula> (246)
C22H22O10

>  <MolWeight> (246)
446.40408

>  <Cat> (246)
S3825

>  <Name> (246)
Glycitin

>  <Synonyms> (246)
Glycitein-7-¦Â-O-glucoside

>  <Target> (246)
Others

>  <Form> (246)
free base

>  <CAS> (246)
40246-10-4

>  <URL> (246)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (247)
1897

>  <Formula> (247)
C8H10O3

>  <MolWeight> (247)
154.1632

>  <Cat> (247)
S3826

>  <Name> (247)
Hydroxytyrosol

>  <Synonyms> (247)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (247)
Others

>  <Form> (247)
free base

>  <CAS> (247)
10597-60-1

>  <URL> (247)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
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  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (248)
1899

>  <Formula> (248)
C13H18O7

>  <MolWeight> (248)
286.27782

>  <Cat> (248)
S3828

>  <Name> (248)
Orcinol glucoside

>  <Synonyms> (248)
Sakakin

>  <Target> (248)
Others

>  <Form> (248)
free base

>  <CAS> (248)
21082-33-7

>  <URL> (248)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (249)
1900

>  <Formula> (249)
C15H20O2

>  <MolWeight> (249)
232.3181

>  <Cat> (249)
S3829

>  <Name> (249)
Isoalantolactone

>  <Synonyms> (249)
N/A

>  <Target> (249)
Others

>  <CAS> (249)
470-17-7

>  <URL> (249)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07312111582D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1901

>  <Formula> (250)
C30H18O10

>  <MolWeight> (250)
538.45792

>  <Cat> (250)
S3833

>  <Name> (250)
Amentoflavone

>  <Synonyms> (250)
Didemethyl Ginkgetin

>  <Target> (250)
Others

>  <Form> (250)
free base

>  <CAS> (250)
1617-53-4

>  <URL> (250)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07312111582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (251)
1903

>  <Formula> (251)
C17H26O10

>  <MolWeight> (251)
390.38234

>  <Cat> (251)
S3835

>  <Name> (251)
Loganin

>  <Synonyms> (251)
Loganoside

>  <Target> (251)
AChE,BACE1,BChE

>  <Form> (251)
free base

>  <CAS> (251)
18524-94-2

>  <URL> (251)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07312111582D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (252)
1904

>  <Formula> (252)
C17H26O4

>  <MolWeight> (252)
294.38594

>  <Cat> (252)
S3836

>  <Name> (252)
6-Gingerol

>  <Synonyms> (252)
CI-1011

>  <Target> (252)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (252)
free base

>  <CAS> (252)
23513-14-6

>  <URL> (252)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07312111582D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (253)
1906

>  <Formula> (253)
C27H30O10

>  <MolWeight> (253)
514.5211

>  <Cat> (253)
S3840

>  <Name> (253)
Baohuoside I

>  <Synonyms> (253)
Icariside II

>  <Target> (253)
ROS

>  <CAS> (253)
113558-15-9

>  <URL> (253)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07312111582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
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 16 20  1  0  0  0  0
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 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (254)
1907

>  <Formula> (254)
C17H24O9

>  <MolWeight> (254)
372.36706

>  <Cat> (254)
S3841

>  <Name> (254)
Eleutheroside B

>  <Synonyms> (254)
syringin, Syringoside, Lilacin

>  <Target> (254)
Others

>  <Form> (254)
free base

>  <CAS> (254)
118-34-3

>  <URL> (254)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (255)
1908

>  <Formula> (255)
C21H20O12

>  <MolWeight> (255)
464.3763

>  <Cat> (255)
S3842

>  <Name> (255)
Isoquercitrin

>  <Synonyms> (255)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (255)
Wnt/¦Â-catenin

>  <Form> (255)
free base

>  <CAS> (255)
482-35-9

>  <URL> (255)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3962 Dihydroactinidiolide.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3820    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.4269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7194    3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1910

>  <Formula> (256)
C11H16O2

>  <MolWeight> (256)
180.24354

>  <Cat> (256)
S3962

>  <Name> (256)
Dihydroactinidiolide

>  <Synonyms> (256)
N/A

>  <Target> (256)
Others

>  <Form> (256)
free base

>  <CAS> (256)
17092-92-1

>  <URL> (256)
http://www.selleckchem.com/products/dihydroactinidiolide.html

$$$$
S3968 Histamine.cdx
csChFnd80/07312111582D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1911

>  <Formula> (257)
C5H9N3

>  <MolWeight> (257)
111.14506

>  <Cat> (257)
S3968

>  <Name> (257)
Histamine

>  <Synonyms> (257)
N/A

>  <Target> (257)
Histamine receptor

>  <Form> (257)
free base

>  <CAS> (257)
51-45-6

>  <URL> (257)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (258)
1912

>  <Formula> (258)
C19H17NaO6S

>  <MolWeight> (258)
396.38945

>  <Cat> (258)
S3766

>  <Name> (258)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (258)
N/A

>  <Target> (258)
CYP3A4

>  <Form> (258)
sodium salt

>  <CAS> (258)
69659-80-9

>  <URL> (258)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1913

>  <Formula> (259)
C21H22NO4+

>  <MolWeight> (259)
352.40368

>  <Cat> (259)
S3769

>  <Name> (259)
Palmatine

>  <Synonyms> (259)
Berbericinine, Burasaine

>  <Target> (259)
AChE,BChE 

>  <Form> (259)
free base

>  <CAS> (259)
3486-67-7

>  <URL> (259)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (260)
1914

>  <Formula> (260)
C7H13NO2

>  <MolWeight> (260)
143.18362

>  <Cat> (260)
S3771

>  <Name> (260)
Stachydrine

>  <Synonyms> (260)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (260)
Others

>  <Form> (260)
inner salt

>  <CAS> (260)
471-87-4

>  <URL> (260)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1917

>  <Formula> (261)
C8H13ClN2

>  <MolWeight> (261)
172.65522

>  <Cat> (261)
S3775

>  <Name> (261)
Ligustrazine hydrochloride

>  <Synonyms> (261)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (261)
Immunology & Inflammation

>  <Form> (261)
hydrochloride

>  <CAS> (261)
76494-51-4

>  <URL> (261)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
Lappaconitine.cdx
csChFnd80/07312111582D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
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 16 41  1  6  0  0  0
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 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (262)
1918

>  <Formula> (262)
C32H44N2O8

>  <MolWeight> (262)
584.70036

>  <Cat> (262)
S2318

>  <Name> (262)
Lappaconitine

>  <Synonyms> (262)
N/A

>  <Target> (262)
Sodium channel 

>  <Form> (262)
free base

>  <CAS> (262)
32854-75-4

>  <URL> (262)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07312111582D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (263)
1919

>  <Formula> (263)
C8H8O4

>  <MolWeight> (263)
168.14672

>  <Cat> (263)
S3759

>  <Name> (263)
Norcantharidin

>  <Synonyms> (263)
Endothall anhydride

>  <Target> (263)
c-Met,EGFR

>  <Form> (263)
free base

>  <CAS> (263)
29745-04-8

>  <URL> (263)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/07312111582D

 56 62  0  0  0  0  0  0  0  0999 V2000
   13.4188    7.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6397    8.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2378    8.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3942    6.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4669    8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370    6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0407    7.5298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1891    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (264)
1920

>  <Formula> (264)
C41H66O12

>  <MolWeight> (264)
750.95554

>  <Cat> (264)
S3914

>  <Name> (264)
¦Á-Hederin

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
free base

>  <CAS> (264)
27013-91-8

>  <URL> (264)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (265)
1921

>  <Formula> (265)
C19H24ClNO4

>  <MolWeight> (265)
365.85116

>  <Cat> (265)
S3758

>  <Name> (265)
Sinomenine hydrochloride

>  <Synonyms> (265)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (265)
Immunology & Inflammation

>  <Form> (265)
hydrochloride

>  <CAS> (265)
6080-33-7

>  <URL> (265)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1922

>  <Formula> (266)
C7H14ClNO2

>  <MolWeight> (266)
179.64456

>  <Cat> (266)
S3760

>  <Name> (266)
Stachydrine hydrochloride

>  <Synonyms> (266)
N/A

>  <Target> (266)
Others

>  <Form> (266)
chloride

>  <CAS> (266)
4136-37-2

>  <URL> (266)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1923

>  <Formula> (267)
C10H10O4

>  <MolWeight> (267)
194.184

>  <Cat> (267)
S3764

>  <Name> (267)
Isoferulic Acid

>  <Synonyms> (267)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (267)
Others

>  <Form> (267)
free base

>  <CAS> (267)
537-73-5

>  <URL> (267)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (268)
1924

>  <Formula> (268)
C16H20O9

>  <MolWeight> (268)
356.3246

>  <Cat> (268)
S3777

>  <Name> (268)
Gentiopicroside

>  <Synonyms> (268)
Gentiopicrin

>  <Target> (268)
CYP2A6,CYP2E1

>  <Form> (268)
free base

>  <CAS> (268)
20831-76-9

>  <URL> (268)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3782 Neomangiferin.cdx
csChFnd80/07312111582D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4727    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0675    2.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8297    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    4.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6223    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    2.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3233    4.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8532    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5999    4.2295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8279    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2819    6.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8141    4.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1042    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    4.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5739    6.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    6.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0414    4.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    6.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    6.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    8.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    8.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 15  9  1  1  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 29 25  1  1  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 35 39  1  1  0  0  0
 35 37  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (269)
1925

>  <Formula> (269)
C25H28O16

>  <MolWeight> (269)
584.48022

>  <Cat> (269)
S3782

>  <Name> (269)
Neomangiferin

>  <Synonyms> (269)
Mangiferin 7-glucoside

>  <Target> (269)
Others

>  <Form> (269)
free base

>  <CAS> (269)
64809-67-2

>  <URL> (269)
http://www.selleckchem.com/products/neomangiferin.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/07312111582D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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 12  6  1  6  0  0  0
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M  END
>  <Mol_ID> (270)
1926

>  <Formula> (270)
C35H46O20

>  <MolWeight> (270)
786.72774

>  <Cat> (270)
S3783

>  <Name> (270)
Echinacoside

>  <Synonyms> (270)
N/A

>  <Target> (270)
Others

>  <Form> (270)
free base

>  <CAS> (270)
82854-37-3

>  <URL> (270)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07312111582D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
1927

>  <Formula> (271)
C26H30O7

>  <MolWeight> (271)
454.5122

>  <Cat> (271)
S3784

>  <Name> (271)
Obacunone

>  <Synonyms> (271)
N/A

>  <Target> (271)
Nrf2,Aromatase

>  <Form> (271)
free base

>  <CAS> (271)
751-03-1

>  <URL> (271)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (272)
1928

>  <Formula> (272)
C20H20O4

>  <MolWeight> (272)
324.3704

>  <Cat> (272)
S3786

>  <Name> (272)
Glabridin

>  <Synonyms> (272)
Q-100692, KB-289522, LS-176045

>  <Target> (272)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (272)
free base

>  <CAS> (272)
59870-68-7

>  <URL> (272)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (273)
1929

>  <Formula> (273)
C24H28O11

>  <MolWeight> (273)
492.47252

>  <Cat> (273)
S3787

>  <Name> (273)
Picroside I

>  <Synonyms> (273)
6'-Cinnamoylcatalpol

>  <Target> (273)
Antifection

>  <Form> (273)
free base

>  <CAS> (273)
27409-30-9

>  <URL> (273)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/07312111582D

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 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1930

>  <Formula> (274)
C32H46O16

>  <MolWeight> (274)
686.69804

>  <Cat> (274)
S3780

>  <Name> (274)
Secoisolariciresinol diglucoside

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
free base

>  <CAS> (274)
148244-82-0

>  <URL> (274)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/07312111582D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
1931

>  <Formula> (275)
C27H39NO2

>  <MolWeight> (275)
409.60406

>  <Cat> (275)
S3911

>  <Name> (275)
Veratramine

>  <Synonyms> (275)
NSC 17821, NSC 23880

>  <Target> (275)
Sodium Channel

>  <Form> (275)
free base

>  <CAS> (275)
60-70-8

>  <URL> (275)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (276)
1932

>  <Formula> (276)
C18H21NO4

>  <MolWeight> (276)
315.36364

>  <Cat> (276)
S3912

>  <Name> (276)
Cephalotaxine

>  <Synonyms> (276)
N/A

>  <Target> (276)
Others

>  <Form> (276)
free base

>  <CAS> (276)
24316-19-6

>  <URL> (276)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1933

>  <Formula> (277)
C17H14O5

>  <MolWeight> (277)
298.29006

>  <Cat> (277)
S3918

>  <Name> (277)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (277)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether

>  <Target> (277)
Others

>  <Form> (277)
free base

>  <CAS> (277)
5128-44-9

>  <URL> (277)
http://www.selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1934

>  <Formula> (278)
C15H12O4

>  <MolWeight> (278)
256.25338

>  <Cat> (278)
S3929

>  <Name> (278)
Liquiritigenin

>  <Synonyms> (278)
4',7-Dihydroxyflavanone

>  <Target> (278)
ER¦Â,VEGF

>  <Form> (278)
free base

>  <CAS> (278)
578-86-9

>  <URL> (278)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (279)
1935

>  <Formula> (279)
C21H22O9

>  <MolWeight> (279)
418.39398

>  <Cat> (279)
S3930

>  <Name> (279)
Liquiritin

>  <Synonyms> (279)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (279)
Others

>  <Form> (279)
free base

>  <CAS> (279)
551-15-5

>  <URL> (279)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1936

>  <Formula> (280)
C21H22O11

>  <MolWeight> (280)
450.39278

>  <Cat> (280)
S3932

>  <Name> (280)
Astilbin

>  <Synonyms> (280)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (280)
Immunology & Inflammation related

>  <Form> (280)
free base

>  <CAS> (280)
29838-67-3

>  <URL> (280)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/07312111582D

 61 67  0  0  0  0  0  0  0  0999 V2000
   16.6230    5.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8706    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    4.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291    8.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9402    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2517    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8926    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572    4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    9.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4030    9.7079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7778   10.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (281)
1937

>  <Formula> (281)
C45H49NO13

>  <MolWeight> (281)
811.86946

>  <Cat> (281)
S3933

>  <Name> (281)
10-deacetyl-paclitaxel

>  <Synonyms> (281)
10-DAT, Deacetyl Paclitaxel

>  <Target> (281)
Others

>  <Form> (281)
free base

>  <CAS> (281)
78432-77-6

>  <URL> (281)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3755 Betaine.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1939

>  <Formula> (282)
C5H11NO2

>  <MolWeight> (282)
117.14634

>  <Cat> (282)
S3755

>  <Name> (282)
Betaine

>  <Synonyms> (282)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (282)
Others

>  <Form> (282)
inner salt

>  <CAS> (282)
107-43-7

>  <URL> (282)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (283)
1941

>  <Formula> (283)
C30H48O4

>  <MolWeight> (283)
472.69972

>  <Cat> (283)
S3837

>  <Name> (283)
Echinocystic acid

>  <Synonyms> (283)
N/A

>  <Target> (283)
Immunology & Inflammation

>  <Form> (283)
free base

>  <CAS> (283)
510-30-5

>  <URL> (283)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (284)
1942

>  <Formula> (284)
C20H28O10

>  <MolWeight> (284)
428.43032

>  <Cat> (284)
S3844

>  <Name> (284)
Rosavin

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
84954-92-7

>  <URL> (284)
http://www.selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1943

>  <Formula> (285)
C18H16O7

>  <MolWeight> (285)
344.31544

>  <Cat> (285)
S3846

>  <Name> (285)
Eupatilin

>  <Synonyms> (285)
NSC 122413

>  <Target> (285)
Others

>  <Form> (285)
free base

>  <CAS> (285)
22368-21-4

>  <URL> (285)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (286)
1944

>  <Formula> (286)
C10H12O4

>  <MolWeight> (286)
196.19988

>  <Cat> (286)
S3848

>  <Name> (286)
Hydroxytyrosol Acetate

>  <Synonyms> (286)
HTy-Ac

>  <Target> (286)
Others

>  <Form> (286)
free base

>  <CAS> (286)
69039-02-7

>  <URL> (286)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S3948 Spermine.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (287)
1946

>  <Formula> (287)
C10H26N4

>  <MolWeight> (287)
202.34024

>  <Cat> (287)
S3948

>  <Name> (287)
Spermine

>  <Synonyms> (287)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
71-44-3

>  <URL> (287)
http://www.selleckchem.com/products/spermine.html

$$$$
S3947 Hydroumbellic acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (288)
1947

>  <Formula> (288)
C9H10O4

>  <MolWeight> (288)
182.1733

>  <Cat> (288)
S3947

>  <Name> (288)
Hydroumbellic acid

>  <Synonyms> (288)
2,4-Dihydroxyhydrocinnamic acid

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
5631-68-5

>  <URL> (288)
http://www.selleckchem.com/products/hydroumbellic-acid.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/07312111582D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (289)
1950

>  <Formula> (289)
C22H38O4Zn

>  <MolWeight> (289)
431.92472

>  <Cat> (289)
S3979

>  <Name> (289)
Zinc Undecylenate

>  <Synonyms> (289)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (289)
Antifection

>  <Form> (289)
zinc salt

>  <CAS> (289)
557-08-4

>  <URL> (289)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/07312111582D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (290)
1951

>  <Formula> (290)
C48H82O18

>  <MolWeight> (290)
947.15388

>  <Cat> (290)
S3811

>  <Name> (290)
Ginsenoside Re

>  <Synonyms> (290)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
52286-59-6

>  <URL> (290)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (291)
1952

>  <Formula> (291)
C16H23NO6

>  <MolWeight> (291)
325.35692

>  <Cat> (291)
S3812

>  <Name> (291)
Monocrotaline

>  <Synonyms> (291)
Crotaline

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
315-22-0

>  <URL> (291)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (292)
1953

>  <Formula> (292)
C6H6O3

>  <MolWeight> (292)
126.11004

>  <Cat> (292)
S3885

>  <Name> (292)
Pyrogallol

>  <Synonyms> (292)
1,2,3-trihydroxybenzene

>  <Target> (292)
ROS

>  <Form> (292)
free base

>  <CAS> (292)
87-66-1

>  <URL> (292)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (293)
1954

>  <Formula> (293)
C7H12O6

>  <MolWeight> (293)
192.16658

>  <Cat> (293)
S3886

>  <Name> (293)
Quinic acid

>  <Synonyms> (293)
Chinic acid, Kinic acid

>  <Target> (293)
Others

>  <Form> (293)
free base

>  <CAS> (293)
77-95-2

>  <URL> (293)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (294)
1955

>  <Formula> (294)
C6H14O6

>  <MolWeight> (294)
182.17176

>  <Cat> (294)
S3887

>  <Name> (294)
L-Rhamnose monohydrate

>  <Synonyms> (294)
6-deoxy-L-mannose monohydrate

>  <Target> (294)
Others

>  <Form> (294)
hydrate

>  <CAS> (294)
6155-35-7

>  <URL> (294)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (295)
1956

>  <Formula> (295)
C17H18O3

>  <MolWeight> (295)
270.32302

>  <Cat> (295)
S3888

>  <Name> (295)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (295)
MR-3

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
22255-22-7

>  <URL> (295)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3890 Leonurine.cdx
csChFnd80/07312111582D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1958

>  <Formula> (296)
C14H21N3O5

>  <MolWeight> (296)
311.33364

>  <Cat> (296)
S3890

>  <Name> (296)
Leonurine

>  <Synonyms> (296)
N/A

>  <Target> (296)
Others

>  <Form> (296)
free base

>  <CAS> (296)
24697-74-3

>  <URL> (296)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07312111582D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (297)
1959

>  <Formula> (297)
C11H6O3

>  <MolWeight> (297)
186.16354

>  <Cat> (297)
S3892

>  <Name> (297)
Isopsoralen

>  <Synonyms> (297)
angelicin

>  <Target> (297)
Immunology & Inflammation related

>  <Form> (297)
free base

>  <CAS> (297)
523-50-2

>  <URL> (297)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (298)
1960

>  <Formula> (298)
C10H10O3

>  <MolWeight> (298)
178.1846

>  <Cat> (298)
S3873

>  <Name> (298)
Methyl 4-hydroxycinnamate

>  <Synonyms> (298)
OMpCA

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
19367-38-5

>  <URL> (298)
http://www.selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (299)
1961

>  <Formula> (299)
C15H22O2

>  <MolWeight> (299)
234.33398

>  <Cat> (299)
S3874

>  <Name> (299)
Curcumenol

>  <Synonyms> (299)
N/A

>  <Target> (299)
NF-¦ÊB

>  <Form> (299)
free base

>  <CAS> (299)
19431-84-6

>  <URL> (299)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (300)
1962

>  <Formula> (300)
C16H14O4

>  <MolWeight> (300)
270.27996

>  <Cat> (300)
S3875

>  <Name> (300)
Alpinetin

>  <Synonyms> (300)
N/A

>  <Target> (300)
Others

>  <Form> (300)
free base

>  <CAS> (300)
36052-37-6

>  <URL> (300)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (301)
1963

>  <Formula> (301)
C18H16O7

>  <MolWeight> (301)
344.31544

>  <Cat> (301)
S3877

>  <Name> (301)
Lysionotin

>  <Synonyms> (301)
N/A

>  <Target> (301)
Immunology & Inflammation related

>  <Form> (301)
free base

>  <CAS> (301)
152743-19-6

>  <URL> (301)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (302)
1964

>  <Formula> (302)
C21H22O4

>  <MolWeight> (302)
338.39698

>  <Cat> (302)
S3878

>  <Name> (302)
Bavachinin

>  <Synonyms> (302)
7-O-Methylbavachin

>  <Target> (302)
PPAR

>  <Form> (302)
free base

>  <CAS> (302)
19879-30-2

>  <URL> (302)
http://www.selleckchem.com/products/bavachinin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (303)
1965

>  <Formula> (303)
C10H8O4

>  <MolWeight> (303)
192.16812

>  <Cat> (303)
S3881

>  <Name> (303)
Scopoletin

>  <Synonyms> (303)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (303)
Immunology & Inflammation related

>  <Form> (303)
free base

>  <CAS> (303)
92-61-5

>  <URL> (303)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/07312111582D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (304)
1966

>  <Formula> (304)
C20H19NO5

>  <MolWeight> (304)
353.36856

>  <Cat> (304)
S3883

>  <Name> (304)
Protopine

>  <Synonyms> (304)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (304)
Calcium channel/Histamine Receptor

>  <Form> (304)
free base

>  <CAS> (304)
130-86-9

>  <URL> (304)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1967

>  <Formula> (305)
C20H20NO4+

>  <MolWeight> (305)
338.3771

>  <Cat> (305)
S3884

>  <Name> (305)
Jatrorrhizine

>  <Synonyms> (305)
neprotin, Yatrorizine

>  <Target> (305)
AChE

>  <Form> (305)
free base

>  <CAS> (305)
3621-38-3

>  <URL> (305)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1968

>  <Formula> (306)
C16H18ClNO4

>  <MolWeight> (306)
323.77142

>  <Cat> (306)
S3800

>  <Name> (306)
Lycorine hydrochloride

>  <Synonyms> (306)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (306)
HCV proteases

>  <Form> (306)
hydrochloride

>  <CAS> (306)
2188-68-3

>  <URL> (306)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (307)
1969

>  <Formula> (307)
C7H8ClNO2

>  <MolWeight> (307)
173.59692

>  <Cat> (307)
S3802

>  <Name> (307)
Trigonelline Hydrochloride

>  <Synonyms> (307)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (307)
Others

>  <Form> (307)
chloride

>  <CAS> (307)
6138-41-6

>  <URL> (307)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3803 Angelic acid.cdx
csChFnd80/07312111582D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1970

>  <Formula> (308)
C5H8O2

>  <MolWeight> (308)
100.11582

>  <Cat> (308)
S3803

>  <Synonyms> (308)
(Z)-2-Methylbut-2-enoic acid

>  <Target> (308)
Others

>  <Form> (308)
free base

>  <CAS> (308)
565-63-9

>  <URL> (308)
http://www.selleckchem.com/products/angelic-acid.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (309)
1971

>  <Formula> (309)
C24H26O6

>  <MolWeight> (309)
410.45964

>  <Cat> (309)
S3804

>  <Name> (309)
Alpha-Mangostin

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
free base

>  <CAS> (309)
1551491

>  <URL> (309)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1972

>  <Formula> (310)
C20H28O4

>  <MolWeight> (310)
332.43392

>  <Cat> (310)
S3807

>  <Name> (310)
Dehydroandrographolide

>  <Synonyms> (310)
N/A

>  <Target> (310)
Others

>  <Form> (310)
free base

>  <CAS> (310)
134418-28-3

>  <URL> (310)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (311)
1973

>  <Formula> (311)
C19H18O11

>  <MolWeight> (311)
422.33962

>  <Cat> (311)
S3808

>  <Name> (311)
Mangiferin

>  <Synonyms> (311)
Alpizarin, Chinomin, Hedysarid

>  <Target> (311)
Others

>  <Form> (311)
free base

>  <CAS> (311)
4773-96-0

>  <URL> (311)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/07312111582D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3345    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3937    4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2062    7.1814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    7.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    8.3890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7847    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    9.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3436    8.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383    9.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (312)
1975

>  <Formula> (312)
C30H52O4

>  <MolWeight> (312)
476.73148

>  <Cat> (312)
S3847

>  <Name> (312)
Panaxatriol

>  <Synonyms> (312)
N/A

>  <Target> (312)
Others

>  <Form> (312)
free base

>  <CAS> (312)
32791-84-7

>  <URL> (312)
http://www.selleckchem.com/products/panaxatriol.html

$$$$
S3915 Gracillin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (313)
1976

>  <Formula> (313)
C45H72O17

>  <MolWeight> (313)
885.04298

>  <Cat> (313)
S3915

>  <Name> (313)
Gracillin

>  <Synonyms> (313)
N/A

>  <Target> (313)
Others

>  <Form> (313)
free base

>  <CAS> (313)
19083-00-2

>  <URL> (313)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07312111582D

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  9 75  1  1  0  0  0
  5 76  1  6  0  0  0
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 77 78  2  0  0  0  0
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  1 80  1  0  0  0  0
  1 81  1  0  0  0  0
 82 79  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
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 97102  1  6  0  0  0
102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (314)
1977

>  <Formula> (314)
C65H106O32

>  <MolWeight> (314)
1399.51794

>  <Cat> (314)
S3916

>  <Name> (314)
Macranthoidin B

>  <Synonyms> (314)
 Macranthoiside I

>  <Target> (314)
Others

>  <Form> (314)
free base

>  <CAS> (314)
136849-88-2

>  <URL> (314)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/07312111582D

 88 97  0  0  0  0  0  0  0  0999 V2000
   16.9748   15.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7467   16.3117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9748   14.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1172   14.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0926   13.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1418   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   14.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3512   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748   18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579   13.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3512   13.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6410   12.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3512   12.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3637   15.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   11.2140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7652   13.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5707   15.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1847   11.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144    9.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0962    5.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4152    1.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9846    7.3083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3551    7.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    9.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5822    2.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.6141    4.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3162    5.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5702   10.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 86  1  1  0  0  0
  3  8  1  0  0  0  0
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 15  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 23 87  1  6  0  0  0
 24 30  1  0  0  0  0
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 29 35  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 60 64  1  0  0  0  0
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 63 68  1  0  0  0  0
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 64 70  1  1  0  0  0
 65 71  1  1  0  0  0
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 75 81  1  0  0  0  0
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 77 83  1  6  0  0  0
 77 81  1  0  0  0  0
 78 84  1  1  0  0  0
 81 85  1  1  0  0  0
M  END
>  <Mol_ID> (315)
1978

>  <Formula> (315)
C59H96O26

>  <MolWeight> (315)
1221.37794

>  <Cat> (315)
S3919

>  <Name> (315)
Hederacoside C

>  <Synonyms> (315)
Kalopanaxsaponin B

>  <Target> (315)
Others

>  <Form> (315)
free base

>  <CAS> (315)
14216-03-6

>  <URL> (315)
http://www.selleckchem.com/products/hederacoside-c.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/07312111582D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (316)
1979

>  <Formula> (316)
C41H68O14

>  <MolWeight> (316)
784.97022

>  <Cat> (316)
S3901

>  <Name> (316)
Astragaloside IV

>  <Synonyms> (316)
AST-IV, AS-IV

>  <Target> (316)
Others

>  <Form> (316)
free base

>  <CAS> (316)
84687-43-4

>  <URL> (316)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (317)
1980

>  <Formula> (317)
C15H26O

>  <MolWeight> (317)
222.36634

>  <Cat> (317)
S3778

>  <Name> (317)
Patchouli alcohol

>  <Synonyms> (317)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (317)
Immunology & Inflammation related

>  <Form> (317)
free base

>  <CAS> (317)
5986-55-0

>  <URL> (317)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/07312111582D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (318)
1981

>  <Formula> (318)
C20H24O11

>  <MolWeight> (318)
440.39796

>  <Cat> (318)
S3781

>  <Name> (318)
Ginkgolide C

>  <Synonyms> (318)
BN-52022

>  <Target> (318)
Others

>  <Form> (318)
free base

>  <CAS> (318)
15291-76-6

>  <URL> (318)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/07312111582D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (319)
1982

>  <Formula> (319)
C5H8O2

>  <MolWeight> (319)
100.11582

>  <Cat> (319)
S3789

>  <Name> (319)
Tiglic acid

>  <Synonyms> (319)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (319)
Others

>  <Form> (319)
free base

>  <CAS> (319)
80-59-1

>  <URL> (319)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (320)
1986

>  <Formula> (320)
C9H10O3

>  <MolWeight> (320)
166.1739

>  <Cat> (320)
S3795

>  <Name> (320)
Phloretic acid

>  <Synonyms> (320)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (320)
Others

>  <Form> (320)
free base

>  <CAS> (320)
501-97-3

>  <URL> (320)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/07312111582D

 70 77  0  0  0  0  0  0  0  0999 V2000
    9.8975    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    4.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0873    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8670    3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    4.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7487    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0873    6.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5745    5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    2.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4412    4.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7483    7.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8774    5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.2153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1435    7.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2514    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895    9.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130    6.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2270    9.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9568   10.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884    6.6538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6717    2.0925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733   10.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9672    7.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1674    5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0544   11.1120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3641    8.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5643    5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    4.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3947    3.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6717    0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0853   12.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3636   10.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    4.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9796    5.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   13.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   13.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6096   11.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1794    5.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    7.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   12.5858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3064   14.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8274   10.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   13.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0397   11.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    3.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   11.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   12.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4898   13.8932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0908   13.9824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3140   12.8154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9363   11.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   12.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2954   14.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693   15.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093   12.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656   15.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3441   10.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 57  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 58  1  1  0  0  0
 12 18  1  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 17 22  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 27 31  1  1  0  0  0
 27 32  1  0  0  0  0
 29 33  1  1  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  1  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  1  0  0  0
 40 46  1  1  0  0  0
 40 44  1  0  0  0  0
 42 47  1  6  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  0  0  0  0
 48 52  1  0  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
 52 55  1  6  0  0  0
 54 56  1  0  0  0  0
 28 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 59  1  0  0  0  0
 63 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  1  1  0  0  0
 60 68  1  1  0  0  0
 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (321)
1987

>  <Formula> (321)
C44H70O23

>  <MolWeight> (321)
967.0128

>  <Cat> (321)
S3796

>  <Name> (321)
Rebaudioside A

>  <Synonyms> (321)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (321)
Others

>  <Form> (321)
free base

>  <CAS> (321)
58543-16-1

>  <URL> (321)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3797 Helicide.cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1988

>  <Formula> (322)
C13H16O7

>  <MolWeight> (322)
284.26194

>  <Cat> (322)
S3797

>  <Name> (322)
Helicide

>  <Synonyms> (322)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (322)
Others

>  <Form> (322)
free base

>  <CAS> (322)
80154-34-3

>  <URL> (322)
http://www.selleckchem.com/products/helicide.html

$$$$

csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5544    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4387    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0461    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4387    4.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2348    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5348    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  6  0  0  0
  8 16  1  6  0  0  0
  2 17  1  6  0  0  0
 11 18  1  6  0  0  0
 12 18  1  6  0  0  0
  1 19  1  1  0  0  0
  6 20  1  1  0  0  0
  3 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5 23  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  6  0  0  0
M  END
>  <Mol_ID> (323)
1990

>  <Formula> (323)
C20H30O5

>  <MolWeight> (323)
350.4492

>  <Cat> (323)
S3920

>  <Name> (323)
7¦Â-Hydroxylathyrol

>  <Synonyms> (323)
7beta-Hydroxylathyrol, 7-Hydroxylathyrol

>  <Target> (323)
Others

>  <Form> (323)
free base

>  <CAS> (323)
34208-98-5

>  <URL> (323)
http://www.selleckchem.com/products/7-beta-hydroxylathyrol.html

$$$$

csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
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 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (324)
1991

>  <Formula> (324)
C20H30O4

>  <MolWeight> (324)
334.4498

>  <Cat> (324)
S3921

>  <Name> (324)
Lathyrol

>  <Synonyms> (324)
N/A

>  <Target> (324)
Others

>  <Form> (324)
free base

>  <CAS> (324)
34420-19-4

>  <URL> (324)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/07312111582D

 69 75  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 40 34  1  1  0  0  0
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 49 59  1  6  0  0  0
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 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (325)
1992

>  <Formula> (325)
C48H82O18

>  <MolWeight> (325)
947.15388

>  <Cat> (325)
S3931

>  <Name> (325)
Ginsenoside Rd

>  <Synonyms> (325)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (325)
Others

>  <Form> (325)
free base

>  <CAS> (325)
52705-93-8

>  <URL> (325)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07312111582D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
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  7 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
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 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (326)
1993

>  <Formula> (326)
C23H28O13

>  <MolWeight> (326)
512.46062

>  <Cat> (326)
S3765

>  <Name> (326)
Picroside II

>  <Synonyms> (326)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (326)
Immunology & Inflammation related

>  <Form> (326)
free base

>  <CAS> (326)
39012-20-9

>  <URL> (326)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (327)
1994

>  <Formula> (327)
C30H50O2

>  <MolWeight> (327)
442.7168

>  <Cat> (327)
S4754

>  <Name> (327)
Betulin

>  <Synonyms> (327)
betulinol, betuline, betulinic alcohol

>  <Target> (327)
Others

>  <Form> (327)
free base

>  <CAS> (327)
473-98-3

>  <URL> (327)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (328)
1995

>  <Formula> (328)
C22H18O10

>  <MolWeight> (328)
442.37232

>  <Cat> (328)
S3925

>  <Name> (328)
(-)-Epicatechin gallate

>  <Synonyms> (328)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (328)
Others

>  <Form> (328)
free base

>  <CAS> (328)
1257-08-5

>  <URL> (328)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/07312111582D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1996

>  <Formula> (329)
C27H34O11

>  <MolWeight> (329)
534.55226

>  <Cat> (329)
S3926

>  <Name> (329)
Forsythin

>  <Synonyms> (329)
Phillyrin

>  <Target> (329)
Others

>  <Form> (329)
free base

>  <CAS> (329)
487-41-2

>  <URL> (329)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (330)
1997

>  <Formula> (330)
C16H22O10

>  <MolWeight> (330)
374.33988

>  <Cat> (330)
S3927

>  <Name> (330)
Swertiamarin

>  <Synonyms> (330)
Swertiamarin

>  <Target> (330)
Others

>  <Form> (330)
free base

>  <CAS> (330)
17388-39-5

>  <URL> (330)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/07312111582D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.1610    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7007    6.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2418    5.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    7.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0303    7.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437    6.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    4.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    5.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8271    3.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    8.2415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0315    9.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    7.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7046    9.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    9.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    3.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7903    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    5.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    8.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    6.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    7.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   10.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    9.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  6  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  1  0  0  0
 11 14  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  1  0  0  0
 19 24  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  6  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 37 40  1  0  0  0  0
  8 42  1  1  0  0  0
 16 43  1  0  0  0  0
  1 44  1  6  0  0  0
M  END
>  <Mol_ID> (331)
1998

>  <Formula> (331)
C31H38O11

>  <MolWeight> (331)
586.62682

>  <Cat> (331)
S3928

>  <Name> (331)
Baccatin ¢ó

>  <Synonyms> (331)
N/A

>  <Target> (331)
Others

>  <Form> (331)
free base

>  <CAS> (331)
27548-93-2

>  <URL> (331)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
S4802 6-Methylcoumarin.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (332)
2000

>  <Formula> (332)
C10H8O2

>  <MolWeight> (332)
160.16932

>  <Cat> (332)
S4802

>  <Name> (332)
6-Methylcoumarin

>  <Synonyms> (332)
Toncarine

>  <Target> (332)
Others

>  <Form> (332)
free base

>  <CAS> (332)
92-48-8

>  <URL> (332)
http://www.selleckchem.com/products/6-methylcoumarin.html

$$$$
Aloperine.cdx
csChFnd80/07312111582D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (333)
2004

>  <Formula> (333)
C15H24N2

>  <MolWeight> (333)
232.36446

>  <Cat> (333)
S2420

>  <Name> (333)
Aloperine

>  <Synonyms> (333)
N/A 

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
56293-29-9

>  <URL> (333)
http://www.selleckchem.com/products/aloperine.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/07312111582D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (334)
2010

>  <Formula> (334)
C12H18Cl2N4OS

>  <MolWeight> (334)
337.26852

>  <Cat> (334)
S3211

>  <Name> (334)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (334)
N/A

>  <Target> (334)
Vitamin

>  <Form> (334)
Hydrochloride

>  <CAS> (334)
24539

>  <URL> (334)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
S4806 Potassium 1-Naphthaleneacetate.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.5248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1652    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (335)
2051

>  <Formula> (335)
C12H9KO2

>  <MolWeight> (335)
224.29696

>  <Cat> (335)
S4806

>  <Name> (335)
Potassium 1-Naphthaleneacetate

>  <Synonyms> (335)
KANU, Potassium alpha-naphthylacetate, ¦Á-Naphthaleneacetic Acid Potassium Salt, 1-NAA Potassium Salt

>  <Target> (335)
Others

>  <Form> (335)
potassium salt

>  <CAS> (335)
15165-79-4

>  <URL> (335)
http://www.selleckchem.com/products/potassium-1-naphthaleneacetate.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/07312111582D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (336)
2052

>  <Formula> (336)
C21H44O3

>  <MolWeight> (336)
344.57226

>  <Cat> (336)
S3982

>  <Name> (336)
Batyl alcohol

>  <Synonyms> (336)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (336)
Immunology & Inflammation related

>  <Form> (336)
free base

>  <CAS> (336)
544-62-7

>  <URL> (336)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (337)
2053

>  <Formula> (337)
C7H8O2

>  <MolWeight> (337)
124.13722

>  <Cat> (337)
S3872

>  <Name> (337)
Guaiacol

>  <Synonyms> (337)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (337)
Others

>  <Form> (337)
free base

>  <CAS> (337)
32994

>  <URL> (337)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/07312111582D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (338)
2054

>  <Formula> (338)
C20H22O9

>  <MolWeight> (338)
406.38328

>  <Cat> (338)
S3906

>  <Name> (338)
Astragalus polyphenols

>  <Synonyms> (338)
N/A

>  <Target> (338)
Immunology & Inflammation related

>  <Form> (338)
free base

>  <CAS> (338)
82373-94-2

>  <URL> (338)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/07312111582D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (339)
2055

>  <Formula> (339)
C35H49NO9

>  <MolWeight> (339)
627.76486

>  <Cat> (339)
S3907

>  <Name> (339)
Bulleyaconi cine A

>  <Synonyms> (339)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (339)
Sodium channel

>  <Form> (339)
free base

>  <CAS> (339)
107668-79-1

>  <URL> (339)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/07312111582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (340)
2056

>  <Formula> (340)
C21H20O8

>  <MolWeight> (340)
400.3787

>  <Cat> (340)
S3908

>  <Name> (340)
4'-Demethylpodophyllotoxin

>  <Synonyms> (340)
N/A

>  <Target> (340)
Others

>  <Form> (340)
free base

>  <CAS> (340)
40505-27-9

>  <URL> (340)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3909 Catalpol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (341)
2057

>  <Formula> (341)
C15H22O10

>  <MolWeight> (341)
362.32918

>  <Cat> (341)
S3909

>  <Name> (341)
Catalpol

>  <Synonyms> (341)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (341)
Others

>  <Form> (341)
free base

>  <CAS> (341)
2415-24-9

>  <URL> (341)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (342)
2058

>  <Formula> (342)
C17H14O4

>  <MolWeight> (342)
282.29066

>  <Cat> (342)
S3910

>  <Name> (342)
4',7-Dimethoxyisoflavone

>  <Synonyms> (342)
N/A

>  <Target> (342)
Others

>  <Form> (342)
free base

>  <CAS> (342)
1157-39-7

>  <URL> (342)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (343)
2059

>  <Formula> (343)
C15H14O7

>  <MolWeight> (343)
306.26746

>  <Cat> (343)
S3922

>  <Name> (343)
(-)-epigallocatechin

>  <Synonyms> (343)
N/A

>  <Target> (343)
Others

>  <Form> (343)
free base

>  <CAS> (343)
970-74-1

>  <URL> (343)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (344)
2060

>  <Formula> (344)
C42H72O14

>  <MolWeight> (344)
801.01268

>  <Cat> (344)
S3923

>  <Name> (344)
Ginsenoside Rg1

>  <Synonyms> (344)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
22427-39-0

>  <URL> (344)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (345)
2061

>  <Formula> (345)
C54H92O23

>  <MolWeight> (345)
1109.29448

>  <Cat> (345)
S3924

>  <Name> (345)
Ginsenoside Rb1

>  <Synonyms> (345)
Gypenoside ¢ó

>  <Target> (345)
Others

>  <Form> (345)
free base

>  <CAS> (345)
41753-43-9

>  <URL> (345)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/07312111582D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (346)
2062

>  <Formula> (346)
C21H20O8

>  <MolWeight> (346)
400.3787

>  <Cat> (346)
S2254

>  <Name> (346)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (346)
DMEP

>  <Target> (346)
Microtubule Associated

>  <Form> (346)
free base

>  <CAS> (346)
6559-91-7

>  <URL> (346)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (347)
2063

>  <Formula> (347)
C10H12O5

>  <MolWeight> (347)
212.19928

>  <Cat> (347)
S3862

>  <Name> (347)
Gallic acid trimethyl ether

>  <Synonyms> (347)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (347)
Others

>  <Form> (347)
free base

>  <CAS> (347)
118-41-2

>  <URL> (347)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3863 Methyl EudesMate.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (348)
2064

>  <Formula> (348)
C11H14O5

>  <MolWeight> (348)
226.22586

>  <Cat> (348)
S3863

>  <Name> (348)
Methyl EudesMate

>  <Synonyms> (348)
3,4,5-Trimethoxybenzoic acid methyl ester; Trimethylgallic acid methyl ester

>  <Target> (348)
Others

>  <Form> (348)
free base

>  <CAS> (348)
1916-07-0

>  <URL> (348)
http://www.selleckchem.com/products/methyl-eudesMate.html

$$$$
S3864 Dulcitol.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (349)
2065

>  <Formula> (349)
C6H14O6

>  <MolWeight> (349)
182.17176

>  <Cat> (349)
S3864

>  <Name> (349)
Dulcitol

>  <Synonyms> (349)
Galactitol, D-Galactitol, Dulcose

>  <Target> (349)
Others

>  <Form> (349)
free base

>  <CAS> (349)
608-66-2

>  <URL> (349)
http://www.selleckchem.com/products/dulcitol.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (350)
2067

>  <Formula> (350)
C17H21NO3

>  <MolWeight> (350)
287.35354

>  <Cat> (350)
S3866

>  <Name> (350)
Galanthamine

>  <Synonyms> (350)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (350)
acetylcholinesterase

>  <Form> (350)
free base

>  <CAS> (350)
357-70-0

>  <URL> (350)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/07312111582D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (351)
2068

>  <Formula> (351)
C13H12N2O

>  <MolWeight> (351)
212.24718

>  <Cat> (351)
S3868

>  <Name> (351)
Harmine

>  <Synonyms> (351)
telepathine

>  <Target> (351)
PPAR¦Ã,MAO-A

>  <Form> (351)
free base

>  <CAS> (351)
442-51-3

>  <URL> (351)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (352)
2069

>  <Formula> (352)
C8H8O4

>  <MolWeight> (352)
168.14672

>  <Cat> (352)
S3869

>  <Name> (352)
Methyl protocatechuate

>  <Synonyms> (352)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
2150-43-8

>  <URL> (352)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (353)
2070

>  <Formula> (353)
C7H14O6

>  <MolWeight> (353)
194.18246

>  <Cat> (353)
S3870

>  <Name> (353)
D-Pinitol

>  <Synonyms> (353)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (353)
Others

>  <Form> (353)
free base

>  <CAS> (353)
10284-63-6

>  <URL> (353)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/07312111582D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (354)
2072

>  <Formula> (354)
C6H15NO9S

>  <MolWeight> (354)
277.2496

>  <Cat> (354)
S3850

>  <Name> (354)
Glucosamine sulfate

>  <Synonyms> (354)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (354)
Others

>  <Form> (354)
sulfate

>  <CAS> (354)
29031-19-4

>  <URL> (354)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (355)
2073

>  <Formula> (355)
C10H16O

>  <MolWeight> (355)
152.23344

>  <Cat> (355)
S3851

>  <Name> (355)
Camphor

>  <Synonyms> (355)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (355)
Others

>  <Form> (355)
free base

>  <CAS> (355)
76-22-2

>  <URL> (355)
http://www.selleckchem.com/products/camphor.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (356)
2075

>  <Formula> (356)
C12H14O4

>  <MolWeight> (356)
222.23716

>  <Cat> (356)
S3855

>  <Name> (356)
Ethyl ferulate

>  <Synonyms> (356)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (356)
Others

>  <Form> (356)
free base

>  <CAS> (356)
4046-02-0

>  <URL> (356)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3856 Allantoin.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (357)
2076

>  <Formula> (357)
C4H6N4O3

>  <MolWeight> (357)
158.11544

>  <Cat> (357)
S3856

>  <Name> (357)
Allantoin

>  <Synonyms> (357)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
97-59-6

>  <URL> (357)
http://www.selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (358)
2077

>  <Formula> (358)
C7H8O2

>  <MolWeight> (358)
124.13722

>  <Cat> (358)
S3857

>  <Name> (358)
4-Hydroxybenzyl alcohol

>  <Synonyms> (358)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (358)
Others

>  <Form> (358)
free base

>  <CAS> (358)
623-05-2

>  <URL> (358)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3858 Lawsone.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (359)
2078

>  <Formula> (359)
C10H6O3

>  <MolWeight> (359)
174.15284

>  <Cat> (359)
S3858

>  <Name> (359)
Lawsone

>  <Synonyms> (359)
Hennotannic acid; 2-hydroxy-1,4-naphthoquinone

>  <Target> (359)
Others

>  <Form> (359)
free base

>  <CAS> (359)
83-72-7

>  <URL> (359)
http://www.selleckchem.com/products/lawsone.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/07312111582D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (360)
2080

>  <Formula> (360)
C30H50O5

>  <MolWeight> (360)
490.715

>  <Cat> (360)
S3894

>  <Name> (360)
Cycloastragenol

>  <Synonyms> (360)
Cyclogalegigenin, Astramembrangenin

>  <Target> (360)
telomerase

>  <Form> (360)
free base

>  <CAS> (360)
84605-18-5

>  <URL> (360)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (361)
2081

>  <Formula> (361)
C15H24N2O

>  <MolWeight> (361)
248.36386

>  <Cat> (361)
S3895

>  <Name> (361)
Sophoridine

>  <Synonyms> (361)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (361)
Others

>  <Form> (361)
free base

>  <CAS> (361)
6882-68-4

>  <URL> (361)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (362)
2083

>  <Formula> (362)
C21H24O6

>  <MolWeight> (362)
372.41166

>  <Cat> (362)
S3897

>  <Name> (362)
(-)-Arctigenin

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
free base

>  <CAS> (362)
7770-78-7

>  <URL> (362)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/07312111582D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (363)
2084

>  <Formula> (363)
C20H16N2O5

>  <MolWeight> (363)
364.35144

>  <Cat> (363)
S3898

>  <Name> (363)
Hydroxy Camptothecine

>  <Synonyms> (363)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (363)
DNA topoisomerase I

>  <Form> (363)
free base

>  <CAS> (363)
64439-81-2

>  <URL> (363)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (364)
2085

>  <Formula> (364)
C30H48O4

>  <MolWeight> (364)
472.69972

>  <Cat> (364)
S3899

>  <Name> (364)
Hederagenin

>  <Synonyms> (364)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (364)
Others

>  <Form> (364)
free base

>  <CAS> (364)
465-99-6

>  <URL> (364)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (365)
2086

>  <Formula> (365)
C30H46O3

>  <MolWeight> (365)
454.68444

>  <Cat> (365)
S3900

>  <Name> (365)
Betulonic acid

>  <Synonyms> (365)
Liquidambaric acid

>  <Target> (365)
Others

>  <Form> (365)
free base

>  <CAS> (365)
4481-62-3

>  <URL> (365)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (366)
2087

>  <Formula> (366)
C30H46O3

>  <MolWeight> (366)
454.68444

>  <Cat> (366)
S3902

>  <Name> (366)
Ursonic acid

>  <Synonyms> (366)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
6246-46-4

>  <URL> (366)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07312111582D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (367)
2088

>  <Formula> (367)
C16H17NO4

>  <MolWeight> (367)
287.31048

>  <Cat> (367)
S3903

>  <Name> (367)
Lycorine

>  <Synonyms> (367)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (367)
acetylcholinesterase 

>  <Form> (367)
free base

>  <CAS> (367)
476-28-8

>  <URL> (367)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (368)
2089

>  <Formula> (368)
C16H14O4

>  <MolWeight> (368)
270.27996

>  <Cat> (368)
S3904

>  <Name> (368)
Isoimperatorin

>  <Synonyms> (368)
N/A

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
482-45-1

>  <URL> (368)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (369)
2090

>  <Formula> (369)
C20H30O3

>  <MolWeight> (369)
318.4504

>  <Cat> (369)
S3905

>  <Name> (369)
Iso-Steviol

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <Form> (369)
free base

>  <CAS> (369)
27975-19-5

>  <URL> (369)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/07312111582D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
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 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (370)
2091

>  <Formula> (370)
C16H10N2O2

>  <MolWeight> (370)
262.2628

>  <Cat> (370)
S3876

>  <Name> (370)
Indigo

>  <Synonyms> (370)
Indigotin

>  <Target> (370)
Others

>  <Form> (370)
free base

>  <CAS> (370)
482-89-3

>  <URL> (370)
http://www.selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (371)
2092

>  <Formula> (371)
C10H12O2

>  <MolWeight> (371)
164.20108

>  <Cat> (371)
S4761

>  <Name> (371)
Thymoquinone

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
free base

>  <CAS> (371)
490-91-5

>  <URL> (371)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/07312111582D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (372)
2093

>  <Formula> (372)
C19H15N3O

>  <MolWeight> (372)
301.3419

>  <Cat> (372)
S3816

>  <Name> (372)
Dehydroevodiamine

>  <Synonyms> (372)
DHED

>  <Target> (372)
Others

>  <Form> (372)
inner salt

>  <CAS> (372)
67909-49-3

>  <URL> (372)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (373)
2094

>  <Formula> (373)
C22H22O11

>  <MolWeight> (373)
462.40348

>  <Cat> (373)
S3818

>  <Name> (373)
Tectoridin

>  <Synonyms> (373)
Shekanin

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
611-40-5

>  <URL> (373)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (374)
2097

>  <Formula> (374)
C17H28O2

>  <MolWeight> (374)
264.40302

>  <Cat> (374)
S4793

>  <Name> (374)
Cedryl acetate

>  <Synonyms> (374)
Cedrol acetate, Cedranyl acetate

>  <Target> (374)
Others

>  <Form> (374)
free base

>  <CAS> (374)
77-54-3

>  <URL> (374)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4800 Daminozide.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (375)
2098

>  <Formula> (375)
C6H12N2O3

>  <MolWeight> (375)
160.17108

>  <Cat> (375)
S4800

>  <Name> (375)
Daminozide

>  <Synonyms> (375)
Aminozide, Succinic Acid

>  <Target> (375)
PHF8,KDM2A 

>  <Form> (375)
free base

>  <CAS> (375)
1596-84-5

>  <URL> (375)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (376)
2099

>  <Formula> (376)
C11H11NO2

>  <MolWeight> (376)
189.21054

>  <Cat> (376)
S4809

>  <Name> (376)
3-Indolepropionic acid

>  <Synonyms> (376)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
830-96-6

>  <URL> (376)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (377)
2101

>  <Formula> (377)
C11H10O3

>  <MolWeight> (377)
190.1953

>  <Cat> (377)
S4780

>  <Name> (377)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
free base

>  <CAS> (377)
2555-28-4

>  <URL> (377)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (378)
2102

>  <Formula> (378)
C10H12O4

>  <MolWeight> (378)
196.19988

>  <Cat> (378)
S4781

>  <Name> (378)
Xanthoxyline

>  <Synonyms> (378)
Brevifolin

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
90-24-4

>  <URL> (378)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (379)
2104

>  <Formula> (379)
C8H7NS

>  <MolWeight> (379)
149.21288

>  <Cat> (379)
S4783

>  <Name> (379)
Benzyl isothiocyanate

>  <Synonyms> (379)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
622-78-6

>  <URL> (379)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (380)
2107

>  <Formula> (380)
C10H12O5

>  <MolWeight> (380)
212.19928

>  <Cat> (380)
S4787

>  <Name> (380)
Methyl syringate

>  <Synonyms> (380)
Syringic Acid Methyl Ester

>  <Target> (380)
TRPA1 

>  <Form> (380)
free base

>  <CAS> (380)
884-35-5

>  <URL> (380)
http://www.selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/07312111582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (381)
2108

>  <Formula> (381)
C11H12N2O3

>  <MolWeight> (381)
220.22458

>  <Cat> (381)
S4769

>  <Name> (381)
L-5-Hydroxytryptophan

>  <Synonyms> (381)
L-oxitriptan

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
895096

>  <URL> (381)
http://www.selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (382)
2109

>  <Formula> (382)
C10H12O2

>  <MolWeight> (382)
164.20108

>  <Cat> (382)
S4771

>  <Name> (382)
¦Â-thujaplicin

>  <Synonyms> (382)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (382)
Others

>  <Form> (382)
free base

>  <CAS> (382)
499-44-5

>  <URL> (382)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (383)
2110

>  <Formula> (383)
C12H16O3

>  <MolWeight> (383)
208.25364

>  <Cat> (383)
S4772

>  <Name> (383)
alpha-Asarone

>  <Synonyms> (383)
trans-Asarone

>  <Target> (383)
Others

>  <Form> (383)
free base

>  <CAS> (383)
2883-98-9

>  <URL> (383)
http://www.selleckchem.com/products/alpha-asarone.html

$$$$
S4776 Harmaline.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (384)
2114

>  <Formula> (384)
C13H14N2O

>  <MolWeight> (384)
214.26306

>  <Cat> (384)
S4776

>  <Name> (384)
Harmaline

>  <Synonyms> (384)
Others

>  <Target> (384)
acetylcholinesterase

>  <Form> (384)
free base

>  <CAS> (384)
304-21-2

>  <URL> (384)
http://www.selleckchem.com/products/harmaline.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (385)
2115

>  <Formula> (385)
C11H8O3

>  <MolWeight> (385)
188.17942

>  <Cat> (385)
S4777

>  <Name> (385)
Plumbagin

>  <Synonyms> (385)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (385)
Others

>  <Form> (385)
free base

>  <CAS> (385)
481-42-5

>  <URL> (385)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (386)
2117

>  <Formula> (386)
C51H84O22

>  <MolWeight> (386)
1049.19946

>  <Cat> (386)
S3830

>  <Name> (386)
Protodioscin

>  <Synonyms> (386)
Furostanol I

>  <Target> (386)
Androgen Receptor

>  <Form> (386)
free base

>  <CAS> (386)
55056-80-9

>  <URL> (386)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4801 6-Chloropurine.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (387)
2122

>  <Formula> (387)
C5H3ClN4

>  <MolWeight> (387)
154.55712

>  <Cat> (387)
S4801

>  <Name> (387)
6-Chloropurine

>  <Synonyms> (387)
N/A

>  <Target> (387)
Others

>  <Form> (387)
free base

>  <CAS> (387)
87-42-3

>  <URL> (387)
http://www.selleckchem.com/products/6-chloropurine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/07312111582D

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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (388)
2124

>  <Formula> (388)
C12H10O2

>  <MolWeight> (388)
186.2066

>  <Cat> (388)
S4804

>  <Name> (388)
1-Naphthyl acetate

>  <Synonyms> (388)
N/A

>  <Target> (388)
Others

>  <Form> (388)
free base

>  <CAS> (388)
830-81-9

>  <URL> (388)
http://www.selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4762 2,4-Dihydroxyacetophenone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2238    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    6.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (389)
2126

>  <Formula> (389)
C8H8O3

>  <MolWeight> (389)
152.14732

>  <Cat> (389)
S4762

>  <Name> (389)
2,4-Dihydroxyacetophenone

>  <Synonyms> (389)
Resacetophenone, 4-Acetylresorcinol

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
89-84-9

>  <URL> (389)
http://www.selleckchem.com/products/2-4-dihydroxyacetophenone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (390)
2129

>  <Formula> (390)
C9H10O4

>  <MolWeight> (390)
182.1733

>  <Cat> (390)
S4765

>  <Name> (390)
Syringaldehyde

>  <Synonyms> (390)
Syringic aldehyde

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
134-96-3

>  <URL> (390)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S4768 Melibiose.cdx
csChFnd80/07312111582D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (391)
2131

>  <Formula> (391)
C12H22O11

>  <MolWeight> (391)
342.29648

>  <Cat> (391)
S4768

>  <Name> (391)
Melibiose

>  <Synonyms> (391)
Galalpha1-6Glcbeta

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <CAS> (391)
585-99-9

>  <URL> (391)
http://www.selleckchem.com/products/melibiose.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/07312111582D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6674   19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2031   13.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   16.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    9.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865   13.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316    3.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8525   24.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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101111  2  0  0  0  0
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107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
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116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (392)
2135

>  <Formula> (392)
C76H52O46

>  <MolWeight> (392)
1701.19848

>  <Cat> (392)
S3951

>  <Name> (392)
Tannic acid

>  <Synonyms> (392)
Gallotannic acid

>  <Target> (392)
CXCR4 

>  <Form> (392)
free base

>  <CAS> (392)
1401-55-4

>  <URL> (392)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07312111582D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (393)
2136

>  <Formula> (393)
C15H10O2

>  <MolWeight> (393)
222.2387

>  <Cat> (393)
S3967

>  <Name> (393)
Flavone

>  <Synonyms> (393)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <CAS> (393)
525-82-6

>  <URL> (393)
http://www.selleckchem.com/products/flavone.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (394)
2139

>  <Formula> (394)
C10H18O

>  <MolWeight> (394)
154.24932

>  <Cat> (394)
S3977

>  <Name> (394)
(-)-Borneol

>  <Synonyms> (394)
L-Borneol

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
464-45-9

>  <URL> (394)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (395)
2140

>  <Formula> (395)
C11H10O2

>  <MolWeight> (395)
174.1959

>  <Cat> (395)
S3978

>  <Name> (395)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (395)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (395)
Others

>  <Form> (395)
free base

>  <CAS> (395)
1552-94-9

>  <URL> (395)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (396)
2150

>  <Formula> (396)
C9H10N4O4

>  <MolWeight> (396)
238.2001

>  <Cat> (396)
S3988

>  <Name> (396)
Theophylline-7-acetic acid

>  <Synonyms> (396)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (396)
adenosine receptor

>  <Form> (396)
free base

>  <CAS> (396)
652-37-9

>  <URL> (396)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (397)
2151

>  <Formula> (397)
C10H12O

>  <MolWeight> (397)
148.20168

>  <Cat> (397)
S3990

>  <Name> (397)
Trans-Anethole

>  <Synonyms> (397)
4-Propenylanisole

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
4180-23-8

>  <URL> (397)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3991 Ketoisophorone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5030    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    5.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (398)
2152

>  <Formula> (398)
C9H12O2

>  <MolWeight> (398)
152.19038

>  <Cat> (398)
S3991

>  <Name> (398)
Ketoisophorone

>  <Synonyms> (398)
4-Oxoisophorone; 2,6,6-Trimethyl-2-cyclohexene-1,4-dione

>  <Target> (398)
Others

>  <Form> (398)
free base

>  <CAS> (398)
1125-21-9

>  <URL> (398)
http://www.selleckchem.com/products/ketoisophorone.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (399)
2154

>  <Formula> (399)
C10H12O4

>  <MolWeight> (399)
196.19988

>  <Cat> (399)
S3993

>  <Name> (399)
Ethyl Vanillate

>  <Synonyms> (399)
Bourbonal, Ethylprotal

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
617-05-0

>  <URL> (399)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3995 Guaiazulene.cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2834    3.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    5.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (400)
2156

>  <Formula> (400)
C15H18

>  <MolWeight> (400)
198.30342

>  <Cat> (400)
S3995

>  <Name> (400)
Guaiazulene

>  <Synonyms> (400)
azulon, Vetivazulen

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
489-84-9

>  <URL> (400)
http://www.selleckchem.com/products/guaiazulene.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (401)
2160

>  <Formula> (401)
C15H18O3

>  <MolWeight> (401)
246.30162

>  <Cat> (401)
S3999

>  <Name> (401)
¦Á-santonin

>  <Synonyms> (401)
N/A

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
481-06-1

>  <URL> (401)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S3879 kaempferide.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (402)
2169

>  <Formula> (402)
C16H12O6

>  <MolWeight> (402)
300.26288

>  <Cat> (402)
S3879

>  <Name> (402)
kaempferide

>  <Synonyms> (402)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (402)
Others

>  <Form> (402)
free base

>  <CAS> (402)
491-54-3
491-54-3

>  <URL> (402)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07312111582D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (403)
2172

>  <Formula> (403)
C30H50O5

>  <MolWeight> (403)
490.715

>  <Cat> (403)
S4981

>  <Name> (403)
Cyclogalegenol

>  <Synonyms> (403)
Astramembrangenin, Cyclosieversigenin

>  <Target> (403)
Telomerase

>  <CAS> (403)
78574-94-4

>  <URL> (403)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/07312111582D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   16.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 68  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
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 14 20  1  6  0  0  0
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 24 30  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 37  1  1  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
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 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (404)
2174

>  <Formula> (404)
C48H78O20

>  <MolWeight> (404)
975.12092

>  <Cat> (404)
S3843

>  <Name> (404)
Madecassoside

>  <Synonyms> (404)
Asiaticoside A

>  <Target> (404)
Others

>  <Form> (404)
free base
free base
free bas

>  <CAS> (404)
34540-22-2

>  <URL> (404)
http://selleckchem.com/products/madecassoside.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/07312111582D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (405)
2179

>  <Formula> (405)
C2H5NO3R

>  <MolWeight> (405)
91.066

>  <Cat> (405)
S4989

>  <Name> (405)
AOA hemihydrochloride

>  <Synonyms> (405)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (405)
Transferase

>  <Form> (405)
hemihydrochloride

>  <CAS> (405)
2921-14-4

>  <URL> (405)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (406)
2180

>  <Formula> (406)
C10H14O2

>  <MolWeight> (406)
166.21696

>  <Cat> (406)
S4990

>  <Name> (406)
TBHQ

>  <Synonyms> (406)
Tert-butylhydroquinone

>  <Target> (406)
Nrf2

>  <Form> (406)
free base

>  <CAS> (406)
1948-33-0

>  <URL> (406)
http://selleckchem.com/products/tbhq.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/07312111582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (407)
2182

>  <Formula> (407)
C21H20O10

>  <MolWeight> (407)
432.3775

>  <Cat> (407)
S3776

>  <Name> (407)
Sophoricoside

>  <Synonyms> (407)
N/A

>  <Target> (407)
Immunology & Inflammation related

>  <CAS> (407)
152-95-4

>  <URL> (407)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (408)
2194

>  <Formula> (408)
C10H14N4O3

>  <MolWeight> (408)
238.24316

>  <Cat> (408)
S4932

>  <Name> (408)
Proxyphylline

>  <Synonyms> (408)
Monophylline, Spasmolysin

>  <Target> (408)
Adenosine Receptor

>  <Form> (408)
free base

>  <CAS> (408)
603-00-9

>  <URL> (408)
http://selleckchem.com/products/proxyphylline.html

$$$$
S4859 TriacetonaMine.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.5912    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (409)
2201

>  <Formula> (409)
C9H17NO

>  <MolWeight> (409)
155.23738

>  <Cat> (409)
S4859

>  <Name> (409)
TriacetonaMine

>  <Synonyms> (409)
2,2,6,6-Tetramethyl-4-piperidinone; tempidon; tmpone; Odoratine; Vincubine

>  <Target> (409)
Others

>  <Form> (409)
free base

>  <CAS> (409)
826-36-8

>  <URL> (409)
http://selleckchem.com/products/triacetonamine.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (410)
2202

>  <Formula> (410)
C8H8O3

>  <MolWeight> (410)
152.14732

>  <Cat> (410)
S4863

>  <Name> (410)
4-Hydroxyphenylacetic acid

>  <Synonyms> (410)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (410)
Others

>  <Form> (410)
free base

>  <CAS> (410)
156-38-7

>  <URL> (410)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/07312111582D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (411)
2203

>  <Formula> (411)
C5H4O3

>  <MolWeight> (411)
112.08346

>  <Cat> (411)
S4864

>  <Name> (411)
2-Furoic acid

>  <Synonyms> (411)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (411)
Others

>  <Form> (411)
free base

>  <CAS> (411)
88-14-2

>  <URL> (411)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (412)
2210

>  <Formula> (412)
C8H8O3

>  <MolWeight> (412)
152.14732

>  <Cat> (412)
s4943

>  <Name> (412)
Isovanillin

>  <Synonyms> (412)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
621-59-0

>  <URL> (412)
http://selleckchem.com/products/lsovanillin.html

$$$$
S4969 Tropine.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6508    2.7667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1302    4.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8644    5.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    1.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  7 10  1  6  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (413)
2213

>  <Formula> (413)
C8H15NO

>  <MolWeight> (413)
141.2108

>  <Cat> (413)
S4969

>  <Name> (413)
Tropine

>  <Synonyms> (413)
Pseudotropine, 3alpha-Tropanol

>  <Target> (413)
Others

>  <Form> (413)
free base

>  <CAS> (413)
120-29-6

>  <URL> (413)
http://selleckchem.com/products/tropine.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
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 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
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 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (414)
2215

>  <Formula> (414)
C32H40O8

>  <MolWeight> (414)
552.6552

>  <Cat> (414)
S3832

>  <Name> (414)
Euphorbiasteroid

>  <Synonyms> (414)
Euphorbia factor L1

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
28649-59-4

>  <URL> (414)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4830 Maltose.cdx
csChFnd80/07312111582D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4892    4.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    5.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    3.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    6.3597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6696    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2204    2.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    5.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6903    7.7663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3888    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8820    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    6.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8970    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    8.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    8.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    5.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    7.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    7.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    6.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 16 21  1  0  0  0  0
 19 22  2  0  0  0  0
  5 23  1  1  0  0  0
 11 24  1  1  0  0  0
M  END
>  <Mol_ID> (415)
2219

>  <Formula> (415)
C12H22O11

>  <MolWeight> (415)
342.29648

>  <Cat> (415)
S4830

>  <Name> (415)
Maltose

>  <Synonyms> (415)
maltobiose, malt sugar, Beta-maltose, D-Maltose

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <CAS> (415)
 69-79-4

>  <URL> (415)
http://selleckchem.com/products/maltose.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/07312111582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (416)
2230

>  <Formula> (416)
C10H13N5O

>  <MolWeight> (416)
219.24312

>  <Cat> (416)
S4884

>  <Name> (416)
Trans-Zeatin

>  <Synonyms> (416)
(E)-Zeatin

>  <Target> (416)
Others

>  <CAS> (416)
1637-39-4

>  <URL> (416)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4936 Antiarol.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (417)
2239

>  <Formula> (417)
C9H12O4

>  <MolWeight> (417)
184.18918

>  <Cat> (417)
S4936

>  <Name> (417)
Antiarol

>  <Synonyms> (417)
3,4,5-trimethoxyphenol

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
642-71-7

>  <URL> (417)
http://selleckchem.com/products/antiarol.html

$$$$
S4939 cis-Aconitic acid.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.1205    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (418)
2241

>  <Formula> (418)
C6H6O6

>  <MolWeight> (418)
174.10824

>  <Cat> (418)
S4939

>  <Name> (418)
cis-Aconitic acid

>  <Synonyms> (418)
cis-aconitate, Achilleic acid, Citridinic acid, Equisetic acid, Pyrocitric acid

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
585-84-2

>  <URL> (418)
http://selleckchem.com/products/cis-aconitic-acid.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (419)
2242

>  <Formula> (419)
C9H12O4

>  <MolWeight> (419)
184.18918

>  <Cat> (419)
S4942

>  <Name> (419)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (419)
Syringic alcohol, Syringyl alcohol

>  <Target> (419)
Anti-infection

>  <Form> (419)
free base

>  <CAS> (419)
530-56-3

>  <URL> (419)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/07312111582D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (420)
2246

>  <Formula> (420)
C12H14O5

>  <MolWeight> (420)
238.23656

>  <Cat> (420)
S4961

>  <Name> (420)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (420)
N/A

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
90-50-6

>  <URL> (420)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (421)
2247

>  <Formula> (421)
C14H8O5

>  <MolWeight> (421)
256.21032

>  <Cat> (421)
S4963

>  <Name> (421)
Purpurin

>  <Synonyms> (421)
1,2,4-Trihydroxyanthraquinone; Hydroxylizaric acid; Verantin

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
81-54-9

>  <URL> (421)
http://selleckchem.com/products/purpurin.html

$$$$
S4965 Helicin.cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.2032    2.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6032    2.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873    3.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3031    3.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    3.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0773    1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157    3.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191    4.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    2.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4009    4.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4157    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    6.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    2.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (422)
2249

>  <Formula> (422)
C13H16O7

>  <MolWeight> (422)
284.26194

>  <Cat> (422)
S4965

>  <Name> (422)
Helecin

>  <Synonyms> (422)
Helicin

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
618-65-5

>  <URL> (422)
http://selleckchem.com/products/helicin.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (423)
2250

>  <Formula> (423)
C10H8O4

>  <MolWeight> (423)
192.16812

>  <Cat> (423)
S4966

>  <Name> (423)
4-Methylesculetin

>  <Synonyms> (423)
N/A

>  <Target> (423)
Immunology & Inflammation related

>  <Form> (423)
free base

>  <CAS> (423)
529-84-0

>  <URL> (423)
http://selleckchem.com/products/methylesculetin.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/07312111582D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (424)
2260

>  <Formula> (424)
C18H27NO3

>  <MolWeight> (424)
305.41188

>  <Cat> (424)
S1990

>  <Name> (424)
Capsaicin

>  <Synonyms> (424)
Qutenza, Vanilloid

>  <Target> (424)
Others

>  <CAS> (424)
404-86-4

>  <URL> (424)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4982 2,2'5',2''-Terthiophene.cdx
csChFnd80/07312111582D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6077    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.9396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.8944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (425)
2264

>  <Formula> (425)
C12H8S3

>  <MolWeight> (425)
248.38692

>  <Cat> (425)
S4982

>  <Name> (425)
2,2':5',2''-Terthiophene

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
1081-34-1

>  <URL> (425)
http://selleckchem.com/products/terthiophene.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (426)
2265

>  <Formula> (426)
C6H8O2

>  <MolWeight> (426)
112.12652

>  <Cat> (426)
S4983

>  <Name> (426)
Sorbic acid

>  <Synonyms> (426)
2,4-Hexadienoic acid

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
110-44-1

>  <URL> (426)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/07312111582D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3878    8.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0180    4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0934    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8363    9.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    8.4423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0934    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    7.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3387    9.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5958    6.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8349    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6940    0.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 15  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  6  0  0  0
 14 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 20 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (427)
2269

>  <Formula> (427)
C28H48O6

>  <MolWeight> (427)
480.67712

>  <Cat> (427)
S3882

>  <Name> (427)
Brassinolide

>  <Synonyms> (427)
N/A

>  <Target> (427)
Others

>  <Form> (427)
free base

>  <CAS> (427)
72962-43-7

>  <URL> (427)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (428)
2270

>  <Formula> (428)
C47H80O18

>  <MolWeight> (428)
933.1273

>  <Cat> (428)
S3785

>  <Name> (428)
Notoginsenoside R1

>  <Synonyms> (428)
Sanchinoside R1

>  <Target> (428)
Others

>  <Form> (428)
free base

>  <CAS> (428)
80418-24-2

>  <URL> (428)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (429)
2273

>  <Formula> (429)
C9H10O4

>  <MolWeight> (429)
182.1733

>  <Cat> (429)
S3969

>  <Name> (429)
Veratric acid

>  <Synonyms> (429)
3,4-Dimethoxybenzoic acid

>  <Target> (429)
Immunology & Inflammation related

>  <Form> (429)
free base

>  <CAS> (429)
34152

>  <URL> (429)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (430)
2274

>  <Formula> (430)
C25H32N2O6

>  <MolWeight> (430)
456.53138

>  <Cat> (430)
S3970

>  <Name> (430)
Vindoline

>  <Synonyms> (430)
N/A

>  <Target> (430)
Microtubule Associated

>  <Form> (430)
free base

>  <CAS> (430)
2182-14-1

>  <URL> (430)
http://selleckchem.com/products/vindoline.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/07312111582D

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    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (431)
2283

>  <Formula> (431)
C29H36O15

>  <MolWeight> (431)
624.58714

>  <Cat> (431)
S2323

>  <Name> (431)
Methyl-Hesperidin

>  <Form> (431)
free base

>  <CAS> (431)
 11013-97-1

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (432)
2287

>  <Formula> (432)
C15H14O6

>  <MolWeight> (432)
290.26806

>  <Cat> (432)
S4722

>  <Name> (432)
(+)-Catechin

>  <Synonyms> (432)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (432)
Others

>  <Form> (432)
Free Base

>  <CAS> (432)
154-23-4

>  <URL> (432)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (433)
2288

>  <Formula> (433)
C21H18O12

>  <MolWeight> (433)
462.36042

>  <Cat> (433)
S3810

>  <Name> (433)
Scutellarin

>  <Synonyms> (433)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
27740-01-8

>  <URL> (433)
http://www.selleckchem.com/products/scutellarin.html

$$$$
Hypoxanthine.cdx
csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
M  END
>  <Mol_ID> (434)
2294

>  <Formula> (434)
C5H4N4O

>  <MolWeight> (434)
136.11146

>  <Cat> (434)
S2424

>  <Name> (434)
Hypoxanthine

>  <Synonyms> (434)
N/A

>  <Target> (434)
Others

>  <Form> (434)
Free Base

>  <CAS> (434)
68-94-0

>  <URL> (434)
http://www.selleckchem.com/products/hypoxanthine.html

$$$$
Vinpocetine.cdx
csChFnd80/07312111582D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (435)
2310

>  <Formula> (435)
C22H26N2O2

>  <MolWeight> (435)
350.45404

>  <Cat> (435)
S2110

>  <Name> (435)
Vinpocetine (Cavinton)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Sodium Channel

>  <Form> (435)
Free Base

>  <CAS> (435)
42971-09-5

>  <URL> (435)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/07312111582D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    4.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7820    2.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463    4.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199    6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    6.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    2.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688    8.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0842    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    8.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    7.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    9.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    4.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084    3.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (436)
2343

>  <Formula> (436)
C20H17NO6

>  <MolWeight> (436)
367.35208

>  <Cat> (436)
S7071

>  <Name> (436)
(+)-Bicuculline

>  <Synonyms> (436)
D-Bicuculline

>  <Target> (436)
GABA Receptor

>  <Form> (436)
Free Base

>  <CAS> (436)
485-49-4

>  <URL> (436)
http://www.selleckchem.com/products/bicuculline.html

$$$$
Butein.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (437)
2360

>  <Formula> (437)
C15H12O5

>  <MolWeight> (437)
272.25278

>  <Cat> (437)
S8036

>  <Name> (437)
Butein

>  <Synonyms> (437)
N/A

>  <Target> (437)
EGFR

>  <Form> (437)
Free Base

>  <CAS> (437)
487-52-5

>  <URL> (437)
https://www.selleckchem.com/products/butein.html

$$$$
Embelin.cdx
csChFnd80/07312111582D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (438)
2371

>  <Formula> (438)
C17H26O4

>  <MolWeight> (438)
294.38594

>  <Cat> (438)
S7025

>  <Name> (438)
Embelin

>  <Synonyms> (438)
Embelic Acid

>  <Target> (438)
IAP

>  <Form> (438)
Free Base

>  <CAS> (438)
550-24-3

>  <URL> (438)
https://www.selleckchem.com/products/embelin.html

$$$$
Camptothecine.cdx
csChFnd80/07312111582D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (439)
2385

>  <Formula> (439)
C20H16N2O4

>  <MolWeight> (439)
348.35204

>  <Cat> (439)
S1288

>  <Name> (439)
Camptothecin

>  <Synonyms> (439)
N/A

>  <Target> (439)
Topoisomerase

>  <Form> (439)
Free Base

>  <CAS> (439)
2114454

>  <URL> (439)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Ellagic acid.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (440)
2391

>  <Formula> (440)
C14H6O8

>  <MolWeight> (440)
302.19264

>  <Cat> (440)
S1327

>  <Name> (440)
Ellagic acid

>  <Synonyms> (440)
N/A

>  <Target> (440)
Topoisomerases

>  <Form> (440)
Free Base

>  <CAS> (440)
476-66-4

>  <URL> (440)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (441)
2393

>  <Formula> (441)
C17H22BrNO3

>  <MolWeight> (441)
368.26548

>  <Cat> (441)
S1339

>  <Name> (441)
Galanthamine hydrobromide

>  <Synonyms> (441)
Reminyl

>  <Target> (441)
AChR
mAChRs

>  <Form> (441)
Hydrobromide

>  <CAS> (441)
19453

>  <URL> (441)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (442)
2418

>  <Formula> (442)
C9H13N3O5

>  <MolWeight> (442)
243.21662

>  <Cat> (442)
S1648

>  <Name> (442)
Cytarabine

>  <Synonyms> (442)
N/A 

>  <Target> (442)
Others

>  <Form> (442)
Free Base

>  <CAS> (442)
147-94-4

>  <URL> (442)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/07312111582D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671    5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 25 37  1  0  0  0  0
 29 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (443)
2421

>  <Formula> (443)
C40H56

>  <MolWeight> (443)
536.87264

>  <Cat> (443)
S1767

>  <Name> (443)
Beta Carotene

>  <Synonyms> (443)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (443)
Others

>  <Form> (443)
Free Base

>  <CAS> (443)
7235-40-7

>  <URL> (443)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
Rheochrysidin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (444)
2428

>  <Formula> (444)
C16H12O5

>  <MolWeight> (444)
284.26348

>  <Cat> (444)
S2395

>  <Name> (444)
Rheochrysidin (Physcione)

>  <Synonyms> (444)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (444)
Others

>  <Form> (444)
Free Base

>  <CAS> (444)
521-61-9

>  <URL> (444)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (445)
2434

>  <Formula> (445)
C15H18N2O

>  <MolWeight> (445)
242.31622

>  <Cat> (445)
S2251

>  <Name> (445)
(-)-Huperzine A (HupA)

>  <Synonyms> (445)
N/A

>  <Target> (445)
AChR & GluR

>  <Form> (445)
Free Base

>  <CAS> (445)
102518-79-6

>  <URL> (445)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 38 42  1  0  0  0  0
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M  END
>  <Mol_ID> (446)
2435

>  <Formula> (446)
C28H32O15

>  <MolWeight> (446)
608.54468

>  <Cat> (446)
S2292

>  <Name> (446)
Diosmin

>  <Synonyms> (446)
N/A

>  <Target> (446)
Others

>  <Form> (446)
Free Base

>  <CAS> (446)
520-27-4

>  <URL> (446)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (447)
2482

>  <Formula> (447)
C6H10NaO6

>  <MolWeight> (447)
201.12977

>  <Cat> (447)
S4245

>  <Name> (447)
Sodium ascorbate

>  <Synonyms> (447)
N/A

>  <Target> (447)
Vitamin

>  <Form> (447)
Sodium Salt

>  <CAS> (447)
134-03-2

>  <URL> (447)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
S4117.cdx
csChFnd80/07312111582D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (448)
2502

>  <Formula> (448)
C5H15N3O8P2

>  <MolWeight> (448)
307.135422

>  <Cat> (448)
S4117

>  <Name> (448)
Histamine Phosphate

>  <Synonyms> (448)
N/A

>  <Target> (448)
Histamine Receptor

>  <Form> (448)
Free Base

>  <CAS> (448)
51-74-1

>  <URL> (448)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
Oleuropein.cdx
csChFnd80/07312111582D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (449)
2531

>  <Formula> (449)
C25H32O13

>  <MolWeight> (449)
540.51378

>  <Cat> (449)
S7867

>  <Name> (449)
Oleuropein

>  <Synonyms> (449)
N/A

>  <Target> (449)
ROS

>  <Form> (449)
Free Base

>  <CAS> (449)
32619-42-4

>  <URL> (449)
http://www.selleckchem.com/products/oleuropein.html

$$$$
S5148 2-Methylenebutyrolactone.cdx
csChFnd80/07312111582D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (450)
2557

>  <Formula> (450)
C5H6O2

>  <MolWeight> (450)
98.09994

>  <Cat> (450)
S5148

>  <Name> (450)
2-Methylenebutyrolactone

>  <Synonyms> (450)
Tulipalin A, MBL, ¦Á-methylene-¦Ã-butyrolactone

>  <Target> (450)
Others

>  <Form> (450)
free base

>  <CAS> (450)
547-65-9

>  <URL> (450)
http://www.selleckchem.com/products/2-methylenebutyrolactone.html

$$$$

csChFnd80/07312111582D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (451)
2561

>  <Formula> (451)
R

>  <Cat> (451)
S5104

>  <Name> (451)
Tea polyphenol

>  <Synonyms> (451)
N/A

>  <Target> (451)
Others

>  <CAS> (451)
84650-60-2

>  <URL> (451)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (452)
2562

>  <Formula> (452)
C12H16O3

>  <MolWeight> (452)
208.25364

>  <Cat> (452)
S5120

>  <Name> (452)
Elemicin

>  <Synonyms> (452)
3,4,5-trimethoxyallylbenzene

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
487-11-6

>  <URL> (452)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5138 Citral.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (453)
2565

>  <Formula> (453)
C10H16O

>  <MolWeight> (453)
152.23344

>  <Cat> (453)
S5138

>  <Name> (453)
Citral

>  <Synonyms> (453)
Geranialdehyde

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
5392-40-5

>  <URL> (453)
http://www.selleckchem.com/products/citral.html

$$$$
S3965 Vanillyl Butyl Ether.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6881    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140    4.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (454)
2567

>  <Formula> (454)
C12H18O3

>  <MolWeight> (454)
210.26952

>  <Cat> (454)
S3965

>  <Name> (454)
Vanillyl Butyl Ether

>  <Synonyms> (454)
4-(Butoxymethyl)-2-methoxyphenol

>  <Target> (454)
Others

>  <CAS> (454)
82654-98-6

>  <URL> (454)
http://www.selleckchem.com/products/vanillyl-butyl-ether.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/07312111582D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (455)
2568

>  <Formula> (455)
C6H15ClN2O2

>  <MolWeight> (455)
182.6485

>  <Cat> (455)
S3953

>  <Name> (455)
L-Lysine hydrochloride

>  <Synonyms> (455)
N/A

>  <Target> (455)
Others

>  <Form> (455)
hydrochloride

>  <CAS> (455)
657-27-2

>  <URL> (455)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5103 lutein.cdx
csChFnd80/07312111582D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (456)
2570

>  <Formula> (456)
C40H56O2

>  <MolWeight> (456)
568.87144

>  <Cat> (456)
S5103

>  <Name> (456)
lutein

>  <Synonyms> (456)
Xanthophyll, Xantofyl

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
127-40-2

>  <URL> (456)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (457)
2571

>  <Formula> (457)
C11H16O2

>  <MolWeight> (457)
180.24354

>  <Cat> (457)
S5119

>  <Name> (457)
Olivetol

>  <Synonyms> (457)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (457)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (457)
free base

>  <CAS> (457)
500-66-3

>  <URL> (457)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (458)
2574

>  <Formula> (458)
C9H8O

>  <MolWeight> (458)
132.15922

>  <Cat> (458)
S3763

>  <Name> (458)
Cinnamaldehyde

>  <Synonyms> (458)
N/A

>  <Target> (458)
TRPA1

>  <Form> (458)
free base

>  <CAS> (458)
14371-10-9

>  <URL> (458)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (459)
2575

>  <Formula> (459)
C9H10O2

>  <MolWeight> (459)
150.1745

>  <Cat> (459)
S5173

>  <Name> (459)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (459)
N/A

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
6921-64-8

>  <URL> (459)
http://www.selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (460)
2576

>  <Formula> (460)
C19H21NO2

>  <MolWeight> (460)
295.37554

>  <Cat> (460)
S3821

>  <Name> (460)
Nuciferine

>  <Synonyms> (460)
Sanjoinine E, (-)-Nuciferine, VLT 049|

>  <Target> (460)
Others

>  <Form> (460)
free base

>  <CAS> (460)
475-83-2

>  <URL> (460)
http://www.selleckchem.com/products/nuciferine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/07312111582D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 46  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (461)
2579

>  <Formula> (461)
C54H83NaO23

>  <MolWeight> (461)
1123.21279

>  <Cat> (461)
S3770

>  <Name> (461)
Sodium Aescinate

>  <Synonyms> (461)
Escin sodium salt

>  <Target> (461)
Others

>  <Form> (461)
sodium salt

>  <CAS> (461)
20977-05-3

>  <URL> (461)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (462)
2582

>  <Formula> (462)
C10H12O

>  <MolWeight> (462)
148.20168

>  <Cat> (462)
S3779

>  <Name> (462)
cis-Anethole

>  <Synonyms> (462)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
104-46-1

>  <URL> (462)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (463)
2585

>  <Formula> (463)
C10H16O

>  <MolWeight> (463)
152.23344

>  <Cat> (463)
S3853

>  <Name> (463)
Perillyl alcohol

>  <Synonyms> (463)
Perilla alcohol, Isocarveol

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
536-59-4

>  <URL> (463)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/07312111582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (464)
2586

>  <Formula> (464)
C6H10OS2

>  <MolWeight> (464)
162.273

>  <Cat> (464)
S3860

>  <Name> (464)
Allicin

>  <Synonyms> (464)
diallyl thiosulfinate

>  <Target> (464)
Others

>  <Form> (464)
free base

>  <CAS> (464)
539-86-6

>  <URL> (464)
http://www.selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/07312111582D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (465)
2587

>  <Formula> (465)
C16H30O

>  <MolWeight> (465)
238.4088

>  <Cat> (465)
S3871

>  <Name> (465)
Muscone

>  <Synonyms> (465)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (465)
Immunology & Inflammation

>  <Form> (465)
free base

>  <CAS> (465)
541-91-3

>  <URL> (465)
http://www.selleckchem.com/products/muscone.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (466)
2588

>  <Formula> (466)
C11H22O

>  <MolWeight> (466)
170.29178

>  <Cat> (466)
S3762

>  <Name> (466)
Methylnonylketone

>  <Synonyms> (466)
2-Undecanone, IBI-246

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <CAS> (466)
112-12-9

>  <URL> (466)
http://www.selleckchem.com/products/methylnonylketone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/07312111582D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (467)
2589

>  <Formula> (467)
C30H26O13

>  <MolWeight> (467)
594.51964

>  <Cat> (467)
S5105

>  <Name> (467)
Proanthocyanidins

>  <Synonyms> (467)
condensed tannins

>  <Target> (467)
others

>  <Form> (467)
free base

>  <CAS> (467)
20347-71-1

>  <URL> (467)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (468)
2590

>  <Formula> (468)
C12H20O2

>  <MolWeight> (468)
196.286

>  <Cat> (468)
S3893

>  <Name> (468)
Bornyl acetate

>  <Synonyms> (468)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (468)
Immunology & Inflammation

>  <Form> (468)
free base

>  <CAS> (468)
76-49-3

>  <URL> (468)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3891 Vincamine.cdx
csChFnd80/07312111582D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (469)
2592

>  <Formula> (469)
C21H26N2O3

>  <MolWeight> (469)
354.44274

>  <Cat> (469)
S3891

>  <Name> (469)
Vincamine

>  <Synonyms> (469)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (469)
Others

>  <Form> (469)
free base

>  <CAS> (469)
1617-90-9

>  <URL> (469)
http://www.selleckchem.com/products/vincamine.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/07312111582D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (470)
2594

>  <Formula> (470)
C14H27NaO5S

>  <MolWeight> (470)
330.41595

>  <Cat> (470)
S3801

>  <Name> (470)
Sodium Houttuyfonate

>  <Synonyms> (470)
N/A

>  <Target> (470)
Antifection

>  <Form> (470)
sodium salt

>  <CAS> (470)
1847-58-1

>  <URL> (470)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/07312111582D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (471)
2595

>  <Formula> (471)
C18H24O

>  <MolWeight> (471)
256.38256

>  <Cat> (471)
S3813

>  <Name> (471)
Bakuchiol

>  <Synonyms> (471)
(S)-(+)-Bakuchiol

>  <Target> (471)
Immunology & Inflammation related

>  <Form> (471)
free base

>  <CAS> (471)
10309-37-2

>  <URL> (471)
http://www.selleckchem.com/products/bakuchiol.html

$$$$

csChFnd80/07312111582D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5193    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (472)
2625

>  <Formula> (472)
C18H19Na2O8P

>  <MolWeight> (472)
440.291961

>  <Cat> (472)
S7204

>  <Name> (472)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (472)
N/A

>  <Target> (472)
Microtubule Associated

>  <Form> (472)
Disodium salt

>  <CAS> (472)
168555-66-6

>  <URL> (472)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
pentoxifylline.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (473)
2693

>  <Formula> (473)
C13H18N4O3

>  <MolWeight> (473)
278.30702

>  <Cat> (473)
S4345

>  <Name> (473)
pentoxifylline

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
Free Base

>  <CAS> (473)
1677687

>  <URL> (473)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (474)
2738

>  <Formula> (474)
C17H16O4

>  <MolWeight> (474)
284.30654

>  <Cat> (474)
S7414

>  <Name> (474)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (474)
CAPE, Phenylethyl Caffeate

>  <Target> (474)
NF-¦ÊB

>  <Form> (474)
Free Base

>  <CAS> (474)
104594-70-9

>  <URL> (474)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/07312111582D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (475)
2881

>  <Formula> (475)
C15H22N2O3

>  <MolWeight> (475)
278.34678

>  <Cat> (475)
S7595

>  <Name> (475)
Santacruzamate A (CAY10683)

>  <Synonyms> (475)
N/A

>  <Target> (475)
HDAC

>  <Form> (475)
Free Base

>  <CAS> (475)
1477949-42-0

>  <URL> (475)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
Anacardic Acid.cdx
csChFnd80/07312111582D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (476)
2899

>  <Formula> (476)
C22H36O3

>  <MolWeight> (476)
348.51944

>  <Cat> (476)
S7582

>  <Name> (476)
Anacardic Acid

>  <Synonyms> (476)
6-pentadecylsalicylic Acid

>  <Target> (476)
Histone Acetyltransferase

>  <Form> (476)
Free Base

>  <CAS> (476)
16611-84-0

>  <URL> (476)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/07312111582D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
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 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
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 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (477)
2949

>  <Formula> (477)
C22H22O8

>  <MolWeight> (477)
414.40528

>  <Cat> (477)
S7668

>  <Name> (477)
Picropodophyllin (PPP)

>  <Synonyms> (477)
AXL1717

>  <Target> (477)
IGF-1R

>  <Form> (477)
Free Base

>  <CAS> (477)
477-47-4

>  <URL> (477)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Piperlongumine.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (478)
2954

>  <Formula> (478)
C17H19NO5

>  <MolWeight> (478)
317.33646

>  <Cat> (478)
S7551

>  <Name> (478)
Piperlongumine

>  <Synonyms> (478)
PPLGM

>  <Target> (478)
ROS,CRM

>  <Form> (478)
Free Base

>  <CAS> (478)
20069-09-4

>  <URL> (478)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/07312111582D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    7.9090   11.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6604    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 51  1  0  0  0  0
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 61 55  1  0  0  0  0
M  END
>  <Mol_ID> (479)
3001

>  <Formula> (479)
C43H59NO17

>  <MolWeight> (479)
861.92506

>  <Cat> (479)
S7787

>  <Name> (479)
Docetaxel Trihydrate

>  <Synonyms> (479)
RP56976 (NSC 628503) Trihydrate

>  <Target> (479)
Microtubule Associated

>  <Form> (479)
Trihydrate

>  <CAS> (479)
148408-66-6

>  <URL> (479)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Combretastatin A4.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6752    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0084    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (480)
3018

>  <Formula> (480)
C18H20O5

>  <MolWeight> (480)
316.3484

>  <Cat> (480)
S7783

>  <Name> (480)
Combretastatin A4

>  <Synonyms> (480)
N/A

>  <Target> (480)
Microtubule Associated

>  <Form> (480)
Free Base

>  <CAS> (480)
117048-59-6

>  <URL> (480)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
Licochalcone A.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (481)
3059

>  <Formula> (481)
C21H22O4

>  <MolWeight> (481)
338.39698

>  <Cat> (481)
S7828

>  <Name> (481)
Licochalcone A

>  <Synonyms> (481)
N/A

>  <Target> (481)
Estrogen/progestogen Receptor

>  <Form> (481)
Free Base

>  <CAS> (481)
58749-22-7

>  <URL> (481)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/07312111582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (482)
3208

>  <Formula> (482)
C14H12O2

>  <MolWeight> (482)
212.24388

>  <Cat> (482)
S4599

>  <Name> (482)
Benzyl benzoate

>  <Synonyms> (482)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <CAS> (482)
120-51-4

>  <URL> (482)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/07312111582D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (483)
3216

>  <Formula> (483)
C19H19N7O6

>  <MolWeight> (483)
441.39746

>  <Cat> (483)
S4605

>  <Name> (483)
Folic acid

>  <Synonyms> (483)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (483)
Vitamin

>  <Form> (483)
Free Base

>  <CAS> (483)
59-30-3

>  <URL> (483)
http://www.selleckchem.com/products/folic-acid.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07312111582D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (484)
3232

>  <Formula> (484)
C29H50O2

>  <MolWeight> (484)
430.7061

>  <Cat> (484)
S4686

>  <Name> (484)
Vitamin E

>  <Synonyms> (484)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (484)
COX,VEGFR

>  <Form> (484)
Free Base

>  <CAS> (484)
21590

>  <URL> (484)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (485)
3237

>  <Formula> (485)
C15H10O4

>  <MolWeight> (485)
254.2375

>  <Cat> (485)
S8319

>  <Name> (485)
7,8-Dihydroxyflavone

>  <Synonyms> (485)
7,8-DHF

>  <Target> (485)
Trk receptor

>  <Form> (485)
Free Base

>  <CAS> (485)
38183-03-8

>  <URL> (485)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (486)
3246

>  <Formula> (486)
C10H12O2

>  <MolWeight> (486)
164.20108

>  <Cat> (486)
S4706

>  <Name> (486)
Eugenol

>  <Synonyms> (486)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
97-53-0

>  <URL> (486)
http://www.selleckchem.com/products/eugenol.html

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1192    2.7611    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1192    1.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8709    1.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0349    1.9088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709    2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    2.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    2.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    4.6041    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0160    3.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1352    2.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8868    2.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0509    3.7519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8868    4.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    3.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    5.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    3.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13  8  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (487)
3262

>  <Formula> (487)
C12H22O11

>  <MolWeight> (487)
342.29648

>  <Cat> (487)
S4704

>  <Name> (487)
D-(+)-Cellobiose

>  <Synonyms> (487)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (487)
Others

>  <Form> (487)
Free Base

>  <CAS> (487)
528-50-7

>  <URL> (487)
http://www.selleckchem.com/products/d-cellobiose.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (488)
3263

>  <Formula> (488)
C5H8NNaO4

>  <MolWeight> (488)
169.11109

>  <Cat> (488)
S4721

>  <Name> (488)
L-Glutamic acid monosodium salt

>  <Synonyms> (488)
Monosodium glutamate|MSG

>  <Target> (488)
Others

>  <Form> (488)
sodium salt

>  <CAS> (488)
142-47-2

>  <URL> (488)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
Deguelin.cdx
csChFnd80/07312111582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (489)
3285

>  <Formula> (489)
C23H22O6

>  <MolWeight> (489)
394.41718

>  <Cat> (489)
S8132

>  <Name> (489)
Deguelin

>  <Synonyms> (489)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (489)
Akt

>  <Form> (489)
Free Base

>  <CAS> (489)
522-17-8

>  <URL> (489)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/07312111582D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (490)
3288

>  <Formula> (490)
C9H19NO7

>  <MolWeight> (490)
253.24966

>  <Cat> (490)
S4703

>  <Name> (490)
Choline bitartrate

>  <Synonyms> (490)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (490)
Others

>  <Form> (490)
tartrate

>  <CAS> (490)
87-67-2

>  <URL> (490)
http://www.selleckchem.com/products/choline-bitartrate.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (491)
3291

>  <Formula> (491)
C15H14O6

>  <MolWeight> (491)
290.26806

>  <Cat> (491)
S3974

>  <Name> (491)
(+)-Catechin hydrate

>  <Synonyms> (491)
N/A

>  <Target> (491)
Others

>  <Form> (491)
hydrate 

>  <CAS> (491)
225937-10-0

>  <URL> (491)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Alantolactone.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (492)
3298

>  <Formula> (492)
C15H20O2

>  <MolWeight> (492)
232.3181

>  <Cat> (492)
S8318

>  <Name> (492)
Alantolactone

>  <Synonyms> (492)
helenin, helenine, Eupatal

>  <Target> (492)
Others

>  <Form> (492)
Free Base

>  <CAS> (492)
546-43-0

>  <URL> (492)
http://www.selleckchem.com/products/alantolactone.html

$$$$

csChFnd80/07312111582D

 54 58  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    7.6997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3366    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987    7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    8.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9118    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   10.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243   11.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118   12.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995   11.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   13.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   12.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3 53  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 52  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  1  0  0  0
 13 14  1  0  0  0  0
 13 40  1  6  0  0  0
 14 15  1  1  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  6  0  0  0
 33 34  1  0  0  0  0
 33 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 37  1  6  0  0  0
 35 36  1  6  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 51  1  6  0  0  0
 45 46  1  0  0  0  0
 45 50  1  1  0  0  0
 46 47  1  0  0  0  0
 46 49  1  6  0  0  0
 47 48  1  6  0  0  0
M  END
>  <Mol_ID> (493)
3313

>  <Formula> (493)
C35H46O19

>  <MolWeight> (493)
770.72834

>  <Cat> (493)
S1074

>  <Name> (493)
Poliumoside

>  <Synonyms> (493)
N/A

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <CAS> (493)
94079-81-9

>  <URL> (493)
http://www.selleck.cn/products/poliumoside.html

$$$$
S4741 Danshensu.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (494)
3352

>  <Formula> (494)
C9H10O5

>  <MolWeight> (494)
198.1727

>  <Cat> (494)
S4741

>  <Name> (494)
Danshensu

>  <Synonyms> (494)
Salvianic acid A

>  <Target> (494)
P450

>  <Form> (494)
Free Base

>  <CAS> (494)
76822-21-4

>  <URL> (494)
http://www.selleckchem.com/products/danshensu.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 11  3  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (495)
3390

>  <Formula> (495)
C15H18O2

>  <MolWeight> (495)
230.30222

>  <Cat> (495)
S8291

>  <Name> (495)
Atractylenolide I

>  <Synonyms> (495)
N/A

>  <Target> (495)
Immunology & Inflammation related

>  <Form> (495)
Free Base

>  <CAS> (495)
73069-13-3
73069-13-3

>  <URL> (495)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (496)
3487

>  <Formula> (496)
C8H10O

>  <MolWeight> (496)
122.1644

>  <Cat> (496)
S3703

>  <Name> (496)
Phenethyl alcohol

>  <Synonyms> (496)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
22258

>  <URL> (496)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/07312111582D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    8.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8540    6.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    9.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    7.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    6.7561    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  1  0  0  0
 12 18  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
  2 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  4 32  1  6  0  0  0
A   33
n
M  END
>  <Mol_ID> (497)
3497

>  <Formula> (497)
C16H27NO14RS

>  <MolWeight> (497)
489.44888

>  <Cat> (497)
S2416

>  <Name> (497)
Chondroitin sulfate

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
sulfate

>  <CAS> (497)
9007-28-7

>  <URL> (497)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
S3614 Lupeol.cdx
csChFnd80/07312111582D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (498)
3521

>  <Formula> (498)
C30H50O

>  <MolWeight> (498)
426.7174

>  <Cat> (498)
S3614

>  <Name> (498)
Lupeol

>  <Synonyms> (498)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (498)
Others

>  <Form> (498)
free base

>  <CAS> (498)
545-47-1

>  <URL> (498)
http://www.selleckchem.com/products/lupeol.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/07312111582D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    8.4623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (499)
3529

>  <Formula> (499)
C6H18O24P6

>  <MolWeight> (499)
660.035286

>  <Cat> (499)
S3793

>  <Name> (499)
Phytic acid

>  <Synonyms> (499)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
83-86-3

>  <URL> (499)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3806 Angelic anhydride.cdx
csChFnd80/07312111582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (500)
3532

>  <Formula> (500)
C10H14O3

>  <MolWeight> (500)
182.21636

>  <Cat> (500)
S3806

>  <Name> (500)
Angelic anhydride

>  <Synonyms> (500)
2-Methylisocrotonic Anhydride, (Z)-2-Methylbut-2-enoic anhydride

>  <Target> (500)
Others

>  <Form> (500)
free base

>  <CAS> (500)
94487-74-8

>  <URL> (500)
http://www.selleckchem.com/products/angelic-anhydride.html

$$$$
S3681.cdx
csChFnd80/07312111582D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (501)
3533

>  <Formula> (501)
C31H52O3

>  <MolWeight> (501)
472.74278

>  <Cat> (501)
S3681

>  <Name> (501)
Vitamin E Acetate

>  <Synonyms> (501)
Tocopherol acetate

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
58-95-7

>  <URL> (501)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/07312111582D

 11  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.3690    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (502)
3535

>  <Formula> (502)
C6H14ClNO2S

>  <MolWeight> (502)
199.69886

>  <Cat> (502)
S4811

>  <Name> (502)
VitaMin U

>  <Synonyms> (502)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (502)
Others

>  <Form> (502)
chloride

>  <CAS> (502)
582174

>  <URL> (502)
http://www.selleckchem.com/products/vitamin-u.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (503)
3539

>  <Formula> (503)
C7H14N2O3

>  <MolWeight> (503)
174.19766

>  <Cat> (503)
S3852

>  <Name> (503)
L-Theanine

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
3081-61-6

>  <URL> (503)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5143 Citropten.cdx
csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (504)
3540

>  <Formula> (504)
C11H10O4

>  <MolWeight> (504)
206.1947

>  <Cat> (504)
S5143

>  <Name> (504)
Citropten

>  <Synonyms> (504)
 5,7-Dimethoxycoumarin, Citroptene, Limettin, Limetin

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
487-06-9

>  <URL> (504)
http://www.selleckchem.com/products/citropten.html

$$$$
S5144 Neferine.cdx
csChFnd80/07312111582D

 46 51  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
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 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
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 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (505)
3541

>  <Formula> (505)
C38H44N2O6

>  <MolWeight> (505)
624.76576

>  <Cat> (505)
S5144

>  <Name> (505)
Neferine

>  <Synonyms> (505)
(R)-1,2-Dimethoxyaporphine

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
2292-16-2

>  <URL> (505)
http://www.selleckchem.com/products/neferine.html

$$$$
S5142 D-(+)-Melezitose.cdx
csChFnd80/07312111582D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0660    7.0450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1708    6.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8427    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    8.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    7.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6403    7.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8293    8.3633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4719    3.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6730    6.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4214    6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5960    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    3.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4616    9.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2231    7.1174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    5.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  9  5  1  6  0  0  0
  6 10  1  1  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 21 26  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (506)
3542

>  <Formula> (506)
C18H32O16

>  <MolWeight> (506)
504.43708

>  <Cat> (506)
S5142

>  <Name> (506)
D-(+)-Melezitose

>  <Synonyms> (506)
D-Melezitose, (+)-Melezitose, D-melicitose, (+)-melicitose, melicitose

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
597-12-6

>  <URL> (506)
http://www.selleckchem.com/products/d-melezitose.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/07312111582D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    6.5566   10.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072   11.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175   10.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   12.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   12.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731   10.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789    9.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    8.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5057    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8069    7.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7896    8.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9465    5.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    4.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9004    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 19  2  0  0  0  0
  3 24  2  0  0  0  0
 24 21  1  0  0  0  0
 11 26  1  0  0  0  0
 25 10  1  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 23 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <Mol_ID> (507)
3543

>  <Formula> (507)
C34H34N4O4

>  <MolWeight> (507)
562.65816

>  <Cat> (507)
S5145

>  <Name> (507)
Protoporphyrin IX

>  <Synonyms> (507)
PPIX

>  <Target> (507)
Others

>  <Form> (507)
free base

>  <CAS> (507)
553-12-8

>  <URL> (507)
http://www.selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5157 Thymol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (508)
3545

>  <Formula> (508)
C10H14O

>  <MolWeight> (508)
150.21756

>  <Cat> (508)
S5157

>  <Name> (508)
Thymol

>  <Synonyms> (508)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
89-83-8

>  <URL> (508)
http://www.selleckchem.com/products/thymol.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (509)
3546

>  <Formula> (509)
C14H8O4

>  <MolWeight> (509)
240.21092

>  <Cat> (509)
S5169

>  <Name> (509)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (509)
Anthraflavic acid, Anthraflavin

>  <Target> (509)
Others

>  <Form> (509)
free base

>  <CAS> (509)
84-60-6

>  <URL> (509)
http://www.selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (510)
3555

>  <Formula> (510)
C6H11NO2S

>  <MolWeight> (510)
161.22204

>  <Cat> (510)
S4791

>  <Name> (510)
S-allyl-L-cysteine

>  <Synonyms> (510)
S-Allylcysteine

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
21593-77-1

>  <URL> (510)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (511)
3560

>  <Formula> (511)
C4H9NO2S

>  <MolWeight> (511)
135.18476

>  <Cat> (511)
S4786

>  <Name> (511)
S-Methyl-L-cysteine

>  <Synonyms> (511)
 S-Methylcysteine

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
1187-84-4

>  <URL> (511)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S4788 L-¦Á-Phosphatidylcholine.cdx
csChFnd80/07312111582D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1426    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    7.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    5.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8426    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    5.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    4.7178    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6870    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0870    4.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870    6.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0426    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    0.0000    0.0000 L   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
A   13
R
A   22
R'
A   23
R,R' = fatty acid residues
M  END
>  <Mol_ID> (512)
3561

>  <Formula> (512)
C10H18LNO8PR2

>  <MolWeight> (512)
311.225581

>  <Cat> (512)
S4788

>  <Name> (512)
L-¦Á-Phosphatidylcholine

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <CAS> (512)
8002-43-5

>  <URL> (512)
http://www.selleckchem.com/products/l-alpha-phosphatidylcholine.html

$$$$
S5167 Benzyl cinnamate.cdx
csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4630    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    2.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    4.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (513)
3565

>  <Formula> (513)
C16H14O2

>  <MolWeight> (513)
238.28116

>  <Cat> (513)
S5167

>  <Name> (513)
Benzyl cinnamate

>  <Synonyms> (513)
Cinnamein, Benzylcinnamoate, Benzyl 3-phenylpropenoate, Cinnamic acid benzyl ester

>  <Target> (513)
Others

>  <Form> (513)
free base

>  <CAS> (513)
103-41-3

>  <URL> (513)
http://www.selleckchem.com/products/benzyl-cinnamate.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (514)
3569

>  <Formula> (514)
C6H6O4

>  <MolWeight> (514)
142.10944

>  <Cat> (514)
S5174

>  <Name> (514)
Kojic acid

>  <Synonyms> (514)
N/A

>  <Target> (514)
Tyrosinase

>  <Form> (514)
free base

>  <CAS> (514)
501-30-4

>  <URL> (514)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279    2.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    5.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (515)
3570

>  <Formula> (515)
C16H28O

>  <MolWeight> (515)
236.39292

>  <Cat> (515)
S5175

>  <Name> (515)
(-)-Ambroxide

>  <Synonyms> (515)
N/A

>  <Target> (515)
Others

>  <Form> (515)
free base

>  <CAS> (515)
6790-58-5

>  <URL> (515)
http://www.selleckchem.com/products/ambroxide.html

$$$$
S5110 Safflower Yellow.cdx
csChFnd80/07312111582D

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.8820    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4164    9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8820    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    8.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930    6.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.3041    8.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0930   10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3041    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3801    9.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5726    1.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
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 18 24  1  0  0  0  0
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 49 55  1  0  0  0  0
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 58 61  2  0  0  0  0
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 21 16  2  0  0  0  0
 10  5  2  0  0  0  0
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 11  5  1  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  0  0  0  0
  6 18  1  0  0  0  0
 12 63  1  0  0  0  0
 10 64  1  0  0  0  0
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 28 66  1  1  0  0  0
 18 67  1  6  0  0  0
M  END
>  <Mol_ID> (516)
3572

>  <Formula> (516)
C43H42O22

>  <MolWeight> (516)
910.78038

>  <Cat> (516)
S5110

>  <Name> (516)
Safflower Yellow

>  <Synonyms> (516)
Safflor Yellow

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
36338-96-2

>  <URL> (516)
http://www.selleckchem.com/products/safflower-yellow.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/07312111582D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
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  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
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 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (517)
3573

>  <Formula> (517)
C22H20N2O4

>  <MolWeight> (517)
376.4052

>  <Cat> (517)
S5111

>  <Name> (517)
7-Ethylcamptothecin

>  <Synonyms> (517)
N/A

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
78287-27-1

>  <URL> (517)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5112 alpha-Arbutin.cdx
csChFnd80/07312111582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8473    3.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6593    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  2  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6 13  1  1  0  0  0
 10  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 18 12  1  0  0  0  0
 17 12  2  0  0  0  0
 19 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
>  <Mol_ID> (518)
3574

>  <Formula> (518)
C12H16O7

>  <MolWeight> (518)
272.25124

>  <Cat> (518)
S5112

>  <Name> (518)
alpha-Arbutin

>  <Synonyms> (518)
alpha-Arbutoside, 4-hydroxyphenyl-D-lucopyranoside

>  <Target> (518)
Others

>  <Form> (518)
free base

>  <CAS> (518)
84380-01-8

>  <URL> (518)
http://www.selleckchem.com/products/alpha-arbutin.html

$$$$
S5114 Hydroquinine.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9346    4.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (519)
3575

>  <Formula> (519)
C20H26N2O2

>  <MolWeight> (519)
326.43264

>  <Cat> (519)
S5114

>  <Name> (519)
Hydroquinine

>  <Synonyms> (519)
Dihydroquinine

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <CAS> (519)
522-66-7

>  <URL> (519)
http://www.selleckchem.com/products/hydroquinine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (520)
3580

>  <Formula> (520)
C10H12O5

>  <MolWeight> (520)
212.19928

>  <Cat> (520)
S5113

>  <Name> (520)
Propyl gallate

>  <Synonyms> (520)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (520)
Others

>  <Form> (520)
free base

>  <CAS> (520)
121-79-9

>  <URL> (520)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5160 4-Methoxysalicylic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (521)
3581

>  <Formula> (521)
C8H8O4

>  <MolWeight> (521)
168.14672

>  <Cat> (521)
S5160

>  <Name> (521)
4-Methoxysalicylic acid

>  <Synonyms> (521)
2-Hydroxy-p-anisic Acid

>  <Target> (521)
Others

>  <Form> (521)
free base

>  <CAS> (521)
2237-36-7

>  <URL> (521)
http://www.selleckchem.com/products/4-methoxysalicylic-acid.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (522)
3582

>  <Formula> (522)
C8H8O4

>  <MolWeight> (522)
168.14672

>  <Cat> (522)
S5162

>  <Name> (522)
Isovanillic acid

>  <Synonyms> (522)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
645-08-9

>  <URL> (522)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5165 Solvent Red 23.cdx
csChFnd80/07312111582D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (523)
3584

>  <Formula> (523)
C22H16N4O

>  <MolWeight> (523)
352.38864

>  <Cat> (523)
S5165

>  <Name> (523)
Solvent Red 23

>  <Synonyms> (523)
Cerasin Red, Sudan III, Sudan Red III, Fettscharlach

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
85-86-9

>  <URL> (523)
http://www.selleckchem.com/products/solvent-red-23.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (524)
3585

>  <Formula> (524)
C8H6N2O2

>  <MolWeight> (524)
162.14544

>  <Cat> (524)
S5166

>  <Name> (524)
Benzoyleneurea

>  <Synonyms> (524)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (524)
Others

>  <Form> (524)
free base

>  <CAS> (524)
86-96-4

>  <URL> (524)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (525)
3586

>  <Formula> (525)
C20H30O2

>  <MolWeight> (525)
302.451

>  <Cat> (525)
S5122

>  <Name> (525)
Abietic Acid

>  <Synonyms> (525)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (525)
PPAR¦Ã,5-lipoxygenase

>  <Form> (525)
free base

>  <CAS> (525)
514-10-3

>  <URL> (525)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S5135 Hydroferulic acid.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6383    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (526)
3590

>  <Formula> (526)
C10H12O4

>  <MolWeight> (526)
196.19988

>  <Cat> (526)
S5135

>  <Name> (526)
Hydroferulic acid

>  <Synonyms> (526)
Dihydroferulic acid, Dihydroconiferylic acid

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
1135-23-5

>  <URL> (526)
http://www.selleckchem.com/products/hydroferulic-acid.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
3620

>  <Formula> (527)
C10H12O

>  <MolWeight> (527)
148.20168

>  <Cat> (527)
S5089

>  <Name> (527)
4-Isopropylbenzaldehyde

>  <Synonyms> (527)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
122-03-2

>  <URL> (527)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (528)
3621

>  <Formula> (528)
C10H14O

>  <MolWeight> (528)
150.21756

>  <Cat> (528)
S5090

>  <Name> (528)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (528)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (528)
Others

>  <Form> (528)
free base

>  <CAS> (528)
536-60-7

>  <URL> (528)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (529)
3622

>  <Formula> (529)
C12H20O2

>  <MolWeight> (529)
196.286

>  <Cat> (529)
S5091

>  <Name> (529)
Geranyl acetate

>  <Synonyms> (529)
Geraniol acetate, Geranyl ethanoate

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
105-87-3

>  <URL> (529)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5045 Nomilin.cdx
csChFnd80/07312111582D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1413    5.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3566    3.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    5.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7147    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    6.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    8.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
  4  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (530)
3641

>  <Formula> (530)
C28H34O9

>  <MolWeight> (530)
514.56416

>  <Cat> (530)
S5045

>  <Name> (530)
Nomilin

>  <Synonyms> (530)
N/A

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
1063-77-0

>  <URL> (530)
http://selleckchem.com/products/nomilin.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/07312111582D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (531)
3657

>  <Formula> (531)
C19H14ClNO4

>  <MolWeight> (531)
355.77176

>  <Cat> (531)
S5249

>  <Name> (531)
Coptisine chloride

>  <Synonyms> (531)
Q-100696, NSC-119754

>  <Target> (531)
Others

>  <Form> (531)
chloride 

>  <CAS> (531)
6020-18-4

>  <URL> (531)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S4862 Squalene.cdx
csChFnd80/07312111582D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (532)
3667

>  <Formula> (532)
C30H50

>  <MolWeight> (532)
410.718

>  <Cat> (532)
S4862

>  <Name> (532)
Squalene

>  <Synonyms> (532)
Spinacene, Supraene, trans-Squalene

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
 111-02-4

>  <URL> (532)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/07312111582D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (533)
3668

>  <Formula> (533)
C15H26O

>  <MolWeight> (533)
222.36634

>  <Cat> (533)
S4941

>  <Name> (533)
Farnesol

>  <Synonyms> (533)
N/A

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
4602-84-0

>  <URL> (533)
http://selleckchem.com/products/farnesol.html

$$$$
S4949 Nonanoic acid.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (534)
3669

>  <Formula> (534)
C9H18O2

>  <MolWeight> (534)
158.23802

>  <Cat> (534)
s4949

>  <Name> (534)
Nonanoic acid

>  <Synonyms> (534)
pelargonic acid, Nonoic acid

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
112-05-0

>  <URL> (534)
http://selleckchem.com/products/nonanoic-acid.html

$$$$
S4957 Linalool.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (535)
3670

>  <Formula> (535)
C10H18O

>  <MolWeight> (535)
154.24932

>  <Cat> (535)
S4957

>  <Name> (535)
Linalool

>  <Synonyms> (535)
Phantol

>  <Target> (535)
NMDAR

>  <Form> (535)
free base

>  <CAS> (535)
78-70-6

>  <URL> (535)
http://selleckchem.com/products/linalool.html

$$$$
S4960 Jasmone.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (536)
3671

>  <Formula> (536)
C11H16O

>  <MolWeight> (536)
164.24414

>  <Cat> (536)
S4960

>  <Name> (536)
Jasmone

>  <Synonyms> (536)
N/A

>  <Target> (536)
Others

>  <CAS> (536)
488-10-8

>  <URL> (536)
http://selleckchem.com/products/jasmone.html

$$$$
S4970 Nerol.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (537)
3672

>  <Formula> (537)
C10H18O

>  <MolWeight> (537)
154.24932

>  <Cat> (537)
S4970

>  <Name> (537)
Nerol

>  <Synonyms> (537)
Cis-Geraniol, Neryl alcohol

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
106-25-2

>  <URL> (537)
http://selleckchem.com/products/nerol.html

$$$$
S5123 Dihydrocholesterol.cdx
csChFnd80/07312111582D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2663    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    2.8129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2663    4.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5766    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766    5.3252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8442    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0394    6.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    1.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    7.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3112    5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6755    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5771    5.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1023    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9653    5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766    5.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 28  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 33  1  6  0  0  0
M  END
>  <Mol_ID> (538)
3673

>  <Formula> (538)
C27H48O

>  <MolWeight> (538)
388.66942

>  <Cat> (538)
S5123

>  <Name> (538)
Dihydrocholesterol

>  <Synonyms> (538)
Beta-Cholestanol, Zymostanol, 5alpha-Cholestanol

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
80-97-7

>  <URL> (538)
http://selleckchem.com/products/dihydrocholesterol.html

$$$$
S5082VitaminK2.cdx
csChFnd80/07312111582D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (539)
3701

>  <Formula> (539)
C31H40O2

>  <MolWeight> (539)
444.6481

>  <Cat> (539)
S5082

>  <Name> (539)
 Vitamin K2

>  <Synonyms> (539)
menaquinone

>  <Target> (539)
Vitamin

>  <Form> (539)
free base

>  <CAS> (539)
863-61-6

>  <URL> (539)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (540)
3708

>  <Formula> (540)
C12H10ClN3O

>  <MolWeight> (540)
247.6803

>  <Cat> (540)
S5306

>  <Name> (540)
 Forchlorfenuron

>  <Synonyms> (540)
N/A

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
68157-60-8

>  <URL> (540)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/07312111582D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6979    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5999    7.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    7.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3186    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 32  1  0  0  0  0
 27 29  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (541)
3714

>  <Formula> (541)
C30H32O9

>  <MolWeight> (541)
536.56968

>  <Cat> (541)
S3880

>  <Name> (541)
Schisantherin A

>  <Synonyms> (541)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (541)
OX Receptor

>  <Form> (541)
free base

>  <CAS> (541)
58546-56-8

>  <URL> (541)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5225 Boldenone.cdx
csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.1135    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8924    2.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3307    2.7938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1135    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8924    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7730    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    4.8726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3110    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    3.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 14 19  1  1  0  0  0
 14 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (542)
3727

>  <Formula> (542)
C19H26O2

>  <MolWeight> (542)
286.40854

>  <Cat> (542)
S5225

>  <Name> (542)
Boldenone

>  <Synonyms> (542)
Dehydrotestosterone

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
846-48-0

>  <URL> (542)
http://selleckchem.com/products/boldenone.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
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  5  9  2  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (543)
3728

>  <Formula> (543)
C9H14N4O3

>  <MolWeight> (543)
226.23246

>  <Cat> (543)
S5226

>  <Name> (543)
L-carnosine

>  <Synonyms> (543)
Karnozin

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <CAS> (543)
305-84-0

>  <URL> (543)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5269 J147.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (544)
3733

>  <Formula> (544)
C18H17F3N2O2

>  <MolWeight> (544)
350.3349896

>  <Cat> (544)
S5269

>  <Name> (544)
J147

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
1146963-51-0

>  <URL> (544)
http://selleckchem.com/products/j147.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/07312111582D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (545)
3750

>  <Formula> (545)
C26H26N4O4S

>  <MolWeight> (545)
490.57404

>  <Cat> (545)
S5474

>  <Name> (545)
Dibenzoyl Thiamine

>  <Synonyms> (545)
Bentiamine|O,S-Dibenzoylthiamine

>  <Target> (545)
Vitamin

>  <Form> (545)
free base

>  <CAS> (545)
299-88-7

>  <URL> (545)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5318 Acacetin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
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  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
3764

>  <Formula> (546)
C16H12O5

>  <MolWeight> (546)
284.26348

>  <Cat> (546)
S5318

>  <Name> (546)
Acacetin

>  <Synonyms> (546)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (546)
Immunology & Inflammation related

>  <Form> (546)
free base

>  <CAS> (546)
480-44-4

>  <URL> (546)
http://selleckchem.com/products/acacetin.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/07312111582D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (547)
3782

>  <Formula> (547)
C18H37ClN2O7S

>  <MolWeight> (547)
461.01358

>  <Cat> (547)
S5295

>  <Name> (547)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (547)
N/A

>  <Target> (547)
Anti-infection

>  <Form> (547)
hydrochloride, hydrate

>  <CAS> (547)
7179-49-9

>  <URL> (547)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (548)
3784

>  <Formula> (548)
C10H15N5O5

>  <MolWeight> (548)
285.2566

>  <Cat> (548)
S5297

>  <Name> (548)
Vidarabine monohydrate

>  <Synonyms> (548)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (548)
DNA/RNA Synthesis

>  <Form> (548)
hydrate 

>  <CAS> (548)
24356-66-9

>  <URL> (548)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5339 4-Allylanisole.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6291    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (549)
3792

>  <Formula> (549)
C10H12O

>  <MolWeight> (549)
148.20168

>  <Cat> (549)
S5339

>  <Name> (549)
4-Allylanisole

>  <Synonyms> (549)
Estragole, p-Allylanisole, Methyl chavicol

>  <Target> (549)
Others

>  <Form> (549)
free base

>  <CAS> (549)
140-67-0

>  <URL> (549)
http://selleckchem.com/products/4-allylanisole.html

$$$$
S5342 Dihydrojasmone.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1539    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    4.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    3.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7536    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (550)
3794

>  <Formula> (550)
C11H18O

>  <MolWeight> (550)
166.26002

>  <Cat> (550)
S5342

>  <Name> (550)
Dihydrojasmone

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
1128-08-1

>  <URL> (550)
http://selleckchem.com/products/dihydrojasmone.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/07312111582D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (551)
3797

>  <Formula> (551)
C15H26O

>  <MolWeight> (551)
222.36634

>  <Cat> (551)
S5345

>  <Name> (551)
Nerolidol

>  <Synonyms> (551)
Peruviol

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
7212-44-4

>  <URL> (551)
http://selleckchem.com/products/nerolidol.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (552)
3827

>  <Formula> (552)
C21H28O2

>  <MolWeight> (552)
312.44582

>  <Cat> (552)
S3792

>  <Name> (552)
Guggulsterone E&Z

>  <Synonyms> (552)
N/A

>  <Target> (552)
FXR

>  <Form> (552)
free base

>  <CAS> (552)
95975-55-6

>  <URL> (552)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/07312111582D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   19.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140   20.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    7.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 22  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 34  1  0  0  0  0
 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  6  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 38 45  1  1  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 43 49  1  6  0  0  0
 44 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (553)
3828

>  <Formula> (553)
C38H60O18

>  <MolWeight> (553)
804.8722

>  <Cat> (553)
S3805

>  <Name> (553)
Stevioside

>  <Synonyms> (553)
N/A

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
57817-89-7

>  <URL> (553)
http://selleckchem.com/products/stevioside.html

$$$$
S4955 Acetosyringone.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    0.6946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (554)
3838

>  <Formula> (554)
C10H12O4

>  <MolWeight> (554)
196.19988

>  <Cat> (554)
S4955

>  <Name> (554)
Acetosyringone

>  <Synonyms> (554)
Acetosyringenin

>  <Target> (554)
Others

>  <Form> (554)
free base

>  <CAS> (554)
2478-38-8

>  <URL> (554)
http://selleckchem.com/products/acetosyringone.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/07312111582D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (555)
3845

>  <Formula> (555)
C20H21NO4

>  <MolWeight> (555)
339.38504

>  <Cat> (555)
S5153

>  <Name> (555)
Tetrahydroberberine

>  <Synonyms> (555)
Canadine

>  <Target> (555)
Dopamine Receptor,5-HT Receptor

>  <Form> (555)
free base

>  <CAS> (555)
522-97-4

>  <URL> (555)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (556)
3848

>  <Formula> (556)
C14H10F3NO5

>  <MolWeight> (556)
329.2281096

>  <Cat> (556)
S5325

>  <Name> (556)
Nitisinone

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <CAS> (556)
104206-65-7

>  <URL> (556)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07312111582D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (557)
3849

>  <Formula> (557)
C17H12N2O2

>  <MolWeight> (557)
276.28938

>  <Cat> (557)
S5327

>  <Name> (557)
Meisoindigo

>  <Synonyms> (557)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (557)
Others

>  <Form> (557)
free base

>  <CAS> (557)
97207-47-1

>  <URL> (557)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (558)
3853

>  <Formula> (558)
C17H23NO3

>  <MolWeight> (558)
289.36942

>  <Cat> (558)
S5154

>  <Name> (558)
Tetrahydropiperine

>  <Synonyms> (558)
Cosmoperine

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
23434-88-0

>  <URL> (558)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5155 Raffinose.cdx
csChFnd80/07312111582D

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4975    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2882    2.1053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2944    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0851    4.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0912    5.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    7.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6784    8.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    9.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4751   10.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2152    8.8992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    9.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7244    9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3706   12.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   11.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   10.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9060   11.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092    9.8105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3247   10.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032    8.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    7.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    3.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6602    4.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6479    1.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727    1.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0665    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    7.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
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  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  6  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  6  0  0  0
 13 34  1  0  0  0  0
M  END
>  <Mol_ID> (559)
3854

>  <Formula> (559)
C18H32O16

>  <MolWeight> (559)
504.43708

>  <Cat> (559)
S5155

>  <Name> (559)
Raffinose

>  <Synonyms> (559)
Melitose, Melitriose

>  <Target> (559)
Others

>  <Form> (559)
free base

>  <CAS> (559)
512-69-6

>  <URL> (559)
http://selleckchem.com/products/raffinose.html

$$$$
S5156 4-Methoxysalicylaldehyde.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2241    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    6.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    6.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (560)
3855

>  <Formula> (560)
C8H8O3

>  <MolWeight> (560)
152.14732

>  <Cat> (560)
S5156

>  <Name> (560)
4-Methoxysalicylaldehyde

>  <Synonyms> (560)
2-Hydroxy-4-methoxybenzaldehyde 

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
673-22-3

>  <URL> (560)
http://selleckchem.com/products/4-methoxysalicylaldehyde.html

$$$$
S5237 Dihydroartemisinic acid.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1399    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9896    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2020    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  6  0  0  0
  6 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  6  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (561)
3859

>  <Formula> (561)
C15H24O2

>  <MolWeight> (561)
236.34986

>  <Cat> (561)
S5237

>  <Name> (561)
Dihydroartemisinic acid

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <CAS> (561)
85031-59-0

>  <URL> (561)
http://selleckchem.com/products/dihydroartemisinic-acid.html

$$$$
S5375 ¦Ã-Decalactone.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6081    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3291    0.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (562)
3876

>  <Formula> (562)
C10H18O2

>  <MolWeight> (562)
170.24872

>  <Cat> (562)
S5375

>  <Name> (562)
¦Ã-Decalactone

>  <Synonyms> (562)
4-Decanolide, 5-Hexyldihydro-2(3H)-furanone

>  <Target> (562)
Others

>  <Form> (562)
free base

>  <CAS> (562)
706-14-9

>  <URL> (562)
http://selleckchem.com/products/decalactone.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/07312111582D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (563)
3878

>  <Formula> (563)
C16H22O4

>  <MolWeight> (563)
278.34348

>  <Cat> (563)
S5377

>  <Name> (563)
Dibutyl phthalate

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <CAS> (563)
84-74-2

>  <URL> (563)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5378 Dimethyl phthalate.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (564)
3879

>  <Formula> (564)
C10H10O4

>  <MolWeight> (564)
194.184

>  <Cat> (564)
S5378

>  <Name> (564)
Dimethyl phthalate

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <CAS> (564)
131-11-3

>  <URL> (564)
http://selleckchem.com/products/dimethyl-phthalate.html

$$$$
S5379 Fenchyl Alcohol.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.6570    2.0655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9981    1.3444    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8074    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6564    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4331    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (565)
3880

>  <Formula> (565)
C10H18O

>  <MolWeight> (565)
154.24932

>  <Cat> (565)
S5379

>  <Name> (565)
Fenchyl Alcohol

>  <Synonyms> (565)
N/A

>  <Target> (565)
Others

>  <Form> (565)
free base

>  <CAS> (565)
1632-73-1 

>  <URL> (565)
http://selleckchem.com/products/fenchyl-alcohol.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (566)
3881

>  <Formula> (566)
C15H10O3

>  <MolWeight> (566)
238.2381

>  <Cat> (566)
S5380

>  <Name> (566)
7-Hydroxyflavone

>  <Synonyms> (566)
N/A

>  <Form> (566)
free base

>  <CAS> (566)
6665-86-7 

>  <URL> (566)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5381 Behenic Acid.cdx
csChFnd80/07312111582D

 24 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (567)
3882

>  <Formula> (567)
C22H44O2

>  <MolWeight> (567)
340.58356

>  <Cat> (567)
S5381

>  <Name> (567)
Behenic Acid

>  <Synonyms> (567)
docosanoic acid

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
112-85-6 

>  <URL> (567)
http://selleckchem.com/products/behenic-acid.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/07312111582D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (568)
3884

>  <Formula> (568)
C22H42O2

>  <MolWeight> (568)
338.56768

>  <Cat> (568)
S5383

>  <Name> (568)
Erucic acid

>  <Synonyms> (568)
cis-13-docosenoic acid

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
112-86-7

>  <URL> (568)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5407 Squalane.cdx
csChFnd80/07312111582D

 30 29  0  0  0  0  0  0  0  0999 V2000
   21.8238    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (569)
3888

>  <Formula> (569)
C30H62

>  <MolWeight> (569)
422.81328

>  <Cat> (569)
S5407

>  <Name> (569)
Squalane

>  <Synonyms> (569)
Perhydrosqualene, Dodecahydrosqualene

>  <Target> (569)
Others

>  <Form> (569)
free base

>  <CAS> (569)
 111-01-3

>  <URL> (569)
http://selleckchem.com/products/squalane.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (570)
3892

>  <Formula> (570)
C10H18O

>  <MolWeight> (570)
154.24932

>  <Cat> (570)
S5419

>  <Name> (570)
1,4-Cineole

>  <Synonyms> (570)
Isocineole

>  <Target> (570)
Others

>  <Form> (570)
free base

>  <CAS> (570)
470-67-7

>  <URL> (570)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (571)
3910

>  <Formula> (571)
C20H19NO8S

>  <MolWeight> (571)
433.43176

>  <Cat> (571)
S5440

>  <Name> (571)
Berberine Sulfate

>  <Synonyms> (571)
Umbellatine Sulfate

>  <Target> (571)
Anti-infection

>  <Form> (571)
sulfate 

>  <CAS> (571)
633-66-9

>  <URL> (571)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (572)
3914

>  <Formula> (572)
C11H12O4

>  <MolWeight> (572)
208.21058

>  <Cat> (572)
S5451

>  <Name> (572)
Ferulic acid methyl ester

>  <Synonyms> (572)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (572)
Immunology & Inflammation related

>  <Form> (572)
free base

>  <CAS> (572)
149567

>  <URL> (572)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07312111582D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (573)
3915

>  <Formula> (573)
C20H14ClNO4

>  <MolWeight> (573)
367.78246

>  <Cat> (573)
S5452

>  <Name> (573)
Sanguinarine chloride

>  <Synonyms> (573)
N/A

>  <Target> (573)
phosphatase

>  <Form> (573)
chloride 

>  <CAS> (573)
5578-73-4

>  <URL> (573)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/07312111582D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (574)
3917

>  <Formula> (574)
C42H68O13

>  <MolWeight> (574)
780.98152

>  <Cat> (574)
S5454

>  <Name> (574)
Saikosaponin D

>  <Synonyms> (574)
N/A

>  <Target> (574)
ATPase

>  <Form> (574)
free base

>  <CAS> (574)
20874-52-6

>  <URL> (574)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/07312111582D

 67 74  0  0  0  0  0  0  0  0999 V2000
    1.4853   10.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2806    9.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3608    8.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (575)
3918

>  <Formula> (575)
C47H76O18

>  <MolWeight> (575)
929.09554

>  <Cat> (575)
S5455

>  <Name> (575)
Akebia saponin D

>  <Synonyms> (575)
Asperosaponin VI

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
39524-08-8

>  <URL> (575)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (576)
3919

>  <Formula> (576)
C20H20O4

>  <MolWeight> (576)
324.3704

>  <Cat> (576)
S5456

>  <Name> (576)
Isobavachalcone

>  <Synonyms> (576)
Corylifolinin

>  <Target> (576)
Anti-infection

>  <Form> (576)
free base

>  <CAS> (576)
20784-50-3

>  <URL> (576)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (577)
3920

>  <Formula> (577)
C22H26O11

>  <MolWeight> (577)
466.43524

>  <Cat> (577)
S5457

>  <Name> (577)
Curculigoside

>  <Synonyms> (577)
Curculigoside A

>  <Target> (577)
Immunology & Inflammation related

>  <Form> (577)
free base

>  <CAS> (577)
85643-19-2

>  <URL> (577)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07312111582D

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    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (578)
3921

>  <Formula> (578)
C29H36O15

>  <MolWeight> (578)
624.58714

>  <Cat> (578)
S5458

>  <Name> (578)
Verbascoside

>  <Synonyms> (578)
Acteoside, Kusaginin

>  <Target> (578)
Immunology & Inflammation related

>  <Form> (578)
free base

>  <CAS> (578)
61276-17-3

>  <URL> (578)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/07312111582D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2666    6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    4.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6917    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    3.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    2.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9000    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1086    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5337    2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7403    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (579)
3923

>  <Formula> (579)
C27H30O14

>  <MolWeight> (579)
578.5187

>  <Cat> (579)
S5460

>  <Name> (579)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (579)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (579)
Others

>  <Form> (579)
free base

>  <CAS> (579)
64820-99-1

>  <URL> (579)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5461 Cimicifugoside.cdx
csChFnd80/07312111582D

 51 59  0  0  0  0  0  0  0  0999 V2000
    3.6156    3.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6790    4.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    3.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5462    2.5536    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    5.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0063    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2188    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4311    8.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4308    9.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6437    7.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8559    8.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6439    6.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8566    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4316    5.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7939    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7939    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5816    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4815    9.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6816    9.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1567    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5855    6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4003    3.7674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8309    2.4884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4385    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5855    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1567    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567    5.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    4.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9443    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    6.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0067    9.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1003    2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  0  0  0  0
  4  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  1  0  0  0
 34 36  1  6  0  0  0
 33 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 21  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  1  0  0  0
 41 43  1  1  0  0  0
 32 44  1  0  0  0  0
  1 44  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 46  1  0  0  0  0
 39 45  1  1  0  0  0
 19  9  1  1  0  0  0
 32 49  1  6  0  0  0
 25 50  1  6  0  0  0
 33 51  1  6  0  0  0
M  END
>  <Mol_ID> (580)
3924

>  <Formula> (580)
C37H54O11

>  <MolWeight> (580)
674.81806

>  <Cat> (580)
S5461

>  <Name> (580)
Cimicifugoside

>  <Synonyms> (580)
N/A

>  <Target> (580)
Others

>  <Form> (580)
free base

>  <CAS> (580)
66176-93-0

>  <URL> (580)
http://selleckchem.com/products/cimicifugoside.html

$$$$
S5462 5-O-Methylvisammioside.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4244    8.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (581)
3925

>  <Formula> (581)
C22H28O10

>  <MolWeight> (581)
452.45172

>  <Cat> (581)
S5462

>  <Name> (581)
5-O-Methylvisammioside

>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <CAS> (581)
84272-85-5

>  <URL> (581)
http://selleckchem.com/products/5-o-methylvisammioside.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (582)
3926

>  <Formula> (582)
C32H50O8

>  <MolWeight> (582)
562.7346

>  <Cat> (582)
S5463

>  <Name> (582)
Curcurbitacin IIA

>  <Synonyms> (582)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (582)
Immunology & Inflammation related

>  <Form> (582)
free base

>  <CAS> (582)
58546-34-2

>  <URL> (582)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (583)
3927

>  <Formula> (583)
C20H16O5

>  <MolWeight> (583)
336.33804

>  <Cat> (583)
S5464

>  <Name> (583)
Psoralidin

>  <Synonyms> (583)
N/A

>  <Target> (583)
Estrogen/progestogen Receptor

>  <Form> (583)
free base

>  <CAS> (583)
18642-23-4

>  <URL> (583)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (584)
3928

>  <Formula> (584)
C17H26O11

>  <MolWeight> (584)
406.38174

>  <Cat> (584)
S5465

>  <Name> (584)
Morroniside

>  <Synonyms> (584)
N/A

>  <Target> (584)
Others

>  <Form> (584)
free base

>  <CAS> (584)
25406-64-8

>  <URL> (584)
http://selleckchem.com/products/morroniside.html

$$$$
S5467 Asarinin.cdx
csChFnd80/07312111582D

 28 33  0  0  0  0  0  0  0  0999 V2000
   15.0470    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2299    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (585)
3929

>  <Formula> (585)
C20H18O6

>  <MolWeight> (585)
354.35332

>  <Cat> (585)
S5467

>  <Name> (585)
Asarinin

>  <Synonyms> (585)
Sesamin, Fagarol, Pseudocubebin, Episesamin, Eleutheroside B4

>  <Target> (585)
Others

>  <Form> (585)
free base

>  <CAS> (585)
133-04-0

>  <URL> (585)
http://selleckchem.com/products/asarinin.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/07312111582D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (586)
3930

>  <Formula> (586)
C27H30O15

>  <MolWeight> (586)
594.5181

>  <Cat> (586)
S5468

>  <Name> (586)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (586)
Kaempferol 3-neohesperidoside

>  <Target> (586)
Others

>  <Form> (586)
salt

>  <CAS> (586)
40437-72-7

>  <URL> (586)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5469 Bavachin.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (587)
3931

>  <Formula> (587)
C20H20O4

>  <MolWeight> (587)
324.3704

>  <Cat> (587)
S5469

>  <Name> (587)
Bavachin

>  <Synonyms> (587)
Corylifolin

>  <Target> (587)
Estrogen/progestogen Receptor

>  <Form> (587)
free base

>  <CAS> (587)
19879-32-4

>  <URL> (587)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (588)
3932

>  <Formula> (588)
C16H22O11

>  <MolWeight> (588)
390.33928

>  <Cat> (588)
S5471

>  <Name> (588)
Monotropein

>  <Synonyms> (588)
N/A

>  <Target> (588)
Immunology & Inflammation related

>  <Form> (588)
free base

>  <CAS> (588)
5945-50-6

>  <URL> (588)
http://selleckchem.com/products/monotropein.html

$$$$
S5512 Juglone.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (589)
3942

>  <Formula> (589)
C10H6O3

>  <MolWeight> (589)
174.15284

>  <Cat> (589)
S5512

>  <Name> (589)
Juglone

>  <Synonyms> (589)
Regianin; 5-Hydroxy-1,4-naphthoquinone

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
481-39-0

>  <URL> (589)
http://selleckchem.com/products/juglone.html

$$$$
S5528 Acetophenone.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4174    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (590)
3953

>  <Formula> (590)
C8H8O

>  <MolWeight> (590)
120.14852

>  <Cat> (590)
S5528

>  <Name> (590)
Acetophenone

>  <Synonyms> (590)
Methyl phenyl ketone, Phenylethanone

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
98-86-2

>  <URL> (590)
http://selleckchem.com/products/acetophenone.html

$$$$
S5529 Galangin.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (591)
3954

>  <Formula> (591)
C15H10O5

>  <MolWeight> (591)
270.2369

>  <Cat> (591)
S5529

>  <Name> (591)
Galangin

>  <Synonyms> (591)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (591)
P450 (e.g. CYP17)

>  <Form> (591)
free base

>  <CAS> (591)
548-83-4

>  <URL> (591)
http://selleckchem.com/products/galangin.html

$$$$
S5530 Geraniol.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (592)
3955

>  <Formula> (592)
C10H18O

>  <MolWeight> (592)
154.24932

>  <Cat> (592)
S5530

>  <Name> (592)
Geraniol

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
106-24-1

>  <URL> (592)
http://selleckchem.com/products/geraniol.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/07312111582D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (593)
3964

>  <Formula> (593)
C17H26O3

>  <MolWeight> (593)
278.38654

>  <Cat> (593)
S5551

>  <Name> (593)
6-Paradol

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
27113-22-0

>  <URL> (593)
http://selleckchem.com/products/6-paradol.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/07312111582D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (594)
3967

>  <Formula> (594)
C49H76O20

>  <MolWeight> (594)
985.11574

>  <Cat> (594)
S5554

>  <Name> (594)
Lanatoside C

>  <Synonyms> (594)
N/A

>  <Target> (594)
ATPase

>  <Form> (594)
free base

>  <CAS> (594)
17575-22-3

>  <URL> (594)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5562 2-Hydroxybenzyl alcohol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6364    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (595)
3972

>  <Formula> (595)
C7H8O2

>  <MolWeight> (595)
124.13722

>  <Cat> (595)
S5562

>  <Name> (595)
2-Hydroxybenzyl alcohol

>  <Synonyms> (595)
2-Hydroxybenzyl alcohol, Salicain, Diathesin, Saligenin, Saligenol, o-Methylolphenol; ¦Á,2-Toluenedio

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
32880

>  <URL> (595)
http://selleckchem.com/products/2-hydroxybenzyl-alcohol.html

$$$$
S5570 Arachidic acid.cdx
csChFnd80/07312111582D

 22 21  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (596)
3976

>  <Formula> (596)
C20H40O2

>  <MolWeight> (596)
312.5304

>  <Cat> (596)
S5570

>  <Name> (596)
Arachidic acid

>  <Synonyms> (596)
eicosanoic acid, Icosanoic Acid

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
506-30-9

>  <URL> (596)
http://selleckchem.com/products/arachidic-acid.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/07312111582D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9900    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (597)
3978

>  <Formula> (597)
C4H7NO2

>  <MolWeight> (597)
101.10388

>  <Cat> (597)
S5572

>  <Name> (597)
Azetidine-2-carboxylic acid

>  <Synonyms> (597)
N/A

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
225452

>  <URL> (597)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5576 Benzyl acetate.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4353    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0067    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    4.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (598)
3982

>  <Formula> (598)
C9H10O2

>  <MolWeight> (598)
150.1745

>  <Cat> (598)
S5576

>  <Name> (598)
Benzyl acetate

>  <Synonyms> (598)
Acetic acid benzyl ester, Benzyl ethanoate, Phenylmethyl acetate

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
140-11-4

>  <URL> (598)
http://selleckchem.com/products/benzyl-acetate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (599)
3984

>  <Formula> (599)
C7H4O6

>  <MolWeight> (599)
184.10306

>  <Cat> (599)
S5579

>  <Name> (599)
Chelidonic acid

>  <Synonyms> (599)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (599)
Immunology & Inflammation related

>  <Form> (599)
free base

>  <CAS> (599)
99-32-1

>  <URL> (599)
http://selleckchem.com/products/chelidonic-acid.html

$$$$

csChFnd80/07312111582D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (600)
3985

>  <Formula> (600)
R

>  <Cat> (600)
S5580

>  <Name> (600)
Arabic gum

>  <Synonyms> (600)
N/A

>  <Target> (600)
Others

>  <CAS> (600)
2593228

>  <URL> (600)
http://selleckchem.com/products/arabic-gum.html

$$$$
S5583 Cinnamyl acetate.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.2713    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7160    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (601)
3987

>  <Formula> (601)
C11H12O2

>  <MolWeight> (601)
176.21178

>  <Cat> (601)
S5583

>  <Name> (601)
Cinnamyl acetate

>  <Synonyms> (601)
3-Phenylallyl acetate

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
103-54-8

>  <URL> (601)
http://selleckchem.com/products/cinnamyl-acetate.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (602)
3988

>  <Formula> (602)
C10H20O

>  <MolWeight> (602)
156.2652

>  <Cat> (602)
S5584

>  <Name> (602)
Citronellol

>  <Synonyms> (602)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
106-22-9

>  <URL> (602)
http://selleckchem.com/products/citronellol.html

$$$$
S5585 Citronellal.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (603)
3989

>  <Formula> (603)
C10H18O

>  <MolWeight> (603)
154.24932

>  <Cat> (603)
S5585

>  <Name> (603)
Citronellal

>  <Synonyms> (603)
rhodinal; 2,3-Dihydrocitral

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
106-23-0

>  <URL> (603)
http://selleckchem.com/products/citronellal.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (604)
3990

>  <Formula> (604)
C9H8O3

>  <MolWeight> (604)
164.15802

>  <Cat> (604)
S5586

>  <Name> (604)
3-Hydroxycinnamic acid

>  <Synonyms> (604)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
14755-02-3

>  <URL> (604)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1483    4.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (605)
3994

>  <Formula> (605)
C10H18O

>  <MolWeight> (605)
154.24932

>  <Cat> (605)
S5594

>  <Name> (605)
¦Á-Terpineol

>  <Synonyms> (605)
N/A

>  <Target> (605)
Others

>  <Form> (605)
free base

>  <CAS> (605)
10482-56-1

>  <URL> (605)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (606)
3995

>  <Formula> (606)
C10H16

>  <MolWeight> (606)
136.23404

>  <Cat> (606)
S5595

>  <Name> (606)
3-Carene

>  <Synonyms> (606)
Carene, Delta-3-Carene

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
13466-78-9

>  <URL> (606)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (607)
3996

>  <Formula> (607)
C10H16

>  <MolWeight> (607)
136.23404

>  <Cat> (607)
S5596

>  <Name> (607)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
785-26-4

>  <URL> (607)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5597 (1R)-(-)-Menthyl acetate.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8633    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.7865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0101    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4421    4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 12  1  6  0  0  0
  5  4  1  1  0  0  0
M  END
>  <Mol_ID> (608)
3997

>  <Formula> (608)
C12H22O2

>  <MolWeight> (608)
198.30188

>  <Cat> (608)
S5597

>  <Name> (608)
(1R)-(-)-Menthyl acetate

>  <Synonyms> (608)
N/A

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
2623-23-6

>  <URL> (608)
http://selleckchem.com/products/ 1r-menthyl-acetate.html

$$$$
S5599 Sodium cholate.cdx
csChFnd80/07312111582D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.1253    2.7724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3395    3.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9163    3.4762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1092    1.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3558    4.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6613    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9324    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773    5.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1412    5.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3718    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    4.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    4.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503    6.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1412    6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204    6.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206    7.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.3861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9931    8.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3633    8.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606    7.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8522    9.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1412    4.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    9.7533    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 33  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (609)
3999

>  <Formula> (609)
C24H39NaO5

>  <MolWeight> (609)
430.55323

>  <Cat> (609)
S5599

>  <Name> (609)
Sodium cholate

>  <Synonyms> (609)
N/A

>  <Target> (609)
Others

>  <Form> (609)
sodium salt

>  <CAS> (609)
361-09-1

>  <URL> (609)
http://selleckchem.com/products/sodium-cholate.html

$$$$
S5628 L-Valine.cdx
csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (610)
4002

>  <Formula> (610)
C5H11NO2

>  <MolWeight> (610)
117.14634

>  <Cat> (610)
S5628

>  <Name> (610)
L-Valine

>  <Synonyms> (610)
N/A

>  <Target> (610)
Others

>  <Form> (610)
free base

>  <CAS> (610)
72-18-4

>  <URL> (610)
http://selleckchem.com/products/l-valine.html

$$$$
S5629 L-Proline.cdx
csChFnd80/07312111582D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2155    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (611)
4003

>  <Formula> (611)
C5H9NO2

>  <MolWeight> (611)
115.13046

>  <Cat> (611)
S5629

>  <Name> (611)
L-Proline

>  <Synonyms> (611)
N/A

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <CAS> (611)
147-85-3

>  <URL> (611)
http://selleckchem.com/products/l-proline.html

$$$$
S5630 L-lysine.cdx
csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    3.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (612)
4004

>  <Formula> (612)
C6H14N2O2

>  <MolWeight> (612)
146.18756

>  <Cat> (612)
S5630

>  <Name> (612)
L-lysine

>  <Synonyms> (612)
N/A

>  <Target> (612)
Others

>  <Form> (612)
free base

>  <CAS> (612)
56-87-1

>  <URL> (612)
http://selleckchem.com/products/l-proline.html

$$$$
S5633 L-methionine.cdx
csChFnd80/07312111582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (613)
4007

>  <Formula> (613)
C5H11NO2S

>  <MolWeight> (613)
149.21134

>  <Cat> (613)
S5633

>  <Name> (613)
L-methionine

>  <Synonyms> (613)
N/A

>  <Target> (613)
Others

>  <Form> (613)
free base

>  <CAS> (613)
63-68-3

>  <URL> (613)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (614)
4008

>  <Formula> (614)
C6H14N4O2

>  <MolWeight> (614)
174.20096

>  <Cat> (614)
S5634

>  <Name> (614)
L-arginine

>  <Synonyms> (614)
N/A

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
74-79-3

>  <URL> (614)
http://selleckchem.com/products/l-arginine.html

$$$$
S5636 Methyl furan-2-carboxylate.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.3315    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (615)
4010

>  <Formula> (615)
C6H6O3

>  <MolWeight> (615)
126.11004

>  <Cat> (615)
S5636

>  <Name> (615)
Methyl furan-2-carboxylate

>  <Synonyms> (615)
Methyl pyromucate, Methyl 2-furoate

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
611-13-2

>  <URL> (615)
http://selleckchem.com/products/methyl-furan-2-carboxylate.html

$$$$

csChFnd80/07312111582D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (616)
4012

>  <Formula> (616)
C21H24O6

>  <MolWeight> (616)
372.41166

>  <Cat> (616)
S3917

>  <Name> (616)
Tetrahydrocurcumin

>  <Synonyms> (616)
Tetrahydrodiferuloylmethane

>  <Target> (616)
others

>  <CAS> (616)
36062-04-1

>  <URL> (616)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/07312111582D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (617)
4013

>  <Formula> (617)
C20H18O6

>  <MolWeight> (617)
354.35332

>  <Cat> (617)
S3934

>  <Name> (617)
Acetyl Resveratrol

>  <Synonyms> (617)
N/A

>  <Target> (617)
Sirt12

>  <Form> (617)
free base

>  <CAS> (617)
42206-94-0

>  <URL> (617)
http://selleckchem.com/products/.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/07312111582D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (618)
4014

>  <Formula> (618)
C17H27NO3

>  <MolWeight> (618)
293.40118

>  <Cat> (618)
S3935

>  <Name> (618)
Nonivamide

>  <Synonyms> (618)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (618)
TRP Channel

>  <Form> (618)
free base

>  <CAS> (618)
2444-46-4

>  <URL> (618)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/07312111582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (619)
4016

>  <Formula> (619)
C16H16O3

>  <MolWeight> (619)
256.29644

>  <Cat> (619)
S3937

>  <Name> (619)
Pterostilbene

>  <Synonyms> (619)
N/A

>  <Target> (619)
autophagy

>  <Form> (619)
free base

>  <CAS> (619)
537-42-8

>  <URL> (619)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/07312111582D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (620)
4019

>  <Formula> (620)
C9H10N2O5

>  <MolWeight> (620)
226.1861

>  <Cat> (620)
S4984

>  <Name> (620)
2,2'-Cyclouridine

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
3736-77-4

>  <URL> (620)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5102 Stachyose.cdx
csChFnd80/07312111582D

 49 48  0  0  0  0  0  0  0  0999 V2000
   19.3021    6.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6377    6.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4580    7.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5894    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6377    8.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2000    8.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0018    7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788    4.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8236    5.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0018    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7693    9.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7733   10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    2.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2167    2.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5809    3.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8236    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3473    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    4.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    4.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8799    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5332    4.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7111    2.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0673    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    2.7733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7111    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5228    3.4689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    1.3725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1681    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    2.0776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2616    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5104   13.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   12.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
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  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
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 12 16  1  0  0  0  0
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 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  1  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  1  0  0  0
 35 33  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  1  1  0  0  0
 39 43  1  1  0  0  0
 39 41  1  0  0  0  0
 41 44  1  1  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (621)
4021

>  <Formula> (621)
C24H50O25

>  <MolWeight> (621)
738.6388

>  <Cat> (621)
S5102

>  <Name> (621)
Stachyose

>  <Synonyms> (621)
N/A

>  <Target> (621)
others

>  <Form> (621)
free base

>  <CAS> (621)
10094-58-3

>  <URL> (621)
http://selleckchem.com/products/.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/07312111582D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
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  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
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M  END
>  <Mol_ID> (622)
4039

>  <Formula> (622)
C23H28O8

>  <MolWeight> (622)
432.46362

>  <Cat> (622)
S5373

>  <Name> (622)
Pseudolaric Acid B

>  <Synonyms> (622)
N/A

>  <Target> (622)
p38

>  <Form> (622)
S5369

>  <CAS> (622)
82508-31-4 

>  <URL> (622)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (623)
4043

>  <Formula> (623)
C10H12O3

>  <MolWeight> (623)
180.20048

>  <Cat> (623)
S5405

>  <Name> (623)
Propylparaben

>  <Synonyms> (623)
4-Hydroxybenzoes?urepropylester

>  <Target> (623)
others

>  <CAS> (623)
94-13-3

>  <URL> (623)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/07312111582D

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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  1  0  0  0
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  3  8  1  6  0  0  0
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M  END
>  <Mol_ID> (624)
4051

>  <Formula> (624)
C42H68O13

>  <MolWeight> (624)
780.98152

>  <Cat> (624)
S5466

>  <Name> (624)
Saikosaponin A

>  <Synonyms> (624)
N/A

>  <Target> (624)
NF-¦ÊB

>  <Form> (624)
free base

>  <CAS> (624)
20736-09-8

>  <URL> (624)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/07312111582D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (625)
4053

>  <Formula> (625)
C34H48N2O10S

>  <MolWeight> (625)
676.81732

>  <Cat> (625)
S5493

>  <Name> (625)
Atropine sulfate

>  <Synonyms> (625)
Sulfatropinol

>  <Target> (625)
Muscarinic AChR

>  <Form> (625)
sulfate 

>  <CAS> (625)
 55-48-1

>  <URL> (625)
http://selleckchem.com/products/.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2642    4.1956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4760    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6891    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076    6.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    2.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3154    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (626)
4067

>  <Formula> (626)
C21H25NO4

>  <MolWeight> (626)
355.4275

>  <Cat> (626)
S5559

>  <Name> (626)
Tetrahydropalmatine

>  <Form> (626)
free base

>  <CAS> (626)
2934-97-6

$$$$
S5622 Prohydrojasmon.cdx
csChFnd80/07312111582D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.1413    3.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8169    1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    2.5378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3424    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    1.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    4.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    4.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2228    5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  8  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  7  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (627)
4071

>  <Formula> (627)
C15H26O3

>  <MolWeight> (627)
254.36514

>  <Cat> (627)
S5622

>  <Name> (627)
 Prohydrojasmon

>  <Form> (627)
free base

>  <CAS> (627)
158474-72-7

$$$$
S5639 3,4-Dihydroxyphenylacetic acid.cdx
csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (628)
4074

>  <Formula> (628)
C8H8O4

>  <MolWeight> (628)
168.14672

>  <Cat> (628)
S5639

>  <Name> (628)
3,4-Dihydroxyphenylacetic acid

>  <Synonyms> (628)
N/A

>  <Target> (628)
others

>  <Form> (628)
free base

>  <CAS> (628)
102-32-9

>  <URL> (628)
http://selleckchem.com/products/.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/07312111582D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.4427    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507    3.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    4.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5755    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3631    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7879    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2126    4.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4250    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2126    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6374    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8498    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2745    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (629)
4077

>  <Formula> (629)
C31H46O2

>  <MolWeight> (629)
450.69574

>  <Cat> (629)
S4698

>  <Name> (629)
Vitamin K1

>  <Synonyms> (629)
N/A

>  <Target> (629)
Osteocalcin

>  <CAS> (629)
84-80-0

>  <URL> (629)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (630)
4082

>  <Formula> (630)
C9H10O5

>  <MolWeight> (630)
198.1727

>  <Cat> (630)
S5550

>  <Name> (630)
Ethyl gallate

>  <Synonyms> (630)
N/A

>  <Target> (630)
NF-¦ÊB

>  <CAS> (630)
831-61-8

>  <URL> (630)
http://selleckchem.com/products/.html

$$$$
S9343 Sequoyitol.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (631)
4106

>  <Formula> (631)
C7H14O6

>  <MolWeight> (631)
194.18246

>  <Cat> (631)
S9343

>  <Name> (631)
Sequoyitol

>  <Form> (631)
free base

>  <CAS> (631)
523-92-2

$$$$
S9345 Disodium 5'-Inosinate.cdx
csChFnd80/07312111582D

 25 25  0  0  0  0  0  0  0  0999 V2000
    9.1359    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2686    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686    5.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4012    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6686    5.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9718    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    6.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    5.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.6988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    3.3673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0178    6.0302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1404    6.0706    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (632)
4107

>  <Formula> (632)
C10H11N4Na2O8P

>  <MolWeight> (632)
392.169641

>  <Cat> (632)
S9345

>  <Name> (632)
Disodium 5'-Inosinate

>  <Form> (632)
free base

>  <CAS> (632)
4691-65-0

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (633)
4110

>  <Formula> (633)
C12H14O3

>  <MolWeight> (633)
206.23776

>  <Cat> (633)
S9350

>  <Name> (633)
Ethyl 4-Methoxycinnamate

>  <Form> (633)
free base

>  <CAS> (633)
24393-56-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (634)
4112

>  <Formula> (634)
C8H6N2O

>  <MolWeight> (634)
146.14604

>  <Cat> (634)
S9360

>  <Name> (634)
4-Hydroxyquinazoline

>  <Form> (634)
free base

>  <CAS> (634)
491-36-1

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (635)
4121

>  <Formula> (635)
C8H8O3

>  <MolWeight> (635)
152.14732

>  <Cat> (635)
S9374

>  <Name> (635)
2',5'-Dihydroxyacetophenone

>  <CAS> (635)
490-78-8

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (636)
4122

>  <Formula> (636)
C15H10O4

>  <MolWeight> (636)
254.2375

>  <Cat> (636)
S9378

>  <Name> (636)
4',5-Dihydroxyflavone

>  <Form> (636)
free base

>  <CAS> (636)
6665-67-4

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07312111582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (637)
4123

>  <Formula> (637)
C15H24N2O2

>  <MolWeight> (637)
264.36326

>  <Cat> (637)
S9384

>  <Name> (637)
Sophocarpine Monohydrate

>  <Form> (637)
free base

>  <CAS> (637)
 145572-44-7

$$$$
S9385 Ligustilide.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4307    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    6.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    6.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (638)
4124

>  <Formula> (638)
C12H14O2

>  <MolWeight> (638)
190.23836

>  <Cat> (638)
S9385

>  <Name> (638)
Ligustilide

>  <CAS> (638)
4431-01-0

$$$$
S9387 Maackiain.cdx
csChFnd80/07312111582D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (639)
4125

>  <Formula> (639)
C16H12O5

>  <MolWeight> (639)
284.26348

>  <Cat> (639)
S9387

>  <Name> (639)
Maackiain

>  <CAS> (639)
19908-48-6

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
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 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
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M  END
>  <Mol_ID> (640)
4126

>  <Formula> (640)
C24H26O7

>  <MolWeight> (640)
426.45904

>  <Cat> (640)
S9392

>  <Name> (640)
Praeruptorin B

>  <CAS> (640)
81740-07-0

$$$$
S9397 Alliin.cdx
csChFnd80/07312111582D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (641)
4129

>  <Formula> (641)
C6H11NO3S

>  <MolWeight> (641)
177.22144

>  <Cat> (641)
S9397

>  <Name> (641)
Alliin

>  <CAS> (641)
556-27-4

$$$$
S9398 Crassicauline A.cdx
csChFnd80/07312111582D

 46 52  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (642)
4130

>  <Formula> (642)
C35H49NO10

>  <MolWeight> (642)
643.76426

>  <Cat> (642)
S9398

>  <Name> (642)
Crassicauline A

>  <Form> (642)
free base

>  <CAS> (642)
79592-91-9

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/07312111582D

 67 72  0  0  0  0  0  0  0  0999 V2000
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    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
 44 51  2  0  0  0  0
 44 52  1  0  0  0  0
 49 53  1  0  0  0  0
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 47 55  1  0  0  0  0
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  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (643)
4131

>  <Formula> (643)
C41H32O26

>  <MolWeight> (643)
940.67718

>  <Cat> (643)
S9399

>  <Name> (643)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (643)
free base

>  <CAS> (643)
14937-32-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
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  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (644)
4132

>  <Formula> (644)
C22H28N2O4

>  <MolWeight> (644)
384.46872

>  <Cat> (644)
S9400

>  <Name> (644)
Rhynchophylline

>  <Form> (644)
free base

>  <CAS> (644)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/07312111582D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
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 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
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 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
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 50 44  1  0  0  0  0
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  9 12  1  0  0  0  0
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 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (645)
4133

>  <Formula> (645)
C34H42O19

>  <MolWeight> (645)
754.68588

>  <Cat> (645)
S9401

>  <Name> (645)
 3,6'-Disinapoyl sucrose

>  <Form> (645)
free base

>  <CAS> (645)
139891-98-8

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/07312111582D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (646)
4134

>  <Formula> (646)
C30H52O3

>  <MolWeight> (646)
460.73208

>  <Cat> (646)
S9402

>  <Name> (646)
(20R)-Protopanaxdiol

>  <Form> (646)
free base

>  <CAS> (646)
2138499

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (647)
4135

>  <Formula> (647)
C36H58O9

>  <MolWeight> (647)
634.84032

>  <Cat> (647)
S9403

>  <Name> (647)
Ecliptasaponin A

>  <Form> (647)
free base

>  <CAS> (647)
78285-90-2

$$$$
S9404 Pristimerin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (648)
4136

>  <Formula> (648)
C30H40O4

>  <MolWeight> (648)
464.6362

>  <Cat> (648)
S9404

>  <Name> (648)
Pristimerin

>  <Form> (648)
free base

>  <CAS> (648)
1258-84-0

$$$$
S9405 Sesamoside.cdx
csChFnd80/07312111582D

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>  <MolWeight> (649)
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>  <Form> (649)
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>  <CAS> (649)
117479-87-5

$$$$
S9406 Sauchinone.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (650)
4138

>  <Formula> (650)
C20H20O6

>  <MolWeight> (650)
356.3692

>  <Cat> (650)
S9406

>  <Name> (650)
Sauchinone

>  <CAS> (650)
177931-17-8

$$$$
S9407 Angoroside C.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (651)
4139

>  <Formula> (651)
C36H48O19

>  <MolWeight> (651)
784.75492

>  <Cat> (651)
S9407

>  <Name> (651)
Angoroside C

>  <Form> (651)
free base

>  <CAS> (651)
115909-22-3

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/07312111582D

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>  <Formula> (652)
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>  <MolWeight> (652)
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>  <Cat> (652)
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>  <Name> (652)
Beta-Elemonic

>  <Form> (652)
free base

>  <CAS> (652)
28282-25-9

$$$$
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csChFnd80/07312111582D

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    0.0000    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8915    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (653)
4141

>  <Formula> (653)
C14H14O3

>  <MolWeight> (653)
230.25916

>  <Cat> (653)
S9409

>  <Name> (653)
Kavain

>  <Form> (653)
free base

>  <CAS> (653)
500-64-1

$$$$

csChFnd80/07312111582D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1166    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1375    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
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 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
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  1 21  1  1  0  0  0
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 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  6  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (654)
4142

>  <Formula> (654)
C32H40O8

>  <MolWeight> (654)
552.6552

>  <Cat> (654)
S9410

>  <Name> (654)
Euphorbia factor L1

>  <CAS> (654)
76376-43-7

$$$$
S9411 Liensinine.cdx
csChFnd80/07312111582D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (655)
4143

>  <Formula> (655)
C37H42N2O6

>  <MolWeight> (655)
610.73918

>  <Cat> (655)
S9411

>  <Name> (655)
Liensinine

>  <Form> (655)
free base

>  <CAS> (655)
2586-96-1

$$$$
S9412 Flavokawain B.cdx
csChFnd80/07312111582D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (656)
4144

>  <Formula> (656)
C17H16O4

>  <MolWeight> (656)
284.30654

>  <Cat> (656)
S9412

>  <Name> (656)
Flavokawain B

>  <Form> (656)
free base

>  <CAS> (656)
1775-97-9

$$$$
S9413 Yangonin.cdx
csChFnd80/07312111582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
S9414 Cyasterone.cdx
csChFnd80/07312111582D

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>  <Form> (658)
free base

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17086-76-9

$$$$
S9416 Triptonide.cdx
csChFnd80/07312111582D

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>  <MolWeight> (659)
358.38508

>  <Cat> (659)
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free base

>  <CAS> (659)
38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/07312111582D

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>  <Cat> (660)
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free base

>  <CAS> (660)
17680-84-1

$$$$
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csChFnd80/07312111582D

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M  END
>  <Mol_ID> (661)
4149

>  <Formula> (661)
C32H40O19

>  <MolWeight> (661)
728.6486

>  <Cat> (661)
S9418

>  <Name> (661)
Parishin B

>  <Form> (661)
free base

>  <CAS> (661)
174972-79-3

$$$$
S9420 Sinoacutine.cdx
csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.2542    4.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 10 23  1  0  0  0  0
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M  END
>  <Mol_ID> (662)
4150

>  <Formula> (662)
C19H21NO4

>  <MolWeight> (662)
327.37434

>  <Cat> (662)
S9420

>  <Name> (662)
Sinoacutine

>  <Form> (662)
free base

>  <CAS> (662)
4090-18-0

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/07312111582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
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 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (663)
4151

>  <Formula> (663)
C20H20O8

>  <MolWeight> (663)
388.368

>  <Cat> (663)
S9421

>  <Name> (663)
Demethylnobiletin

>  <Form> (663)
free base

>  <CAS> (663)
2174-59-6

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/07312111582D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (664)
4152

>  <Formula> (664)
C19H20O6

>  <MolWeight> (664)
344.3585

>  <Cat> (664)
S9422

>  <Name> (664)
Diosbulbin B

>  <Form> (664)
free base

>  <CAS> (664)
20086-06-0

$$$$
S9423 Narcissoside.cdx
csChFnd80/07312111582D

 44 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (665)
4153

>  <Formula> (665)
C28H32O16

>  <MolWeight> (665)
624.54408

>  <Cat> (665)
S9423

>  <Name> (665)
Narcissoside

>  <Form> (665)
free base

>  <CAS> (665)
604-80-8

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (666)
4154

>  <Formula> (666)
C37H44Cl2N2O14

>  <MolWeight> (666)
811.65626

>  <Cat> (666)
S9424

>  <Name> (666)
Liensinine diperchlorate

>  <Form> (666)
free base

>  <CAS> (666)
5088-90-4

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/07312111582D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
4155

>  <Formula> (667)
C22H22O10

>  <MolWeight> (667)
446.40408

>  <Cat> (667)
S9425

>  <Name> (667)
Trifolirhizin

>  <Form> (667)
free base

>  <CAS> (667)
6807-83-6

$$$$
S9427 Tabersonine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (668)
4156

>  <Formula> (668)
C21H24N2O2

>  <MolWeight> (668)
336.42746

>  <Cat> (668)
S9427

>  <Name> (668)
Tabersonine

>  <Form> (668)
free base

>  <CAS> (668)
4429-63-4

$$$$
S9428 Brazilin.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (669)
4157

>  <Formula> (669)
C16H14O5

>  <MolWeight> (669)
286.27936

>  <Cat> (669)
S9428

>  <Name> (669)
Brazilin

>  <Form> (669)
free base

>  <CAS> (669)
474-07-7

$$$$
S9429 6¦Á-Hydroxygeniposide.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.0996    8.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0996    7.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 11  1  1  0  0  0
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 13 14  1  0  0  0  0
 15 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (670)
4158

>  <Formula> (670)
C17H24O11

>  <MolWeight> (670)
404.36586

>  <Cat> (670)
S9429

>  <Name> (670)
6¦Á-Hydroxygeniposide

>  <Form> (670)
free base

>  <CAS> (670)
52613-28-2

$$$$
S9430 Tomatidine.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.7826    6.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    6.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7711    5.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    5.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2220    6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (671)
4159

>  <Formula> (671)
C27H46ClNO2

>  <MolWeight> (671)
452.11264

>  <Cat> (671)
S9430

>  <Name> (671)
Tomatidine

>  <Form> (671)
free base

>  <CAS> (671)
6192-62-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/07312111582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (672)
4160

>  <Formula> (672)
C22H24NO4+

>  <MolWeight> (672)
366.43026

>  <Cat> (672)
S9431

>  <Name> (672)
Dehydrocorydalin

>  <Form> (672)
free base

>  <CAS> (672)
30045-16-0

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/07312111582D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (673)
4161

>  <Formula> (673)
C22H34O3

>  <MolWeight> (673)
346.50356

>  <Cat> (673)
S9432

>  <Name> (673)
Ginkgolic Acid

>  <Form> (673)
free base

>  <CAS> (673)
22910-60-7

$$$$
S9434 8-Gingerol.cdx
csChFnd80/07312111582D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (674)
4162

>  <Formula> (674)
C19H30O4

>  <MolWeight> (674)
322.4391

>  <Cat> (674)
S9434

>  <Name> (674)
Gingerol

>  <Form> (674)
free base

>  <CAS> (674)
23513-08-8

$$$$
S9435 Secoxyloganin.cdx
csChFnd80/07312111582D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2748    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  8  1  6  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 15  1  1  0  0  0
  1 15  1  1  0  0  0
 27 28  2  0  0  0  0
  2 27  1  6  0  0  0
M  END
>  <Mol_ID> (675)
4163

>  <Formula> (675)
C17H24O11

>  <MolWeight> (675)
404.36586

>  <Cat> (675)
S9435

>  <Name> (675)
Secoxyloganin

>  <Form> (675)
free base

>  <CAS> (675)
58822-47-2

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/07312111582D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
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  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (676)
4164

>  <Formula> (676)
C22H26O6

>  <MolWeight> (676)
386.43824

>  <Cat> (676)
S9436

>  <Name> (676)
Pinoresinol dimethyl ether

>  <Form> (676)
free base

>  <CAS> (676)
29106-36-3

$$$$
S9437 Echinatin.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (677)
4165

>  <Formula> (677)
C16H14O4

>  <MolWeight> (677)
270.27996

>  <Cat> (677)
S9437

>  <Name> (677)
Echinatin

>  <Form> (677)
free base

>  <CAS> (677)
34221-41-5

$$$$
S9438 Isosakuranetin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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C16H14O5

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286.27936

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S9438

>  <Name> (678)
Isosakuranetin

>  <Form> (678)
free base

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480-43-3

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (679)
4168

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C15H12O5

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272.25278

>  <Cat> (679)
S9440

>  <Name> (679)
Naringenin chalcone

>  <Form> (679)
free base

>  <CAS> (679)
73692-50-9

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (680)
4169

>  <Formula> (680)
C22H30O14

>  <MolWeight> (680)
518.4652

>  <Cat> (680)
S9441

>  <Name> (680)
Sibiricose A5

>  <Form> (680)
free base

>  <CAS> (680)
107912-97-0

$$$$
S9442 Bergaptol.cdx
csChFnd80/07312111582D

 15 17  0  0  0  0  0  0  0  0999 V2000
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4170

>  <Formula> (681)
C11H6O4

>  <MolWeight> (681)
202.16294

>  <Cat> (681)
S9442

>  <Name> (681)
Bergaptol

>  <Form> (681)
free base

>  <CAS> (681)
486-60-2

$$$$
S9443 Schisantherin B.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (682)
4171

>  <Formula> (682)
C28H34O9

>  <MolWeight> (682)
514.56416

>  <Cat> (682)
S9443

>  <Name> (682)
Schisantherin B

>  <Form> (682)
free base

>  <CAS> (682)
58546-55-7

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/07312111582D

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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (683)
4172

>  <Formula> (683)
C20H32O3

>  <MolWeight> (683)
320.46628

>  <Cat> (683)
S9445

>  <Name> (683)
Ginkgolic Acid (C130)

>  <Form> (683)
free base

>  <CAS> (683)
20261-38-5

$$$$
S9446 Dihydrokavain.cdx
csChFnd80/07312111582D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6455    2.7956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6455    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    4.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    6.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (684)
4173

>  <Formula> (684)
C14H16O3

>  <MolWeight> (684)
232.27504

>  <Cat> (684)
S9446

>  <Name> (684)
Dihydrokavain

>  <Form> (684)
free base

>  <CAS> (684)
587-63-3

$$$$
S9447 1F-Fructofuranosylnystose.cdx
csChFnd80/07312111582D

 56 60  0  0  0  0  0  0  0  0999 V2000
   18.2340    3.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0162    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8092    3.5094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5913    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    3.4907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8011    4.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871    6.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3959    6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    7.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732    7.0207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1626    8.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9448    9.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   10.5114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5430   10.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   11.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   11.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3097   12.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   13.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    9.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0045    7.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2176   12.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   11.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8397   12.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9822   13.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022   14.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   11.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2544   11.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278   10.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0370    9.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    5.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    4.9443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1270    3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    2.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138    5.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    5.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799    7.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0760    8.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856    7.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6926    8.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8334    9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101   10.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    7.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1135    7.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1805    6.0729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8845    4.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950    2.0906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1880    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6128    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8199    2.1093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0377    1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  6  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  6  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
>  <Mol_ID> (685)
4174

>  <Formula> (685)
C30H52O26

>  <MolWeight> (685)
828.71828

>  <Cat> (685)
S9447

>  <Name> (685)
1F-Fructofuranosylnystose

>  <Form> (685)
free base

>  <CAS> (685)
59432-60-9

$$$$
S9000 7,8-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (686)
4175

>  <Formula> (686)
C10H8O4

>  <MolWeight> (686)
192.16812

>  <Cat> (686)
S9000

>  <Name> (686)
7,8-Dihydroxy-4-methylcoumarin

>  <Form> (686)
free base

>  <CAS> (686)
2107-77-9

$$$$
S9001 Malic acid.cdx
csChFnd80/07312111582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (687)
4176

>  <Formula> (687)
C4H6O5

>  <MolWeight> (687)
134.08744

>  <Cat> (687)
S9001

>  <Name> (687)
Malic acid

>  <Form> (687)
free base

>  <CAS> (687)
6915-15-7

$$$$

csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9068    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (688)
4178

>  <Formula> (688)
C11H12O3

>  <MolWeight> (688)
192.21118

>  <Cat> (688)
S5834

>  <Name> (688)
p-Coumaric acid ethyl ester

>  <Synonyms> (688)
N/A

>  <Target> (688)
Immunology & Inflamm

>  <Form> (688)
ethyl ester

>  <CAS> (688)
7362-39-2

>  <URL> (688)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (689)
4179

>  <Formula> (689)
C9H12O2

>  <MolWeight> (689)
152.19038

>  <Cat> (689)
S5835

>  <Name> (689)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (689)
N/A

>  <Target> (689)
Others

>  <Form> (689)
Free Base

>  <CAS> (689)
10210-17-0

>  <URL> (689)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/07312111582D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.4483    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9173    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5334    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1713    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693    2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5893    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    4.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2053    2.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (690)
4190

>  <Formula> (690)
C30H40O

>  <MolWeight> (690)
416.638

>  <Cat> (690)
S5846

>  <Name> (690)
Apocarotenal

>  <Synonyms> (690)
N/A

>  <Target> (690)
Vitamin

>  <Form> (690)
Free Base

>  <CAS> (690)
1107-26-2

>  <URL> (690)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (691)
4229

>  <Formula> (691)
C15H22O

>  <MolWeight> (691)
218.33458

>  <Cat> (691)
S5928

>  <Name> (691)
Zerumbone

>  <Synonyms> (691)
N/A

>  <Target> (691)
Others

>  <Form> (691)
Free Base

>  <CAS> (691)
471-05-6

>  <URL> (691)
http://www.selleckchem.com/products/zerumbone.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (692)
4275

>  <Formula> (692)
C6H12O5

>  <MolWeight> (692)
164.15648

>  <Cat> (692)
S9002

>  <Name> (692)
L-Fucose

>  <Form> (692)
free base

>  <CAS> (692)
2438-80-4

$$$$
S9003 (R)-(-)-Mandelic acid.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4253    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (693)
4276

>  <Formula> (693)
C8H8O3

>  <MolWeight> (693)
152.14732

>  <Cat> (693)
S9003

>  <Name> (693)
(R)-(-)-Mandelic acid

>  <Form> (693)
free base

>  <CAS> (693)
611-71-2

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (694)
4278

>  <Formula> (694)
C10H13N5O4

>  <MolWeight> (694)
267.24132

>  <Cat> (694)
S9007

>  <Name> (694)
2'-Deoxyguanosine

>  <Form> (694)
free base

>  <CAS> (694)
961-07-9

$$$$
S9011 Hederacoside D.cdx
csChFnd80/07312111582D

 78 86  0  0  0  0  0  0  0  0999 V2000
    6.0609    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2762    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    3.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2762    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    3.4921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6915    4.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1143    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1143    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3142    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5294    5.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3142    6.2764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8457    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8989    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7447    7.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (695)
4279

>  <Formula> (695)
C53H86O22

>  <MolWeight> (695)
1075.23674

>  <Cat> (695)
S9011

>  <Name> (695)
Hederacoside D

>  <CAS> (695)
760961-03-3

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (696)
4280

>  <Formula> (696)
C29H39NO9

>  <MolWeight> (696)
545.62126

>  <Cat> (696)
S9015

>  <Name> (696)
Homoharringtonine

>  <CAS> (696)
26833-87-4

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/07312111582D

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33289-85-9

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/07312111582D

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>  <Cat> (698)
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free base

>  <CAS> (698)
87205-99-0

$$$$
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>  <CAS> (699)
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$$$$
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 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
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 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (700)
4284

>  <Formula> (700)
C17H24O11

>  <MolWeight> (700)
404.36586

>  <Cat> (700)
S9026

>  <Name> (700)
Hastatoside

>  <Form> (700)
free base

>  <CAS> (700)
50816-24-5

$$$$
S9028 Cimifugin.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
 11  2  1  0  0  0  0
  2  5  1  0  0  0  0
 16  3  1  0  0  0  0
  8  4  1  0  0  0  0
 15  4  2  0  0  0  0
  5 10  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  6  0  0  0
 18 13  1  0  0  0  0
 17 14  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
>  <Mol_ID> (701)
4285

>  <Formula> (701)
C16H18O6

>  <MolWeight> (701)
306.31052

>  <Cat> (701)
S9028

>  <Name> (701)
Cimifugin

>  <Form> (701)
free base

>  <CAS> (701)
37921-38-3

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/07312111582D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (702)
4286

>  <Formula> (702)
C38H46O8

>  <MolWeight> (702)
630.76704

>  <Cat> (702)
S9031

>  <Name> (702)
Gambogenic acid

>  <Form> (702)
free base

>  <CAS> (702)
173932-75-7

$$$$

csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (703)
4287

>  <Formula> (703)
C22H36O3

>  <MolWeight> (703)
348.51944

>  <Cat> (703)
S9033

>  <Name> (703)
Incensole acetate

>  <Form> (703)
free base

>  <CAS> (703)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/07312111582D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
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 26 28  1  0  0  0  0
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57378-72-0

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S9043 6-Shogaol.cdx
csChFnd80/07312111582D

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S9045 Triptophenolide.cdx
csChFnd80/07312111582D

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>  <MolWeight> (709)
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>  <Form> (709)
free base

>  <CAS> (709)
62499-28-9

$$$$
S9050 Boldine.cdx
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>  <Cat> (710)
S9050

>  <Name> (710)
Boldine

>  <Form> (710)
free base

>  <CAS> (710)
476-70-0

$$$$
S9051 Asperulosid.cdx
csChFnd80/07312111582D

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4295

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>  <MolWeight> (711)
414.36068

>  <Cat> (711)
S9051

>  <Name> (711)
Asperulosid

>  <Form> (711)
free base

>  <CAS> (711)
14259-45-1

$$$$
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csChFnd80/07312111582D

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>  <Mol_ID> (712)
4296

>  <Formula> (712)
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>  <MolWeight> (712)
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>  <Cat> (712)
S9052

>  <Name> (712)
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>  <Form> (712)
free base

>  <CAS> (712)
495-02-3

$$$$
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M  END
>  <Mol_ID> (713)
4297

>  <Formula> (713)
C20H18O8

>  <MolWeight> (713)
386.35212

>  <Cat> (713)
S9053

>  <Name> (713)
Irisflorentin

>  <Form> (713)
free base

>  <CAS> (713)
41743-73-1

$$$$
S9054 Pectolinarin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (714)
4298

>  <Formula> (714)
C29H34O15

>  <MolWeight> (714)
622.57126

>  <Cat> (714)
S9054

>  <Name> (714)
Pectolinarin

>  <Form> (714)
free base

>  <CAS> (714)
28978-02-1

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/07312111582D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (715)
4299

>  <Formula> (715)
C26H22O10

>  <MolWeight> (715)
494.44688

>  <Cat> (715)
S9055

>  <Name> (715)
Salvianolic acid A

>  <Form> (715)
free base

>  <CAS> (715)
96574-01-5

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/07312111582D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (716)
4300

>  <Formula> (716)
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>  <MolWeight> (716)
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>  <Cat> (716)
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>  <Name> (716)
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>  <Form> (716)
free base

>  <CAS> (716)
1818546

$$$$
S9057 Sinigrin.cdx
csChFnd80/07312111582D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (717)
4301

>  <Formula> (717)
C10H16KNO9S2

>  <MolWeight> (717)
397.46364

>  <Cat> (717)
S9057

>  <Name> (717)
Sinigrin

>  <Form> (717)
free base

>  <CAS> (717)
3952-98-5

$$$$
S9058 Gallocatechin gallate.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (718)
4302

>  <Formula> (718)
C22H18O11

>  <MolWeight> (718)
458.37172

>  <Cat> (718)
S9058

>  <Name> (718)
Gallocatechin gallate

>  <Form> (718)
free base

>  <CAS> (718)
4233-96-9

$$$$
S9059 4'-O-Glucosylvitexin.cdx
csChFnd80/07312111582D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (719)
4303

>  <Formula> (719)
C27H30O15

>  <MolWeight> (719)
594.5181

>  <Cat> (719)
S9059

>  <Name> (719)
4'-O-Glucosylvitexin

>  <Form> (719)
free base

>  <CAS> (719)
38950-94-6

$$$$
S9060 Nystose.cdx
csChFnd80/07312111582D

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 13  7  1  1  0  0  0
  8 14  1  1  0  0  0
  8  9  1  0  0  0  0
  9 15  1  6  0  0  0
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 16 24  1  1  0  0  0
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 21 28  1  0  0  0  0
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 39 43  1  1  0  0  0
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 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (720)
4304

>  <Formula> (720)
C24H42O21

>  <MolWeight> (720)
666.57768

>  <Cat> (720)
S9060

>  <Name> (720)
Nystose

>  <Form> (720)
free base

>  <CAS> (720)
13133-07-8

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/07312111582D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4856    4.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9124    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3328    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320    4.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    7.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    8.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
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 11 41  1  0  0  0  0
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 14 26  1  0  0  0  0
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 15 25  1  1  0  0  0
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 27 28  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (721)
4305

>  <Formula> (721)
C27H32O16

>  <MolWeight> (721)
612.53338

>  <Cat> (721)
S9061

>  <Name> (721)
Hydroxy safflor yellow A

>  <Form> (721)
free base

>  <CAS> (721)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (722)
4306

>  <Formula> (722)
C6H13NO3

>  <MolWeight> (722)
147.17232

>  <Cat> (722)
S9062

>  <Name> (722)
4-Hydroxyisoleucine

>  <Form> (722)
free base

>  <CAS> (722)
781658-23-9

$$$$
S9063 Harringtonine.cdx
csChFnd80/07312111582D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2405    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (723)
4307

>  <Formula> (723)
C28H37NO9

>  <MolWeight> (723)
531.59468

>  <Cat> (723)
S9063

>  <Name> (723)
Harringtonine

>  <Form> (723)
free base

>  <CAS> (723)
26833-85-2

$$$$
S9064 Trilobatin.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0597    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6985   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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$$$$
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csChFnd80/07312111582D

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>  <Cat> (726)
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>  <Form> (726)
free base

>  <CAS> (726)
449733-84-0

$$$$
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csChFnd80/07312111582D

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M  END
>  <Mol_ID> (727)
4311

>  <Formula> (727)
C51H82O21

>  <MolWeight> (727)
1031.18418

>  <Cat> (727)
S9067

>  <Name> (727)
Pseudoprotodioscin

>  <Form> (727)
free base

>  <CAS> (727)
102115-79-7

$$$$
S9068 Trillin.cdx
csChFnd80/07312111582D

 46 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (728)
4312

>  <Formula> (728)
C33H52O8

>  <MolWeight> (728)
576.76118

>  <Cat> (728)
S9068

>  <Name> (728)
Trillin

>  <Form> (728)
free base

>  <CAS> (728)
14144-06-0

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (729)
4313

>  <Formula> (729)
C20H20ClNO4

>  <MolWeight> (729)
373.8301

>  <Cat> (729)
S9069

>  <Name> (729)
Jatrorrhizine chloride

>  <CAS> (729)
6681-15-8

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/07312111582D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (730)
4314

>  <Formula> (730)
C21H22O5

>  <MolWeight> (730)
354.39638

>  <Cat> (730)
S9070

>  <Name> (730)
Isoxanthohumol

>  <Form> (730)
free base

>  <CAS> (730)
70872-29-6

$$$$
S9071 Nootkatone.cdx
csChFnd80/07312111582D

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$$$$
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M  END
>  <Mol_ID> (735)
4320

>  <Formula> (735)
C29H36O16

>  <MolWeight> (735)
640.58654

>  <Cat> (735)
S9077

>  <Name> (735)
Plantamajoside

>  <Form> (735)
free base

>  <CAS> (735)
104777-68-6

$$$$
S9078 Epigoitrin.cdx
csChFnd80/07312111582D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (736)
4321

>  <Formula> (736)
C5H7NOS

>  <MolWeight> (736)
129.18018

>  <Cat> (736)
S9078

>  <Name> (736)
Epigoitrin

>  <Form> (736)
free base

>  <CAS> (736)
1072-93-1

$$$$
S9079 Ginsenoside Rb2.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (737)
4322

>  <Formula> (737)
C53H90O22

>  <MolWeight> (737)
1079.2685

>  <Cat> (737)
S9079

>  <Name> (737)
Ginsenoside Rb2

>  <Form> (737)
free base

>  <CAS> (737)
11021-13-9

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (738)
4323

>  <Formula> (738)
C21H20O6

>  <MolWeight> (738)
368.3799

>  <Cat> (738)
S9080

>  <Name> (738)
Anhydroicaritin

>  <Form> (738)
free base

>  <CAS> (738)
118525-40-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (739)
4324

>  <Formula> (739)
C59H96O26

>  <MolWeight> (739)
1221.37794

>  <Cat> (739)
S9081

>  <Name> (739)
Anemoside B4

>  <CAS> (739)
129741-57-7

$$$$
S9082 Manninotriose.cdx
csChFnd80/07312111582D

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13382-86-0

$$$$
S9083 Rhapontin.cdx
csChFnd80/07312111582D

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Rhapontin

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free base

>  <CAS> (741)
155-58-8

$$$$
S9084 Rhoifolin.cdx
csChFnd80/07312111582D

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4327

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578.5187

>  <Cat> (742)
S9084

>  <Name> (742)
Rhoifolin

>  <Form> (742)
free base

>  <CAS> (742)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/07312111582D

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4328

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>  <MolWeight> (743)
367.39514

>  <Cat> (743)
S9085

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Corynoline

>  <Form> (743)
free base

>  <CAS> (743)
18797-79-0

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (744)
4329

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C18H29NO3

>  <MolWeight> (744)
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>  <Cat> (744)
S9086

>  <Name> (744)
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>  <Form> (744)
free base

>  <CAS> (744)
19408-84-5

$$$$
S9087 Tenuifolin.cdx
csChFnd80/07312111582D

 51 56  0  0  0  0  0  0  0  0999 V2000
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    8.4743    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2570    5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1062    5.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3101    4.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    6.6145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3101    7.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8290    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5603    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8888    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1062    3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9536    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5275    9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3101    8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240   10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2241   10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6783    3.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9555    6.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7449    4.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3101    5.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8356    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    1.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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  3 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 17 23  1  1  0  0  0
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  3 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
 28 30  1  1  0  0  0
 28 31  1  6  0  0  0
  4 32  1  6  0  0  0
 10 33  1  6  0  0  0
 34 23  1  0  0  0  0
 23 35  2  0  0  0  0
  2 19  1  1  0  0  0
 36 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 36  1  0  0  0  0
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 40 43  1  1  0  0  0
 39 44  1  6  0  0  0
 18 45  1  1  0  0  0
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 46 47  1  0  0  0  0
  1 48  1  1  0  0  0
 24 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  2  0  0  0  0
M  END
>  <Mol_ID> (745)
4330

>  <Formula> (745)
C36H56O12

>  <MolWeight> (745)
680.82264

>  <Cat> (745)
S9087

>  <Name> (745)
Tenuifolin

>  <Form> (745)
free base

>  <CAS> (745)
20183-47-5

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 27 19  2  0  0  0  0
 18 28  2  0  0  0  0
 15 30  2  0  0  0  0
 31 12  2  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 32  1  1  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (746)
4331

>  <Formula> (746)
C22H22O10

>  <MolWeight> (746)
446.40408

>  <Cat> (746)
S9088

>  <Name> (746)
Calycosin-7-O-beta-D-glucoside

>  <Form> (746)
free base

>  <CAS> (746)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (747)
4332

>  <Formula> (747)
C20H24NO4+

>  <MolWeight> (747)
342.40886

>  <Cat> (747)
S9089

>  <Name> (747)
Magnoflorine

>  <Form> (747)
free base

>  <CAS> (747)
88273

$$$$
S9090 Corilagin.cdx
csChFnd80/07312111582D

 45 49  0  0  0  0  0  0  0  0999 V2000
    6.8481    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976    6.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    3.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581    1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    7.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    7.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    3.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3814    6.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481    5.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    6.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    9.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266    7.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2457    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616    8.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1260    8.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1260   10.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5840    9.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8619    7.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504    7.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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$$$$
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csChFnd80/07312111582D

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csChFnd80/07312111582D

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M  END
>  <Mol_ID> (753)
4338

>  <Formula> (753)
C30H45ClO6

>  <MolWeight> (753)
537.1277

>  <Cat> (753)
S9095

>  <Name> (753)
Senegenin

>  <Form> (753)
free base

>  <CAS> (753)
2469-34-3

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/07312111582D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (754)
4339

>  <Formula> (754)
C32H50O5

>  <MolWeight> (754)
514.7364

>  <Cat> (754)
S9097

>  <Name> (754)
Alisol B Acetate

>  <Form> (754)
free base

>  <CAS> (754)
26575-95-1

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (755)
4340

>  <Formula> (755)
C20H22O4

>  <MolWeight> (755)
326.38628

>  <Cat> (755)
S9098

>  <Name> (755)
Dehydrodiisoeugenol

>  <Form> (755)
free base

>  <CAS> (755)
2680-81-1

$$$$
S9099 Orientin.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (756)
4341

>  <Formula> (756)
C21H20O11

>  <MolWeight> (756)
448.3769

>  <Cat> (756)
S9099

>  <Name> (756)
Orientin

>  <Form> (756)
free base

>  <CAS> (756)
28608-75-5

$$$$
S9100 Fraxinellone.cdx
csChFnd80/07312111582D

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$$$$

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30220-46-3

$$$$
S9102 Magnolin.cdx
csChFnd80/07312111582D

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31008-18-1

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>  <Cat> (760)
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free base

>  <CAS> (760)
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39432-56-9

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40957-83-3

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>  <Formula> (763)
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>  <Form> (763)
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>  <CAS> (763)
41059-79-4

$$$$
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52949-83-4

$$$$
S9120 Scutellarein.cdx
csChFnd80/07312111582D

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529-53-3

$$$$
S9121 Irigenin.cdx
csChFnd80/07312111582D

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free base

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548-76-5

$$$$
S9123 Eriodictyol.cdx
csChFnd80/07312111582D

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4361

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C15H12O6

>  <MolWeight> (775)
288.25218

>  <Cat> (775)
S9123

>  <Name> (775)
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>  <Form> (775)
free base

>  <CAS> (775)
552-58-9

$$$$
S9125 Apigetrin.cdx
csChFnd80/07312111582D

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>  <MolWeight> (776)
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>  <Cat> (776)
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free base

>  <CAS> (776)
578-74-5

$$$$
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csChFnd80/07312111582D

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>  <Form> (777)
free base

>  <CAS> (777)
58546-54-6

$$$$
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Carnosol

>  <Form> (778)
free base

>  <CAS> (778)
5957-80-2

$$$$
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>  <Formula> (779)
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>  <MolWeight> (779)
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>  <Cat> (779)
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>  <Name> (779)
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>  <Form> (779)
free base

>  <CAS> (779)
63223-86-9

$$$$
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csChFnd80/07312111582D

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64849-39-4

$$$$
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    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    3.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    1.7737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    1.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2219    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    3.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6163    4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (781)
4367

>  <Formula> (781)
C15H24O10

>  <MolWeight> (781)
364.34506

>  <Cat> (781)
S9132

>  <Name> (781)
Harpagide

>  <Form> (781)
free base

>  <CAS> (781)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/07312111582D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (782)
4368

>  <Formula> (782)
C22H18O12

>  <MolWeight> (782)
474.37112

>  <Cat> (782)
S9133

>  <Name> (782)
Chicoric acid

>  <Form> (782)
free base

>  <CAS> (782)
70831-56-0

$$$$
S9134 Spinosin.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.3281    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158    4.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8880    4.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    7.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5411    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    6.9575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7546    6.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    4.2316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1812    6.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1814    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    7.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8880    6.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    7.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    9.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    6.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8818    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763    9.7881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5411    7.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3935    7.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    4.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3933    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213    6.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    6.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    7.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8531    8.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8534    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6234    9.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   11.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    9.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   11.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    8.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    5.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  6  1  2  0  0  0  0
 18  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
 11  3  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 10  4  2  0  0  0  0
  5 15  1  1  0  0  0
  9  5  1  0  0  0  0
 17  5  1  0  0  0  0
 26  6  1  0  0  0  0
 13  7  1  0  0  0  0
 25  7  2  0  0  0  0
 21  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
 10 23  1  0  0  0  0
 19 11  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  2  0  0  0  0
 24 12  1  0  0  0  0
 16 12  1  0  0  0  0
 14 30  1  1  0  0  0
 20 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 33 18  1  0  0  0  0
 19 31  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 37  1  6  0  0  0
 22 38  1  1  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 36 28  2  0  0  0  0
 35 29  1  0  0  0  0
 42 33  1  0  0  0  0
 34 35  2  0  0  0  0
 39 34  1  0  0  0  0
 34 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
  9 43  1  6  0  0  0
M  END
>  <Mol_ID> (783)
4369

>  <Formula> (783)
C28H32O15

>  <MolWeight> (783)
608.54468

>  <Cat> (783)
S9134

>  <Name> (783)
Spinosin

>  <Form> (783)
free base

>  <CAS> (783)
72063-39-9

$$$$
S9135 Artemisic acid.cdx
csChFnd80/07312111582D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    4.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (784)
4370

>  <Formula> (784)
C15H22O2

>  <MolWeight> (784)
234.33398

>  <Cat> (784)
S9135

>  <Name> (784)
Artemisic acid

>  <Form> (784)
free base

>  <CAS> (784)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (785)
4371

>  <Formula> (785)
C16H18O9

>  <MolWeight> (785)
354.30872

>  <Cat> (785)
S9136

>  <Name> (785)
Neochlorogenic acid

>  <Form> (785)
free base

>  <CAS> (785)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 18 16  1  0  0  0  0
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M  END
>  <Mol_ID> (786)
4372

>  <Formula> (786)
C18H22O5

>  <MolWeight> (786)
318.36428

>  <Cat> (786)
S9137

>  <Name> (786)
Erianin

>  <Form> (786)
free base

>  <CAS> (786)
95041-90-0

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (787)
4373

>  <Formula> (787)
C41H62O13

>  <MolWeight> (787)
762.92318

>  <Cat> (787)
S9138

>  <Name> (787)
Picfeltarraenin IA

>  <Form> (787)
free base

>  <CAS> (787)
97230-47-2

$$$$
S9139 5-Methyl-7-methoxyisoflavone.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8338    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (788)
4374

>  <Formula> (788)
C17H14O3

>  <MolWeight> (788)
266.29126

>  <Cat> (788)
S9139

>  <Name> (788)
5-Methyl-7-methoxyisoflavone

>  <Form> (788)
free base

>  <CAS> (788)
82517-12-2

$$$$
S9140 Pulegone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (789)
4375

>  <Formula> (789)
C10H16O

>  <MolWeight> (789)
152.23344

>  <Cat> (789)
S9140

>  <Name> (789)
Pulegone

>  <Form> (789)
free base

>  <CAS> (789)
89-82-7

$$$$
S9141 Berbamine.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (790)
4376

>  <Formula> (790)
C37H40N2O6

>  <MolWeight> (790)
608.7233

>  <Cat> (790)
S9141

>  <Name> (790)
Berbamine

>  <Form> (790)
free base

>  <CAS> (790)
478-61-5

$$$$
S9142 Sparteine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (791)
4377

>  <Formula> (791)
C15H26N2

>  <MolWeight> (791)
234.38034

>  <Cat> (791)
S9142

>  <Name> (791)
Sparteine

>  <Form> (791)
free base

>  <CAS> (791)
492-08-0

$$$$
S9143 Ammonium Glycyrrhizate.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (792)
4378

>  <Formula> (792)
C42H65NO16

>  <MolWeight> (792)
839.9626

>  <Cat> (792)
S9143

>  <Name> (792)
Ammonium Glycyrrhizate

>  <Form> (792)
free base

>  <CAS> (792)
53956-04-0

$$$$
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csChFnd80/07312111582D

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107534-93-0

$$$$
S9148 Peiminine.cdx
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free base

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18059-10-4

$$$$
S9149 Benzoylpaeoniflorin.cdx
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38642-49-8

$$$$
S9150 Daurisoline.cdx
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (796)
4382

>  <Formula> (796)
C37H42N2O6

>  <MolWeight> (796)
610.73918

>  <Cat> (796)
S9150

>  <Name> (796)
Daurisoline

>  <Form> (796)
free base

>  <CAS> (796)
70553-76-3

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2651    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.8737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    4.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7434    5.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455    3.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6398    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    6.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    9.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    8.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    6.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4  9  1  0  0  0  0
 13 16  1  0  0  0  0
  5  6  1  0  0  0  0
 13 17  1  0  0  0  0
  6  7  1  0  0  0  0
 15 18  1  6  0  0  0
  7  8  1  0  0  0  0
 14 19  1  6  0  0  0
  8  9  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 10  2  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 12  2  2  0  0  0  0
 22 24  1  0  0  0  0
  5 11  2  0  0  0  0
 19 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  1  0  0  0  0
 26 28  2  0  0  0  0
 11 15  1  0  0  0  0
 28 29  1  0  0  0  0
 12  1  1  0  0  0  0
 25 30  2  0  0  0  0
  1 13  1  0  0  0  0
 20 31  2  0  0  0  0
M  END
>  <Mol_ID> (797)
4383

>  <Formula> (797)
C24H28O7

>  <MolWeight> (797)
428.47492

>  <Cat> (797)
S9151

>  <Name> (797)
Praeruptorin E

>  <Form> (797)
free base

>  <CAS> (797)
78478-28-1

$$$$
S9152 Epiberberine.cdx
csChFnd80/07312111582D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 15 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  2  0  0  0  0
  2 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (798)
4384

>  <Formula> (798)
C20H18NO4+

>  <MolWeight> (798)
336.36122

>  <Cat> (798)
S9152

>  <Name> (798)
Epiberberine

>  <Form> (798)
free base

>  <CAS> (798)
1816598

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1947    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013    2.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0291    3.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0344    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    4.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    6.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    5.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2294    4.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4356    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6696    4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    7.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    6.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6722    5.4970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7542    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    8.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    9.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643    4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 16  1  1  0  0  0
 21 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 17  1  1  0  0  0
 22 18  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 28 25  1  1  0  0  0
 25 35  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 31 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (799)
4385

>  <Formula> (799)
C30H48O2

>  <MolWeight> (799)
440.70092

>  <Cat> (799)
S9153

>  <Name> (799)
Betulinicaldehyde

>  <Form> (799)
free base

>  <CAS> (799)
13159-28-9

$$$$
S9154 Chelidonine.cdx
csChFnd80/07312111582D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
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  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
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M  END
>  <Mol_ID> (800)
4386

>  <Formula> (800)
C20H19NO5

>  <MolWeight> (800)
353.36856

>  <Cat> (800)
S9154

>  <Name> (800)
Chelidonine

>  <Form> (800)
free base

>  <CAS> (800)
476-32-4

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (801)
4387

>  <Formula> (801)
C17H14O7

>  <MolWeight> (801)
330.28886

>  <Cat> (801)
S9155

>  <Name> (801)
Aurantio-obtusin

>  <Form> (801)
free base

>  <CAS> (801)
67979-25-3

$$$$
S9159 Momordin Ic.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (802)
4388

>  <Formula> (802)
C41H64O13

>  <MolWeight> (802)
764.93906

>  <Cat> (802)
S9159

>  <Name> (802)
Momordin Ic

>  <Form> (802)
free base

>  <CAS> (802)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/07312111582D

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35286-58-9

$$$$
S9162 Rubimaillin.cdx
csChFnd80/07312111582D

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C17H16O4

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Rubimaillin

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55481-88-4

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (805)
4391

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free base

>  <CAS> (805)
500-65-2

$$$$
S9164 Curdione.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (806)
4392

>  <Formula> (806)
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>  <MolWeight> (806)
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>  <Cat> (806)
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free base

>  <CAS> (806)
13657-68-6

$$$$
S9166 Griffonilide.cdx
csChFnd80/07312111582D

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>  <MolWeight> (807)
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free base

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61371-55-9

$$$$
S9167 Columbin.cdx
csChFnd80/07312111582D

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>  <Formula> (808)
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>  <Name> (808)
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>  <Form> (808)
free base

>  <CAS> (808)
546-97-4

$$$$
S9168 Periplogenin.cdx
csChFnd80/07312111582D

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514-39-6

$$$$
S9170 Engeletin.cdx
csChFnd80/07312111582D

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572-31-6

$$$$
S9171 Harpagoside.cdx
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>  <Cat> (811)
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19210-12-9

$$$$
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csChFnd80/07312111582D

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>  <Cat> (812)
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>  <Form> (812)
free base

>  <CAS> (812)
6873-13-8

$$$$
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M  END
>  <Mol_ID> (813)
4399

>  <Formula> (813)
C21H26O10

>  <MolWeight> (813)
438.42514

>  <Cat> (813)
S9173

>  <Name> (813)
Sec-O-Glucosylhamaudol

>  <Form> (813)
free base

>  <CAS> (813)
80681-44-3

$$$$
S9176 Pimpinellin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (814)
4401

>  <Formula> (814)
C13H10O5

>  <MolWeight> (814)
246.2155

>  <Cat> (814)
S9176

>  <Name> (814)
Pimpinellin

>  <CAS> (814)
131-12-4

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/07312111582D

 25 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (815)
4402

>  <Formula> (815)
C17H24N2O5S

>  <MolWeight> (815)
368.44786

>  <Cat> (815)
S9178

>  <Name> (815)
Sinapine thiocyanate

>  <Form> (815)
free base

>  <CAS> (815)
7431-77-8

$$$$
S9180 Tussilagone.cdx
csChFnd80/07312111582D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (816)
4404

>  <Formula> (816)
C23H34O5

>  <MolWeight> (816)
390.51306

>  <Cat> (816)
S9180

>  <Name> (816)
Tussilagone

>  <Form> (816)
free base

>  <CAS> (816)
104012-37-5

$$$$
S9181 Periplocin.cdx
csChFnd80/07312111582D

 51 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (817)
4405

>  <Formula> (817)
C36H56O13

>  <MolWeight> (817)
696.82204

>  <Cat> (817)
S9181

>  <Name> (817)
Periplocin

>  <Form> (817)
free base

>  <CAS> (817)
13137-64-9

$$$$
S9182 Crebanine.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (818)
4406

>  <Formula> (818)
C20H21NO4

>  <MolWeight> (818)
339.38504

>  <Cat> (818)
S9182

>  <Name> (818)
Crebanine

>  <Form> (818)
free base

>  <CAS> (818)
25127-29-1

$$$$
S9183 Ruscogenin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (819)
4407

>  <Formula> (819)
C27H42O4

>  <MolWeight> (819)
430.61998

>  <Cat> (819)
S9183

>  <Name> (819)
Ruscogenin

>  <Form> (819)
free base

>  <CAS> (819)
472-11-7

$$$$
S9184 Forsythoside B.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (820)
4408

>  <Formula> (820)
C34H44O19

>  <MolWeight> (820)
756.70176

>  <Cat> (820)
S9184

>  <Name> (820)
Forsythoside B

>  <Form> (820)
free base

>  <CAS> (820)
81525-13-5

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/07312111582D

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   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
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 10 16  1  0  0  0  0
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 16 20  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (821)
4409

>  <Formula> (821)
C21H18ClNO4

>  <MolWeight> (821)
383.82492

>  <Cat> (821)
S9185

>  <Name> (821)
Nitidine Chloride

>  <Form> (821)
free base

>  <CAS> (821)
13063-04-2

$$$$
S9186 Liensinine perchlorate.cdx
csChFnd80/07312111582D

 50 54  0  0  0  0  0  0  0  0999 V2000
   14.6147    7.4842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2147    7.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    8.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0147    7.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6147    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  1  2  0  0  0  0
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 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
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 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
  8 24  1  6  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 46 10  1  0  0  0  0
 29 10  1  0  0  0  0
 28 11  1  0  0  0  0
 45 11  1  0  0  0  0
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 18 12  1  0  0  0  0
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 32 14  1  0  0  0  0
 22 15  1  0  0  0  0
 15 31  1  0  0  0  0
 19 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 17  1  0  0  0  0
 27 17  2  0  0  0  0
 23 19  1  0  0  0  0
 37 19  1  0  0  0  0
 20 21  2  0  0  0  0
 38 20  1  0  0  0  0
 22 23  2  0  0  0  0
 39 23  1  0  0  0  0
 24 30  1  0  0  0  0
 34 25  1  0  0  0  0
 33 26  2  0  0  0  0
 40 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 29 32  1  0  0  0  0
 35 30  2  0  0  0  0
 35 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 36 43  2  0  0  0  0
 47 36  1  0  0  0  0
 44 36  1  0  0  0  0
 50 37  1  0  0  0  0
 49 38  1  0  0  0  0
 48 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  2  0  0  0  0
M  END
>  <Mol_ID> (822)
4410

>  <Formula> (822)
C37H43ClN2O10

>  <MolWeight> (822)
711.19772

>  <Cat> (822)
S9186

>  <Name> (822)
Liensinine perchlorate

>  <Form> (822)
free base

>  <CAS> (822)
2385-63-9

$$$$
S9188 Magnoflorinechloride.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3593    1.2649    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
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 13 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (823)
4411

>  <Formula> (823)
C20H24ClNO4

>  <MolWeight> (823)
377.86186

>  <Cat> (823)
S9188

>  <Name> (823)
Magnoflorinechloride

>  <Form> (823)
free base

>  <CAS> (823)
6681-18-1

$$$$
S9189 Oroxin A.cdx
csChFnd80/07312111582D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (824)
4412

>  <Formula> (824)
C21H20O10

>  <MolWeight> (824)
432.3775

>  <Cat> (824)
S9189

>  <Name> (824)
Oroxin A

>  <Form> (824)
free base

>  <CAS> (824)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/07312111582D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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3681-93-4

$$$$
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csChFnd80/07312111582D

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>  <CAS> (827)
483-90-9

$$$$
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>  <CAS> (828)
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$$$$
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M  END
>  <Mol_ID> (829)
4419

>  <Formula> (829)
C16H12O5

>  <MolWeight> (829)
284.26348

>  <Cat> (829)
S9204

>  <Name> (829)
Oroxylin A

>  <Form> (829)
free base

>  <CAS> (829)
480-11-5

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (830)
4420

>  <Formula> (830)
C16H12O6

>  <MolWeight> (830)
300.26288

>  <Cat> (830)
S9205

>  <Name> (830)
Hydroxygenkwanin

>  <Form> (830)
free base

>  <CAS> (830)
20243-59-8

$$$$
S9206 Hydroprotopine.cdx
csChFnd80/07312111582D

 26 31  0  0  0  0  0  0  0  0999 V2000
    2.1481    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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  1 19  1  0  0  0  0
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 21  2  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (831)
4421

>  <Formula> (831)
C20H20NO5+

>  <MolWeight> (831)
354.3765

>  <Cat> (831)
S9206

>  <Name> (831)
Hydroprotopine

>  <Form> (831)
free base

>  <CAS> (831)
128397-41-1

$$$$
S9209 Tritetradecanoin.cdx
csChFnd80/07312111582D

 51 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (832)
4422

>  <Formula> (832)
C45H86O6

>  <MolWeight> (832)
723.16074

>  <Cat> (832)
S9209

>  <Name> (832)
Tritetradecanoin

>  <Form> (832)
free base

>  <CAS> (832)
555-45-3

$$$$
S9211 Eriocitrin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (833)
4423

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>  <MolWeight> (833)
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>  <Name> (833)
Eriocitrin

>  <Form> (833)
free base

>  <CAS> (833)
13463-28-0

$$$$
S9212 Melamine.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (834)
4424

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>  <MolWeight> (834)
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>  <Cat> (834)
S9212

>  <Name> (834)
Melamine

>  <Form> (834)
free base

>  <CAS> (834)
108-78-1

$$$$
S9217 Complanatuside.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (835)
4425

>  <Formula> (835)
C28H32O16

>  <MolWeight> (835)
624.54408

>  <Cat> (835)
S9217

>  <Name> (835)
Complanatuside

>  <Form> (835)
free base

>  <CAS> (835)
116183-66-5

$$$$
S9218 Phytolaccagenin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (836)
4426

>  <Formula> (836)
C31H48O7

>  <MolWeight> (836)
532.70862

>  <Cat> (836)
S9218

>  <Name> (836)
Phytolaccagenin

>  <Form> (836)
free base

>  <CAS> (836)
1802-12-6

$$$$
S9219 Huperzine B.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (837)
4427

>  <Formula> (837)
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>  <MolWeight> (837)
256.3428

>  <Cat> (837)
S9219

>  <Name> (837)
Huperzine B

>  <Form> (837)
free base

>  <CAS> (837)
103548-82-9

$$$$
S9220 Stylopine hydrochloride.cdx
csChFnd80/07312111582D

 26 30  0  0  0  0  0  0  0  0999 V2000
   10.7605    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5834    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    4.8659    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
  6 25  1  6  0  0  0
M  END
>  <Mol_ID> (838)
4428

>  <Formula> (838)
C19H18ClNO4

>  <MolWeight> (838)
359.80352

>  <Cat> (838)
S9220

>  <Name> (838)
Stylopine hydrochloride

>  <Form> (838)
free base

>  <CAS> (838)
96087-21-7

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/07312111582D

 65 69  0  0  0  0  0  0  0  0999 V2000
   17.7350   10.9481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9443   10.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1558   10.9415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1612   12.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9448   13.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7300   12.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5793    6.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5723    5.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7818    4.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9991    5.4762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0062    6.8785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7960    7.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    2.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4361    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8471    1.3954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0499    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    2.7832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    5.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    4.8669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4825    3.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6709    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7184    5.5485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9145    4.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1296    5.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1669    6.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9782    7.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    6.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828    4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3701    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    6.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9014    6.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5723    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2145    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2072    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8174    9.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371   14.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3629   10.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3702   13.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5185   11.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9371    8.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1538   15.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207   15.1486    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9836    2.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5507    2.6906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8443   15.1251    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   12.8545    2.6553    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 16  1  0  0  0  0
 13 35  1  6  0  0  0
 17 18  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1  2  1  0  0  0  0
 23 38  2  0  0  0  0
  1  6  1  0  0  0  0
 31 39  1  0  0  0  0
  2  3  1  0  0  0  0
 31 40  1  0  0  0  0
 17 21  1  0  0  0  0
 32 41  1  6  0  0  0
 18 19  1  0  0  0  0
 29 42  1  6  0  0  0
 19 20  1  0  0  0  0
 26 43  1  6  0  0  0
 20 22  1  0  0  0  0
 17 44  1  6  0  0  0
 21 22  1  0  0  0  0
 18 45  1  6  0  0  0
  3  4  1  0  0  0  0
 13 46  1  1  0  0  0
  7 12  1  0  0  0  0
 22 47  1  1  0  0  0
  8  9  1  0  0  0  0
 25 48  1  1  0  0  0
  9 10  1  0  0  0  0
 30 49  1  1  0  0  0
 41  7  1  0  0  0  0
 21 24  2  0  0  0  0
  9 50  1  1  0  0  0
 22 26  1  0  0  0  0
  7 51  1  1  0  0  0
 25 23  1  0  0  0  0
 11 52  1  1  0  0  0
 23 24  1  0  0  0  0
 10 53  1  6  0  0  0
 25 26  1  0  0  0  0
 12 54  1  6  0  0  0
 54  1  1  0  0  0  0
 10 11  1  0  0  0  0
  5 55  1  6  0  0  0
 11 12  1  0  0  0  0
  3 56  1  6  0  0  0
 13 14  1  0  0  0  0
  4 57  1  1  0  0  0
  4  5  1  0  0  0  0
  1 58  1  1  0  0  0
 25 29  1  0  0  0  0
  2 59  1  1  0  0  0
 26 27  1  0  0  0  0
 55 60  2  0  0  0  0
 27 28  1  0  0  0  0
 55 61  1  0  0  0  0
 28 30  1  0  0  0  0
 50 62  2  0  0  0  0
 29 30  1  0  0  0  0
 50 63  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (839)
4430

>  <Formula> (839)
C42H60K2O16

>  <MolWeight> (839)
899.1128

>  <Cat> (839)
S9222

>  <Name> (839)
Dipotassium glycyrrhizinate

>  <Form> (839)
free base

>  <CAS> (839)
68797-35-3

$$$$
S9223 Talatisamine.cdx
csChFnd80/07312111582D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.3835    5.8445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3835    4.6606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3835    7.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3796    6.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3329    6.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3329    4.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3501    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    4.2069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7459    5.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    6.3573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2218    7.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    5.2772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3058    5.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501    7.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3413    8.3399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7385    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    1.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413    6.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    7.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2413    7.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    8.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8750    8.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    3.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    7.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    6.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    9.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  6  0  0  0
  9 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  1  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  6  0  0  0
 19 20  1  0  0  0  0
 20 27  1  0  0  0  0
 20 35  1  1  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (840)
4431

>  <Formula> (840)
C24H39NO5

>  <MolWeight> (840)
421.57016

>  <Cat> (840)
S9223

>  <Name> (840)
Talatisamine

>  <Form> (840)
free base

>  <CAS> (840)
20501-56-8

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/07312111582D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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786593-06-4

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11031-45-1

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41093-60-1

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$$$$
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S9229 Linderane.cdx
csChFnd80/07312111582D

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13476-25-0

$$$$
S9230 Vaccarin.cdx
csChFnd80/07312111582D

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>  <Cat> (847)
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>  <CAS> (847)
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$$$$
S9231 Schisanhenol.cdx
csChFnd80/07312111582D

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csChFnd80/07312111582D

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M  END
>  <Mol_ID> (849)
4442

>  <Formula> (849)
C27H43NO3

>  <MolWeight> (849)
429.63522

>  <Cat> (849)
S9233

>  <Name> (849)
Imperialine

>  <Form> (849)
free base

>  <CAS> (849)
61825-98-7

$$$$
S9234 Schaftoside.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (850)
4443

>  <Formula> (850)
C26H28O14

>  <MolWeight> (850)
564.49212

>  <Cat> (850)
S9234

>  <Name> (850)
Schaftoside

>  <CAS> (850)
51938-32-0

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/07312111582D

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 14  2  1  0  0  0  0
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 12  9  1  0  0  0  0
M  END
>  <Mol_ID> (851)
4444

>  <Formula> (851)
C15H22O

>  <MolWeight> (851)
218.33458

>  <Cat> (851)
S9236

>  <Name> (851)
¦Á-Cyperone

>  <Form> (851)
free base

>  <CAS> (851)
473-08-5

$$$$
S9238 Polygalic acid.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (852)
4445

>  <Formula> (852)
C29H44O6

>  <MolWeight> (852)
488.65606

>  <Cat> (852)
S9238

>  <Name> (852)
Polygalic acid

>  <Form> (852)
free base

>  <CAS> (852)
1260-04-4

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/07312111582D

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$$$$
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csChFnd80/07312111582D

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Isofraxidin

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free base

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486-21-5

$$$$
S9241 Polygalaxanthone III.cdx
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4448

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C25H28O15

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>  <Cat> (855)
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>  <Form> (855)
free base

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162857-78-5

$$$$
S9242 Narirutin.cdx
csChFnd80/07312111582D

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>  <MolWeight> (856)
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>  <Cat> (856)
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$$$$
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (857)
4450

>  <Formula> (857)
C16H16O6

>  <MolWeight> (857)
304.29464

>  <Cat> (857)
S9243

>  <Name> (857)
Protosappanin B

>  <CAS> (857)
102036-29-3

$$$$
S9245 Phellodendrine chloride.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2846    3.6106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5048    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847    2.2110    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.0684    4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0684    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2847    0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 15  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (858)
4451

>  <Formula> (858)
C20H24ClNO4

>  <MolWeight> (858)
377.86186

>  <Cat> (858)
S9245

>  <Name> (858)
Phellodendrine chloride

>  <Form> (858)
free base

>  <CAS> (858)
104112-82-5

$$$$
S9246 Tiliroside.cdx
csChFnd80/07312111582D

 43 47  0  0  0  0  0  0  0  0999 V2000
   13.3284    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    8.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1210    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109    9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968   10.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9640    8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3384    3.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1781    7.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 12  6  1  6  0  0  0
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 10 16  1  0  0  0  0
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 13 19  2  0  0  0  0
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 18 24  1  0  0  0  0
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 20 21  1  0  0  0  0
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 27 30  1  6  0  0  0
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 31 32  1  0  0  0  0
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 36 38  2  0  0  0  0
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 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  6  0  0  0
M  END
>  <Mol_ID> (859)
4452

>  <Formula> (859)
C30H26O13

>  <MolWeight> (859)
594.51964

>  <Cat> (859)
S9246

>  <Name> (859)
Tiliroside

>  <Form> (859)
free base

>  <CAS> (859)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
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 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
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 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (860)
4453

>  <Formula> (860)
C21H20O11

>  <MolWeight> (860)
448.3769

>  <Cat> (860)
S9248

>  <Name> (860)
Homoorientin

>  <CAS> (860)
4261-42-1

$$$$
S9249 Securinine.cdx
csChFnd80/07312111582D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Cat> (861)
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>  <Form> (861)
free base

>  <CAS> (861)
5610-40-2

$$$$
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csChFnd80/07312111582D

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>  <MolWeight> (862)
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>  <Cat> (862)
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>  <Name> (862)
Isosilybin

>  <Form> (862)
free base

>  <CAS> (862)
72581-71-6

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (863)
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>  <Formula> (863)
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>  <MolWeight> (863)
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>  <Cat> (863)
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>  <Form> (863)
free base

>  <CAS> (863)
737-52-0

$$$$
S9252 Corydaline.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (864)
4457

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>  <MolWeight> (864)
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>  <Cat> (864)
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>  <Name> (864)
Corydaline

>  <Form> (864)
free base

>  <CAS> (864)
518-69-4

$$$$
S9253 Coixol.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (865)
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>  <Cat> (865)
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>  <Name> (865)
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free base

>  <CAS> (865)
532-91-2

$$$$
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csChFnd80/07312111582D

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>  <Mol_ID> (866)
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>  <Cat> (866)
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>  <CAS> (866)
93-39-0

$$$$
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csChFnd80/07312111582D

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M  END
>  <Mol_ID> (867)
4460

>  <Formula> (867)
C10H8O4

>  <MolWeight> (867)
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>  <Cat> (867)
S9255

>  <Name> (867)
Isoscopoletin

>  <Form> (867)
free base

>  <CAS> (867)
776-86-3

$$$$
S9256 Isobavachin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (868)
4461

>  <Formula> (868)
C20H20O4

>  <MolWeight> (868)
324.3704

>  <Cat> (868)
S9256

>  <Name> (868)
Isobavachin

>  <Form> (868)
free base

>  <CAS> (868)
31524-62-6

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/07312111582D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (869)
4462

>  <Formula> (869)
C18H18O6

>  <MolWeight> (869)
330.33192

>  <Cat> (869)
S9257

>  <Name> (869)
Acetylshikonin

>  <Form> (869)
free base

>  <CAS> (869)
24502-78-1

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/07312111582D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (870)
4463

>  <Formula> (870)
C20H23NO4

>  <MolWeight> (870)
341.40092

>  <Cat> (870)
S9258

>  <Name> (870)
(+)-Isocorynoline

>  <Form> (870)
free base

>  <CAS> (870)
475-67-2

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/07312111582D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (871)
4464

>  <Formula> (871)
C27H22O12

>  <MolWeight> (871)
538.45638

>  <Cat> (871)
S9259

>  <Name> (871)
Lithospermic acid

>  <Form> (871)
free base

>  <CAS> (871)
28831-65-4

$$$$
S9260 Nodakenin.cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
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Nodakenin

>  <Form> (872)
free base

>  <CAS> (872)
495-31-8

$$$$
S9263 3-n-Butylphathlide.cdx
csChFnd80/07312111582D

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free base

>  <CAS> (873)
6066-49-5

$$$$
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>  <Cat> (874)
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>  <Name> (874)
7-Epitaxol

>  <CAS> (874)
105454-04-4

$$$$
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   18.2533    2.1005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4428    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4428    4.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2533    4.9097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6513    4.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2407    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6703    2.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2977    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    8.3706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    9.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    8.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    6.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    6.2700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8464    6.9660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2148    9.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    6.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  1  0  0  0
 33 35  1  6  0  0  0
 32 36  1  6  0  0  0
 30 37  1  6  0  0  0
 38 35  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  1  0  0  0
 43 45  1  6  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 47 48  1  0  0  0  0
 49 23  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 51 55  1  1  0  0  0
 53 56  1  1  0  0  0
 52 57  1  6  0  0  0
 54 58  1  6  0  0  0
 55 59  1  0  0  0  0
M  END
>  <Mol_ID> (875)
4468

>  <Formula> (875)
C39H50O20

>  <MolWeight> (875)
838.8023

>  <Cat> (875)
S9267

>  <Name> (875)
Epimedin A

>  <CAS> (875)
110623-72-8

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8583    1.3602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    2.7654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4531    1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    3.9464    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6325    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    6.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    8.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    2.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    8.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 19 10  1  0  0  0  0
 11 12  2  0  0  0  0
 18 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
>  <Mol_ID> (876)
4469

>  <Formula> (876)
C17H15ClO7

>  <MolWeight> (876)
366.7498

>  <Cat> (876)
S9270

>  <Name> (876)
Dracohodin perochlorate

>  <Form> (876)
free base

>  <CAS> (876)
125536-25-6

$$$$
S9272 Koumine.cdx
csChFnd80/07312111582D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (877)
4470

>  <Formula> (877)
C20H22N2O

>  <MolWeight> (877)
306.40148

>  <Cat> (877)
S9272

>  <Name> (877)
Koumine

>  <Form> (877)
free base

>  <CAS> (877)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/07312111582D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (878)
4471

>  <Formula> (878)
C25H24O12

>  <MolWeight> (878)
516.45086

>  <Cat> (878)
S9274

>  <Name> (878)
Isochlorogenic acid B

>  <Form> (878)
free base

>  <CAS> (878)
14534-61-3

$$$$
S9275 Isoguanosine.cdx
csChFnd80/07312111582D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 15 18  1  1  0  0  0
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 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (879)
4472

>  <Formula> (879)
C10H13N5O5

>  <MolWeight> (879)
283.24072

>  <Cat> (879)
S9275

>  <Name> (879)
Isoguanosine

>  <Form> (879)
free base

>  <CAS> (879)
1818-71-9

$$$$
S9276 Alisol B.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
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 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
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 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
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 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
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 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (880)
4474

>  <Formula> (880)
C30H48O4

>  <MolWeight> (880)
472.69972

>  <Cat> (880)
S9276

>  <Name> (880)
Alisol B

>  <Form> (880)
free base

>  <CAS> (880)
18649-93-9

$$$$
S9277 Alisol A.cdx
csChFnd80/07312111582D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.4504    6.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 11  2  1  0  0  0  0
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 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
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 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
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  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
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  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
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 20 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (881)
4475

>  <Formula> (881)
C30H50O5

>  <MolWeight> (881)
490.715

>  <Cat> (881)
S9277

>  <Name> (881)
Alisol A

>  <Form> (881)
free base

>  <CAS> (881)
19885-10-0

$$$$

csChFnd80/07312111582D

 39 42  0  0  0  0  0  0  0  0999 V2000
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    1.2248    7.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4450   11.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   12.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 15 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 35 37  1  0  0  0  0
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 23 22  1  0  0  0  0
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M  END
>  <Mol_ID> (882)
4476

>  <Formula> (882)
C31H38O7

>  <MolWeight> (882)
522.62922

>  <Cat> (882)
S9279

>  <Name> (882)
Euphorbia factor L3

>  <Form> (882)
free base

>  <CAS> (882)
218916-52-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07312111582D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (883)
4477

>  <Formula> (883)
C20H18O5

>  <MolWeight> (883)
338.35392

>  <Cat> (883)
S9280

>  <Name> (883)
Demethoxycurcumin

>  <Form> (883)
free base

>  <CAS> (883)
22608-11-3

$$$$
S9281 Peimine.cdx
csChFnd80/07312111582D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.8370    4.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6279    3.4940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1425    5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    4.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    2.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    5.7153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    1.3939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4375    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    6.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2603    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6557    6.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6763    8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322    7.9619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4529    9.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276    9.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    7.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986    8.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   10.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039   10.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   11.7614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0120   11.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   13.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    2.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    3.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    0.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    6.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    5.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    8.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    9.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 19  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  0  0  0  0
 19 38  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (884)
4478

>  <Formula> (884)
C27H45NO3

>  <MolWeight> (884)
431.6511

>  <Cat> (884)
S9281

>  <Name> (884)
Peimine

>  <Form> (884)
free base

>  <CAS> (884)
23496-41-5

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/07312111582D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (885)
4479

>  <Formula> (885)
C25H24O12

>  <MolWeight> (885)
516.45086

>  <Cat> (885)
S9282

>  <Name> (885)
Isochlorogenic acid A

>  <Form> (885)
free base

>  <CAS> (885)
2450-53-5

$$$$
S9283 Aristolone.cdx
csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6123    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8248    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    4.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
 10 13  1  6  0  0  0
  9 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
  2 17  1  6  0  0  0
  1 18  1  6  0  0  0
M  END
>  <Mol_ID> (886)
4480

>  <Formula> (886)
C15H22O

>  <MolWeight> (886)
218.33458

>  <Cat> (886)
S9283

>  <Name> (886)
Aristolone

>  <Form> (886)
free base

>  <CAS> (886)
25274-27-5

$$$$
S9284 Aloesin.cdx
csChFnd80/07312111582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (887)
4481

>  <Formula> (887)
C19H22O9

>  <MolWeight> (887)
394.37258

>  <Cat> (887)
S9284

>  <Name> (887)
Aloesin

>  <Form> (887)
free base

>  <CAS> (887)
30861-27-9

$$$$
S9285 Fargesin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (888)
4482

>  <Formula> (888)
C21H22O6

>  <MolWeight> (888)
370.39578

>  <Cat> (888)
S9285

>  <Name> (888)
Fargesin

>  <Form> (888)
free base

>  <CAS> (888)
31008-19-2

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/07312111582D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
4483

>  <Formula> (889)
C20H18O4

>  <MolWeight> (889)
322.35452

>  <Cat> (889)
S9286

>  <Name> (889)
Neobavaisoflavone

>  <CAS> (889)
41060-15-5

$$$$
S9287 Genkwanin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (890)
4484

>  <Formula> (890)
C16H12O5

>  <MolWeight> (890)
284.26348

>  <Cat> (890)
S9287

>  <Name> (890)
Genkwanin

>  <Form> (890)
free base

>  <CAS> (890)
437-64-9

$$$$
S9288 Casticin.cdx
csChFnd80/07312111582D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (891)
4485

>  <Formula> (891)
C19H18O8

>  <MolWeight> (891)
374.34142

>  <Cat> (891)
S9288

>  <Name> (891)
Casticin

>  <Form> (891)
free base

>  <CAS> (891)
479-91-4

$$$$
S9289 Astragalin.cdx
csChFnd80/07312111582D

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S9292 Dictamnine.cdx
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>  <Formula> (897)
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>  <MolWeight> (897)
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>  <Cat> (897)
S9295

>  <Name> (897)
Dauricine

>  <Form> (897)
free base

>  <CAS> (897)
524-17-4

$$$$
S9297 Kirenol.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (898)
4492

>  <Formula> (898)
C20H34O4

>  <MolWeight> (898)
338.48156

>  <Cat> (898)
S9297

>  <Name> (898)
Kirenol

>  <Form> (898)
free base

>  <CAS> (898)
52659-56-0

$$$$
S9298 Corylin.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (899)
4493

>  <Formula> (899)
C20H16O4

>  <MolWeight> (899)
320.33864

>  <Cat> (899)
S9298

>  <Name> (899)
Corylin

>  <Form> (899)
free base

>  <CAS> (899)
53947-92-5

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/07312111582D

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>  <Mol_ID> (900)
4494

>  <Formula> (900)
C36H62O9

>  <MolWeight> (900)
638.87208

>  <Cat> (900)
S9299

>  <Name> (900)
Ginsenoside F1

>  <Form> (900)
free base

>  <CAS> (900)
53963-43-2

$$$$
S9301 Verbenalin.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (901)
4495

>  <Formula> (901)
C17H24O10

>  <MolWeight> (901)
388.36646

>  <Cat> (901)
S9301

>  <Name> (901)
Verbenalin

>  <Form> (901)
free base

>  <CAS> (901)
548-37-8

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (902)
4496

>  <Formula> (902)
C39H62O13

>  <MolWeight> (902)
738.90178

>  <Cat> (902)
S9302

>  <Name> (902)
Polyphyllin VI

>  <Form> (902)
free base

>  <CAS> (902)
55916-51-3

$$$$
S9303 Saikosaponin B2.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (903)
4497

>  <Formula> (903)
C42H68O13

>  <MolWeight> (903)
780.98152

>  <Cat> (903)
S9303

>  <Name> (903)
Saikosaponin B2

>  <Form> (903)
free base

>  <CAS> (903)
58316-41-9

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/07312111582D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (904)
4498

>  <Formula> (904)
C17H26O11

>  <MolWeight> (904)
406.38174

>  <Cat> (904)
S9307

>  <Name> (904)
Shanzhiside methyl ester

>  <Form> (904)
free base

>  <CAS> (904)
64421-28-9

$$$$
S9309 Micheliolide.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    6.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (905)
4499

>  <Formula> (905)
C15H20O3

>  <MolWeight> (905)
248.3175

>  <Cat> (905)
S9309

>  <Name> (905)
Micheliolide

>  <Form> (905)
free base

>  <CAS> (905)
68370-47-8

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    6.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    6.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    5.4191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    3.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5293    4.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5176    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6755    3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    6.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286    4.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0
 10  8  2  0  0  0  0
  8  5  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4  9  1  6  0  0  0
 15 18  1  1  0  0  0
  4 13  1  0  0  0  0
 16 19  1  6  0  0  0
  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
 19 23  1  0  0  0  0
  1  9  1  0  0  0  0
 18 24  1  0  0  0  0
  4 10  1  1  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (906)
4500

>  <Formula> (906)
C22H28N2O4

>  <MolWeight> (906)
384.46872

>  <Cat> (906)
S9310

>  <Name> (906)
Isorhychophylline

>  <Form> (906)
free base

>  <CAS> (906)
1811243

$$$$
S9311 Germacrone.cdx
csChFnd80/07312111582D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8773    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    4.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (907)
4501

>  <Formula> (907)
C15H22O

>  <MolWeight> (907)
218.33458

>  <Cat> (907)
S9311

>  <Name> (907)
Germacrone

>  <Form> (907)
free base

>  <CAS> (907)
6902-91-6

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/07312111582D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (908)
4502

>  <Formula> (908)
C21H21ClO11

>  <MolWeight> (908)
484.83784

>  <Cat> (908)
S9312

>  <Name> (908)
Cyanidin-3-O-glucoside chloride

>  <Form> (908)
free base

>  <CAS> (908)
7084-24-4

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8410    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8410    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9882    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0044    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6294    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
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 10 19  1  1  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (909)
4503

>  <Formula> (909)
C15H20O3

>  <MolWeight> (909)
248.3175

>  <Cat> (909)
S9313

>  <Name> (909)
Atractylenolide III

>  <Form> (909)
free base

>  <CAS> (909)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (910)
4504

>  <Formula> (910)
C15H20O2

>  <MolWeight> (910)
232.3181

>  <Cat> (910)
S9314

>  <Name> (910)
Atractylenolide II

>  <Form> (910)
free base

>  <CAS> (910)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/07312111582D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (911)
4505

>  <Formula> (911)
C21H22O7

>  <MolWeight> (911)
386.39518

>  <Cat> (911)
S9315

>  <Name> (911)
Praeruptorin A

>  <Form> (911)
free base

>  <CAS> (911)
73069-25-7

$$$$
S9317 Forsythoside A.cdx
csChFnd80/07312111582D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6359    5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    5.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    5.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6978    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    5.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1227    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    7.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    8.3982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5470    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7594    8.3986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9719    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9713   10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5467   10.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5463   11.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1216   10.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1237    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5484    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9732    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3982    3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2740    3.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  9  1  0  0  0  0
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 17 25  1  0  0  0  0
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 40 38  2  0  0  0  0
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 43 44  1  1  0  0  0
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M  END
>  <Mol_ID> (912)
4506

>  <Formula> (912)
C29H36O15

>  <MolWeight> (912)
624.58714

>  <Cat> (912)
S9317

>  <Name> (912)
Forsythoside A

>  <Form> (912)
free base

>  <CAS> (912)
79916-77-1

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/07312111582D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2142    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (913)
4507

>  <Formula> (913)
C36H62O9

>  <MolWeight> (913)
638.87208

>  <Cat> (913)
S9318

>  <Name> (913)
(20R)-Ginsenoside Rh1

>  <Form> (913)
free base

>  <CAS> (913)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (914)
4508

>  <Formula> (914)
C16H18O9

>  <MolWeight> (914)
354.30872

>  <Cat> (914)
S9319

>  <Name> (914)
Cryptochlorogenic acid

>  <Form> (914)
free base

>  <CAS> (914)
905-99-7

$$$$
S9320 Efetaal.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (915)
4509

>  <Formula> (915)
C12H18O2

>  <MolWeight> (915)
194.27012

>  <Cat> (915)
S9320

>  <Name> (915)
Efetaal

>  <CAS> (915)
239881

$$$$
S9321 Topotecan.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (916)
4510

>  <Formula> (916)
C23H23N3O5

>  <MolWeight> (916)
421.44582

>  <Cat> (916)
S9321

>  <Name> (916)
Topotecan

>  <Form> (916)
free base

>  <CAS> (916)
123948-87-8

$$$$
S9322 Neodiosmin.cdx
csChFnd80/07312111582D

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    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  6 12  1  0  0  0  0
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  8 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
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 20 24  1  1  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 28 24  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
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 29 35  1  1  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
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 37 40  1  0  0  0  0
 37 41  1  1  0  0  0
 39 42  1  1  0  0  0
 39 40  1  0  0  0  0
 40 43  1  6  0  0  0
M  END
>  <Mol_ID> (917)
4511

>  <Formula> (917)
C28H32O15

>  <MolWeight> (917)
608.54468

>  <Cat> (917)
S9322

>  <Name> (917)
Neodiosmin

>  <Form> (917)
free base

>  <CAS> (917)
38665-01-9

$$$$
S9324 Alnustone.cdx
csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (918)
4512

>  <Formula> (918)
C19H18O

>  <MolWeight> (918)
262.34562

>  <Cat> (918)
S9324

>  <Name> (918)
Alnustone

>  <Form> (918)
free base

>  <CAS> (918)
33457-62-4

$$$$
S9326 Scopolamine.cdx
csChFnd80/07312111582D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.5551    3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    2.3339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3052    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3366    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7200    0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4135    1.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8952    2.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1200    0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    3.2377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6203    1.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    7.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    6.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    5.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  1  0  0  0
  6  8  1  1  0  0  0
  4  9  1  1  0  0  0
  7  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
  2 10  1  6  0  0  0
  9 22  1  0  0  0  0
M  END
>  <Mol_ID> (919)
4513

>  <Formula> (919)
C17H21NO4

>  <MolWeight> (919)
303.35294

>  <Cat> (919)
S9326

>  <Name> (919)
Scopolamine

>  <Form> (919)
free base

>  <CAS> (919)
51-34-3

$$$$
S5371 Ajmaline.cdx
csChFnd80/07312111582D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (920)
4516

>  <Formula> (920)
C20H26N2O2

>  <MolWeight> (920)
326.43264

>  <Cat> (920)
S5371

>  <Name> (920)
Ajmaline

>  <Target> (920)
"Potassium Channel
Sodium Channel"

>  <Form> (920)
free base

>  <CAS> (920)
898839

>  <URL> (920)
http://selleckchem.com/products/.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/07312111582D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (921)
4526

>  <Formula> (921)
C20H30O

>  <MolWeight> (921)
286.4516

>  <Cat> (921)
S5592

>  <Name> (921)
Vitamin A

>  <Target> (921)
Others

>  <Form> (921)
free base

>  <CAS> (921)
68-26-8

>  <URL> (921)
http://selleckchem.com/products/.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (922)
4533

>  <Formula> (922)
C9H6O3

>  <MolWeight> (922)
162.14214

>  <Cat> (922)
S5548

>  <Name> (922)
7-Hydroxy-4-chromone

>  <Target> (922)
Src

>  <Form> (922)
free base

>  <CAS> (922)
59887-89-7

>  <URL> (922)
http://selleckchem.com/products/.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (923)
4536

>  <Formula> (923)
C7H8O2

>  <MolWeight> (923)
124.13722

>  <Cat> (923)
S5616

>  <Name> (923)
4-Methylcatechol

>  <Target> (923)
Others

>  <Form> (923)
free base

>  <CAS> (923)
452-86-8

>  <URL> (923)
http://selleckchem.com/products/.html

$$$$
S5391 ¦Á-Boswellic acid.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (924)
4542

>  <Formula> (924)
C30H48O3

>  <MolWeight> (924)
456.70032

>  <Cat> (924)
S5391

>  <Name> (924)
¦Á-Boswellic acid

>  <Target> (924)
Others

>  <Form> (924)
free base

>  <CAS> (924)
471-66-9 

>  <URL> (924)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (925)
4548

>  <Formula> (925)
C11H12O4

>  <MolWeight> (925)
208.21058

>  <Cat> (925)
S5640

>  <Name> (925)
Ethyl caffeate

>  <Target> (925)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (925)
102-37-4

>  <URL> (925)
http://selleckchem.com/products/.html

$$$$
S9501 Pedunculoside.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (926)
4551

>  <Formula> (926)
C36H58O10

>  <MolWeight> (926)
650.83972

>  <Cat> (926)
S9501

>  <Name> (926)
Pedunculoside

>  <Form> (926)
free base

>  <CAS> (926)
42719-32-4

$$$$
S5396 4'-Hydroxypropiophenone.cdx
csChFnd80/07312111582D

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M  END
>  <Mol_ID> (927)
4558

>  <Formula> (927)
C9H10O2

>  <MolWeight> (927)
150.1745

>  <Cat> (927)
S5396

>  <Name> (927)
4'-Hydroxypropiophenone

>  <Target> (927)
APE1

>  <Form> (927)
free base

>  <CAS> (927)
70-70-2 

>  <URL> (927)
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/07312111582D

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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (928)
4572

>  <Formula> (928)
C6H12O6

>  <MolWeight> (928)
180.15588

>  <Cat> (928)
S5387

>  <Name> (928)
D-Tagatose

>  <Target> (928)
Others

>  <Form> (928)
free base

>  <CAS> (928)
87-81-0 

>  <URL> (928)
http://selleckchem.com/products/.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/07312111582D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (929)
4574

>  <Formula> (929)
C18H18O5

>  <MolWeight> (929)
314.33252

>  <Cat> (929)
S5600

>  <Name> (929)
Flavokawain A

>  <Target> (929)
ABCG2

>  <Form> (929)
free base

>  <CAS> (929)
3420-72-2

>  <URL> (929)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/07312111582D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (930)
4592

>  <Formula> (930)
C20H18NO4+

>  <MolWeight> (930)
336.36122

>  <Cat> (930)
S9046

>  <Name> (930)
Berberine

>  <Form> (930)
free base

>  <CAS> (930)
2086-83-1

$$$$
S9027 Corynoxine.cdx
csChFnd80/07312111582D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  1  8  1  1  0  0  0
 12  1  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  1  0  0  0
 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
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 25 22  1  0  0  0  0
 27 26  1  0  0  0  0
  3 28  1  6  0  0  0
  2 29  2  0  0  0  0
M  END
>  <Mol_ID> (931)
4594

>  <Formula> (931)
C22H28N2O4

>  <MolWeight> (931)
384.46872

>  <Cat> (931)
S9027

>  <Name> (931)
Corynoxine

>  <Form> (931)
free base

>  <CAS> (931)
6877-32-3

$$$$
S9038 Calycosin.cdx
csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (932)
4595

>  <Formula> (932)
C16H12O5

>  <MolWeight> (932)
284.26348

>  <Cat> (932)
S9038

>  <Name> (932)
Calycosin

>  <Form> (932)
free base

>  <CAS> (932)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
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free base

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4547-24-4

$$$$
S9024 AKBA.cdx
csChFnd80/07312111582D

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S9024

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AKBA

>  <CAS> (934)
67416-61-9

$$$$
S9032 Sanguinarine.cdx
csChFnd80/07312111582D

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Sanguinarine

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free base

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2447-54-3

$$$$
S9035 Isovitexin.cdx
csChFnd80/07312111582D

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>  <MolWeight> (936)
432.3775

>  <Cat> (936)
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free base

>  <CAS> (936)
29702-25-8

$$$$
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 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (937)
4603

>  <Formula> (937)
C36H62O8

>  <MolWeight> (937)
622.87268

>  <Cat> (937)
S9036

>  <Name> (937)
(20R)Ginsenoside Rh2

>  <Form> (937)
free base

>  <CAS> (937)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/07312111582D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
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  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (938)
4604

>  <Formula> (938)
C16H10O7

>  <MolWeight> (938)
314.2464

>  <Cat> (938)
S9042

>  <Name> (938)
Wedelolactone

>  <Form> (938)
free base

>  <CAS> (938)
524-12-9

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/07312111582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5543    3.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    4.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 14  1  0  0  0  0
  4 16  1  0  0  0  0
 10 17  1  1  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
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 12 25  1  6  0  0  0
 14 26  1  6  0  0  0
  6 27  1  1  0  0  0
M  END
>  <Mol_ID> (939)
4605

>  <Formula> (939)
C20H28O4

>  <MolWeight> (939)
332.43392

>  <Cat> (939)
S9008

>  <Name> (939)
20-Deoxyingenol

>  <Form> (939)
free base

>  <CAS> (939)
54706-99-9

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/07312111582D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2118    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8475    5.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2778    5.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2778    6.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
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 17 22  1  1  0  0  0
 11 23  1  6  0  0  0
  3 24  1  6  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 18  1  0  0  0  0
  4 28  1  6  0  0  0
 10 29  1  6  0  0  0
 14 13  1  0  0  0  0
 11  9  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  6  0  0  0
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 18 34  1  6  0  0  0
 22 35  1  0  0  0  0
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  2 37  1  1  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (940)
4606

>  <Formula> (940)
C30H48O4

>  <MolWeight> (940)
472.69972

>  <Cat> (940)
S9009

>  <Name> (940)
23-Hydroxybetulinic acid

>  <Form> (940)
free base

>  <CAS> (940)
85999-40-2

$$$$
S9010 Bevirimat.cdx
csChFnd80/07312111582D

 46 50  0  0  0  0  0  0  0  0999 V2000
   14.6143    6.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    5.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3726    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8807    7.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8120    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061    6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    4.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2119    6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998    7.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3403    5.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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174022-42-5

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32449-98-2

$$$$
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   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (944)
4610

>  <Formula> (944)
C19H20O5

>  <MolWeight> (944)
328.3591

>  <Cat> (944)
S9017

>  <Name> (944)
Columbianadin

>  <Form> (944)
free base

>  <CAS> (944)
5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/07312111582D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (945)
4611

>  <Formula> (945)
C21H20O11

>  <MolWeight> (945)
448.3769

>  <Cat> (945)
S9018

>  <Name> (945)
Luteoloside

>  <Form> (945)
free base

>  <CAS> (945)
1268798

$$$$
S9019 Quillaic acid.cdx
csChFnd80/07312111582D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3247    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6994    6.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6392    5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   10.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    7.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517    6.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    3.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3284    4.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 24  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
  5 34  2  0  0  0  0
 15 35  1  6  0  0  0
  1 36  1  1  0  0  0
 29 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (946)
4612

>  <Formula> (946)
C30H46O5

>  <MolWeight> (946)
486.68324

>  <Cat> (946)
S9019

>  <Name> (946)
Quillaic acid

>  <Form> (946)
free base

>  <CAS> (946)
631-01-6

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/07312111582D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  4  1  1  0  0  0
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 33 50  1  0  0  0  0
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 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (947)
4613

>  <Formula> (947)
C42H72O13

>  <MolWeight> (947)
785.01328

>  <Cat> (947)
S9021

>  <Name> (947)
(20R)Ginsenoside Rg3

>  <Form> (947)
free base

>  <CAS> (947)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/07312111582D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 26  1  1  0  0  0  0
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 27  2  1  0  0  0  0
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 10  3  1  0  0  0  0
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 28  4  1  0  0  0  0
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  5 22  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
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 10 36  1  1  0  0  0
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 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
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 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
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 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (948)
4614

>  <Formula> (948)
C42H72O13

>  <MolWeight> (948)
785.01328

>  <Cat> (948)
S9022

>  <Name> (948)
20S-Ginsenoside Rg3

>  <Form> (948)
free base

>  <CAS> (948)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
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 24 32  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (949)
4615

>  <Formula> (949)
C30H48O4

>  <MolWeight> (949)
472.69972

>  <Cat> (949)
S9040

>  <Name> (949)
Maslinic acid

>  <Form> (949)
free base

>  <CAS> (949)
4373-41-5

$$$$
S5680 (-)-Verbenone.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6005    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8129    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0257    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 11  1  6  0  0  0
M  END
>  <Mol_ID> (950)
4619

>  <Formula> (950)
C10H14O

>  <MolWeight> (950)
150.21756

>  <Cat> (950)
S5680

>  <Name> (950)
(-)-Verbenone

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
1196-01-6

>  <URL> (950)
http://selleckchem.com/products/.html

$$$$
S5731 Glyceryl tridecanoate.cdx
csChFnd80/07312111582D

 39 38  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (951)
4627

>  <Formula> (951)
C33H62O6

>  <MolWeight> (951)
554.84178

>  <Cat> (951)
S5731

>  <Name> (951)
Glyceryl tridecanoate

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
621-71-6

>  <URL> (951)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (952)
4628

>  <Formula> (952)
C10H18O4

>  <MolWeight> (952)
202.24752

>  <Cat> (952)
S5732

>  <Name> (952)
Sebacic acid

>  <Target> (952)
Others

>  <Form> (952)
free base

>  <CAS> (952)
111-20-6

>  <URL> (952)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/07312111582D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (953)
4630

>  <Formula> (953)
C18H16O5

>  <MolWeight> (953)
312.31664

>  <Cat> (953)
S9328

>  <Name> (953)
5,6,7-Trimethoxyflavone

>  <Form> (953)
free base

>  <CAS> (953)
973-67-1

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/07312111582D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (954)
4631

>  <Formula> (954)
C10H12N2O

>  <MolWeight> (954)
176.21508

>  <Cat> (954)
S9339

>  <Name> (954)
S-(-)-Cotinine

>  <Form> (954)
free base

>  <CAS> (954)
486-56-6

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/07312111582D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (955)
4632

>  <Formula> (955)
C11H12O4

>  <MolWeight> (955)
208.21058

>  <Cat> (955)
S9341

>  <Name> (955)
3,4-Dimethoxycinnamic acid

>  <Form> (955)
free base

>  <CAS> (955)
2316-26-9

$$$$
S9349 D-(+)-Raffinose pentahydrate.cdx
csChFnd80/07312111582D

 39 36  0  0  0  0  0  0  0  0999 V2000
   10.8472    5.6540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8604    4.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1616    5.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4549    5.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575    3.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7196    7.7227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7410    6.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8731    4.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6054    6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8386    9.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068    7.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    3.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4646    1.3999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8848    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1061    9.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    3.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3987    6.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2078    4.1889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4425    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    5.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    7.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    8.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   11.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  6  2  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  6  0  0  0
  7  8  1  0  0  0  0
  8 14  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 24 22  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 32  1  1  0  0  0
 28 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (956)
4635

>  <Formula> (956)
C18H42O21

>  <MolWeight> (956)
594.51348

>  <Cat> (956)
S9349

>  <Name> (956)
D-(+)-Raffinose pentahydrate

>  <Form> (956)
free base

>  <CAS> (956)
17629-30-0

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (957)
4638

>  <Formula> (957)
C15H8O4

>  <MolWeight> (957)
252.22162

>  <Cat> (957)
S9359

>  <Name> (957)
Anthraquinone-2-carboxylic Acid

>  <Form> (957)
free base

>  <CAS> (957)
117-78-2

$$$$
S9373 Neryl acetate.cdx
csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0639    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (958)
4639

>  <Formula> (958)
C12H20O2

>  <MolWeight> (958)
196.286

>  <Cat> (958)
S9373

>  <Name> (958)
Neryl acetate

>  <Form> (958)
free base

>  <CAS> (958)
141-12-8

$$$$
S9375 2'-Hydroxyacetophenone.cdx
csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (959)
4640

>  <Formula> (959)
C8H8O2

>  <MolWeight> (959)
136.14792

>  <Cat> (959)
S9375

>  <Name> (959)
2'-Hydroxyacetophenone

>  <Form> (959)
free base

>  <CAS> (959)
118-93-4

$$$$
S9376 Benzylacetone.cdx
csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (960)
4641

>  <Formula> (960)
C10H12O

>  <MolWeight> (960)
148.20168

>  <Cat> (960)
S9376

>  <Name> (960)
Benzylacetone

>  <Form> (960)
free base

>  <CAS> (960)
2550-26-7

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (961)
4643

>  <Formula> (961)
C9H8O2

>  <MolWeight> (961)
148.15862

>  <Cat> (961)
S9379

>  <Name> (961)
Dihydrocoumarin

>  <Form> (961)
free base

>  <CAS> (961)
119-84-6

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6094    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (962)
4644

>  <Formula> (962)
C6H6O2

>  <MolWeight> (962)
110.11064

>  <Cat> (962)
S9381

>  <Name> (962)
5-Methyl furfural

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
620-02-0

$$$$
S9338 Octyl gallate.cdx
csChFnd80/07312111582D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (963)
4650

>  <Formula> (963)
C15H22O5

>  <MolWeight> (963)
282.33218

>  <Cat> (963)
S9338

>  <Name> (963)
Octyl gallate

>  <Form> (963)
free base

>  <CAS> (963)
1034-01-1

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6359    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (964)
4653

>  <Formula> (964)
C10H8O4

>  <MolWeight> (964)
192.16812

>  <Cat> (964)
S9380

>  <Name> (964)
5,7-Dihydroxy-4-methylcoumarin

>  <Form> (964)
free base

>  <CAS> (964)
2107-76-8

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/07312111582D

 19 18  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (965)
4655

>  <Formula> (965)
C17H34O2

>  <MolWeight> (965)
270.45066

>  <Cat> (965)
S9383

>  <Name> (965)
Methyl palmitate

>  <Target> (965)
Others

>  <Form> (965)
free base

>  <CAS> (965)
112-39-0

$$$$
S9453 2-Undecanol.cdx
csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (966)
4656

>  <Formula> (966)
C11H24O

>  <MolWeight> (966)
172.30766

>  <Cat> (966)
S9453

>  <Name> (966)
2-Undecanol

>  <Form> (966)
free base

>  <CAS> (966)
1653-30-1

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
    9.4644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    2.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3495    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4783    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3495    4.2442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4785    5.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    4.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1950    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    6.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4095    7.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5866    8.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    8.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    9.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    7.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    5.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    6.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    9.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   12.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (967)
4674

>  <Formula> (967)
C15H21N5O5

>  <MolWeight> (967)
351.35774

>  <Cat> (967)
S5678

>  <Name> (967)
trans-Zeatin-riboside

>  <Synonyms> (967)
N/A

>  <Target> (967)
Others

>  <CAS> (967)
6025-53-2

>  <URL> (967)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/07312111582D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.4802    2.7303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9427    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5800    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    4.9805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9815    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    3.3680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0326    2.1192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4035    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    3.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (968)
4675

>  <Formula> (968)
C17H23NO4

>  <MolWeight> (968)
305.36882

>  <Cat> (968)
S5705

>  <Name> (968)
Raceanisodamine

>  <Synonyms> (968)
7¦Â-Hydroxyhyoscyamine

>  <Target> (968)
Others

>  <Form> (968)
free base

>  <CAS> (968)
17659-49-3

>  <URL> (968)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5642 Homovanillic acid.cdx
csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (969)
4685

>  <Formula> (969)
C9H10O4

>  <MolWeight> (969)
182.1733

>  <Cat> (969)
S5642

>  <Name> (969)
Homovanillic acid

>  <Target> (969)
dopamine

>  <CAS> (969)
306-08-1

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (970)
4717

>  <Formula> (970)
C6H10O6

>  <MolWeight> (970)
178.14

>  <Cat> (970)
S4676

>  <Name> (970)
Gluconolactone

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
Free Base

>  <CAS> (970)
90-80-2

>  <URL> (970)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4858    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8521    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6337    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  3 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (971)
4723

>  <Formula> (971)
C6H12O6

>  <MolWeight> (971)
180.15588

>  <Cat> (971)
S5176

>  <Name> (971)
Fructose

>  <Synonyms> (971)
Fruit sugar, levulose, D-fructofuranose, D-fructose, D-arabino-hexulose

>  <Target> (971)
Others

>  <Form> (971)
Free Base

>  <CAS> (971)
57-48-7

>  <URL> (971)
http://www.selleckchem.com/products/fructose.html

$$$$

csChFnd80/07312111582D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (972)
4732

>  <Formula> (972)
C3H7NO2

>  <MolWeight> (972)
89.09318

>  <Cat> (972)
S5526

>  <Name> (972)
¦Â-Alanine

>  <Synonyms> (972)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (972)
Others

>  <Form> (972)
Free Base

>  <CAS> (972)
107-95-9

>  <URL> (972)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/07312111582D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (973)
4750

>  <Formula> (973)
C15H14O3

>  <MolWeight> (973)
242.26986

>  <Cat> (973)
S5684

>  <Name> (973)
Lapachol

>  <Synonyms> (973)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (973)
Anti-infection

>  <Form> (973)
Free Base

>  <CAS> (973)
84-79-7

>  <URL> (973)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.0124    1.9124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (974)
4755

>  <Formula> (974)
C12H20O2

>  <MolWeight> (974)
196.286

>  <Cat> (974)
S5691

>  <Name> (974)
Terpinyl Acetate

>  <Synonyms> (974)
alpha-Terpinyl acetate

>  <Target> (974)
Others

>  <Form> (974)
Acetate

>  <CAS> (974)
80-26-2

>  <URL> (974)
http://www.selleckchem.com/products/terpinyl-acetate.html

$$$$

csChFnd80/07312111582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.9413    4.6726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4946    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2239    5.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    6.6708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6294    8.1014    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.4371    4.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    6.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    8.8014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6355    4.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8480    4.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6283    2.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    7.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    3.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    7.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    6.6991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    6.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (975)
4762

>  <Formula> (975)
C17H24BrNO6

>  <MolWeight> (975)
418.27956

>  <Cat> (975)
S5699

>  <Name> (975)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (975)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (975)
AChR

>  <Form> (975)
Monohydrate

>  <CAS> (975)
6106-81-6

>  <URL> (975)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/07312111582D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (976)
4780

>  <Formula> (976)
C18H30O2

>  <MolWeight> (976)
278.4296

>  <Cat> (976)
S5743

>  <Name> (976)
¦Ã-Linolenic acid

>  <Synonyms> (976)
N/A

>  <Target> (976)
Others

>  <Form> (976)
Free Base

>  <CAS> (976)
506-26-3

>  <URL> (976)
http://www.selleckchem.com/products/linolenic-acid.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0590    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    0.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (977)
4791

>  <Formula> (977)
C11H14O2

>  <MolWeight> (977)
178.22766

>  <Cat> (977)
S5755

>  <Name> (977)
Methyl Eugenol

>  <Synonyms> (977)
4-allylveratrole, eugenyl methyl ether, O-methyleugenol

>  <Target> (977)
Others

>  <Form> (977)
Free Base

>  <CAS> (977)
93-15-2

>  <URL> (977)
http://www.selleckchem.com/products/methyl-eugenol.html

$$$$

csChFnd80/07312111582D

 21 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (978)
4792

>  <Formula> (978)
C19H38O2

>  <MolWeight> (978)
298.50382

>  <Cat> (978)
S5756

>  <Name> (978)
Methyl Stearate

>  <Synonyms> (978)
Methyl Octadecanoate, Stearic Acid methyl ester

>  <Target> (978)
Others

>  <Form> (978)
Free Base

>  <CAS> (978)
112-61-8

>  <URL> (978)
http://www.selleckchem.com/products/methyl-stearate.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (979)
4793

>  <Formula> (979)
C10H12O2

>  <MolWeight> (979)
164.20108

>  <Cat> (979)
S5757

>  <Name> (979)
Isoeugenol

>  <Synonyms> (979)
4-Propenylguaiacol

>  <Target> (979)
Anti-infection

>  <Form> (979)
Free Base

>  <CAS> (979)
97-54-1

>  <URL> (979)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/07312111582D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (980)
4795

>  <Formula> (980)
C19H34O2

>  <MolWeight> (980)
294.47206

>  <Cat> (980)
S5759

>  <Name> (980)
Methyl linoleate

>  <Synonyms> (980)
Linoleic acid methyl ester

>  <Target> (980)
Others

>  <Form> (980)
Free Base

>  <CAS> (980)
112-63-0

>  <URL> (980)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  1  0  0  0
M  END
>  <Mol_ID> (981)
4799

>  <Formula> (981)
C6H12O6

>  <MolWeight> (981)
180.15588

>  <Cat> (981)
S5763

>  <Name> (981)
D-Mannose

>  <Synonyms> (981)
N/A

>  <Target> (981)
Others

>  <Form> (981)
Free Base

>  <CAS> (981)
3458-28-4

>  <URL> (981)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (982)
4806

>  <Formula> (982)
C6H11NOS2

>  <MolWeight> (982)
177.28764

>  <Cat> (982)
S5771

>  <Name> (982)
sulforaphane

>  <Synonyms> (982)
N/A

>  <Target> (982)
Nrf2

>  <Form> (982)
Free Base

>  <CAS> (982)
4478-93-7

>  <URL> (982)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07312111582D

 31 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 18 26  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (983)
4841

>  <Formula> (983)
C25H29N3O3

>  <MolWeight> (983)
419.51606

>  <Cat> (983)
S5819

>  <Name> (983)
MRE-269(ACT-333679) 

>  <Synonyms> (983)
N/A

>  <Target> (983)
Immunology & Inflamm

>  <Form> (983)
Free Base

>  <CAS> (983)
475085-57-5

>  <URL> (983)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4202    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (984)
4846

>  <Formula> (984)
C9H10O

>  <MolWeight> (984)
134.1751

>  <Cat> (984)
S5824

>  <Name> (984)
Cinnamyl alcohol

>  <Synonyms> (984)
N/A

>  <Target> (984)
Others

>  <Form> (984)
Free Base

>  <CAS> (984)
104-54-1

>  <URL> (984)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/07312111582D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (985)
4849

>  <Formula> (985)
C12H22O2

>  <MolWeight> (985)
198.30188

>  <Cat> (985)
S5827

>  <Name> (985)
Citronellyl acetate

>  <Synonyms> (985)
citronellol acetate

>  <Target> (985)
Others

>  <Form> (985)
Free Base

>  <CAS> (985)
150-84-5

>  <URL> (985)
http://www.selleckchem.com/products/citronellyl-acetate.html

$$$$

csChFnd80/07312111582D

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9741    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (986)
4851

>  <Formula> (986)
C17H34O4

>  <MolWeight> (986)
302.44946

>  <Cat> (986)
S5829

>  <Name> (986)
Monomyristin

>  <Synonyms> (986)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (986)
Anti-infection

>  <Form> (986)
Free Base

>  <CAS> (986)
589-68-4

>  <URL> (986)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/07312111582D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5607    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    7.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (987)
4865

>  <Formula> (987)
C17H11NO7

>  <MolWeight> (987)
341.27174

>  <Cat> (987)
S9193

>  <Name> (987)
Aristolochic acid A

>  <Synonyms> (987)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (987)
Others

>  <Form> (987)
Free Base

>  <CAS> (987)
313-67-7

>  <URL> (987)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/07312111582D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    5.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    3.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    8.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (988)
4866

>  <Formula> (988)
C24H28O4

>  <MolWeight> (988)
380.47672

>  <Cat> (988)
S9201

>  <Name> (988)
Levistilide A

>  <Synonyms> (988)
Diligustilide

>  <Target> (988)
P-gp

>  <Form> (988)
Free Base

>  <CAS> (988)
88182-33-6

>  <URL> (988)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (989)
4867

>  <Formula> (989)
C9H8O

>  <MolWeight> (989)
132.15922

>  <Cat> (989)
S9346

>  <Name> (989)
1-Indanone

>  <Synonyms> (989)
Indan-1-one, Alpha-Indanone

>  <Target> (989)
Others

>  <Form> (989)
Free Base

>  <CAS> (989)
83-33-0

>  <URL> (989)
http://www.selleckchem.com/products/1-indanone.html

$$$$

csChFnd80/07312111582D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1071    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (990)
4869

>  <Formula> (990)
C13H10O3

>  <MolWeight> (990)
214.2167

>  <Cat> (990)
S9355

>  <Name> (990)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (990)
N/A

>  <Target> (990)
Others

>  <Form> (990)
Free Base

>  <CAS> (990)
606-12-2

>  <URL> (990)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (991)
4870

>  <Formula> (991)
C15H10O4

>  <MolWeight> (991)
254.2375

>  <Cat> (991)
S9356

>  <Name> (991)
7,8-Dihydroxy-4-phenylcoumarin

>  <Synonyms> (991)
N/A

>  <Target> (991)
Others

>  <Form> (991)
Free Base

>  <CAS> (991)
842-01-3

>  <URL> (991)
http://www.selleckchem.com/products/7-8-dihydroxy-4-phenylcoumarin.html

$$$$

csChFnd80/07312111582D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.0900    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    4.4261    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (992)
4871

>  <Formula> (992)
C10H15I

>  <MolWeight> (992)
262.13057

>  <Cat> (992)
S9371

>  <Name> (992)
1-Iodoadamantane

>  <Synonyms> (992)
Adamantyl iodide

>  <Target> (992)
Others

>  <Form> (992)
Free Base

>  <CAS> (992)
768-93-4

>  <URL> (992)
http://www.selleckchem.com/products/1-iodoadamantane.html

$$$$

csChFnd80/07312111582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (993)
4876

>  <Formula> (993)
C11H22O2

>  <MolWeight> (993)
186.29118

>  <Cat> (993)
S9454

>  <Name> (993)
Undecanoic acid

>  <Synonyms> (993)
Undecylic acid

>  <Target> (993)
Others

>  <Form> (993)
Free Base

>  <CAS> (993)
112-37-8

>  <URL> (993)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/07312111582D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (994)
4877

>  <Formula> (994)
C28H32O16

>  <MolWeight> (994)
624.54408

>  <Cat> (994)
S9455

>  <Name> (994)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (994)
N/A

>  <Target> (994)
Others

>  <Form> (994)
Free Base

>  <CAS> (994)
55033-90-4

>  <URL> (994)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/07312111582D

 48 51  0  0  0  0  0  0  0  0999 V2000
    9.5306    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3183    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  6  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 27 35  1  0  0  0  0
 27 26  1  1  0  0  0
 12 26  1  1  0  0  0
 38 39  1  0  0  0  0
 13 38  2  0  0  0  0
 11 21  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 42  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
>  <Mol_ID> (995)
4891

>  <Formula> (995)
C31H42O17

>  <MolWeight> (995)
686.65498

>  <Cat> (995)
S9473

>  <Name> (995)
Nuzhenide

>  <Synonyms> (995)
Specnuezhenide

>  <Target> (995)
Others

>  <Form> (995)
Free Base

>  <CAS> (995)
39011-92-2

>  <URL> (995)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/07312111582D

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    6.2085    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  2  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 12  1  1  1  0  0  0
 20 21  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  1  0  0  0
 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
  7 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (996)
4892

>  <Formula> (996)
C17H26O11

>  <MolWeight> (996)
406.38174

>  <Cat> (996)
S9474

>  <Name> (996)
Acetylharpagide

>  <Synonyms> (996)
N/A

>  <Target> (996)
Immunology & Inflamm

>  <Form> (996)
Free Base

>  <CAS> (996)
6926-14-3

>  <URL> (996)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/07312111582D

 38 43  0  0  0  0  0  0  0  0999 V2000
   10.3077    6.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6154    3.6616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1076    4.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9384    4.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3385    2.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9384    2.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3384    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5076    2.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5231    6.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5231    4.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3135    5.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    3.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391    5.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 19  1  1  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  0  0  0  0
 17  2  1  0  0  0  0
  2 22  1  1  0  0  0
  3 12  1  0  0  0  0
  3 33  1  6  0  0  0
  6  3  1  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
 14  6  1  0  0  0  0
  6 32  1  1  0  0  0
 16  7  1  0  0  0  0
 18  8  1  0  0  0  0
 13  8  1  0  0  0  0
 21  9  1  0  0  0  0
  9 31  1  6  0  0  0
 15  9  1  0  0  0  0
 13 10  1  0  0  0  0
 20 10  1  0  0  0  0
 13 28  1  6  0  0  0
 15 14  1  0  0  0  0
 15 23  1  1  0  0  0
 16 18  1  0  0  0  0
 24 17  1  0  0  0  0
 27 19  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  1  0  0  0
 27 30  1  1  0  0  0
 10 34  1  6  0  0  0
  8 35  1  1  0  0  0
  4 36  1  1  0  0  0
  5 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (997)
4893

>  <Formula> (997)
C27H45NO2

>  <MolWeight> (997)
415.6517

>  <Cat> (997)
S9475

>  <Name> (997)
Hupehenine

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <CAS> (997)
98243-57-3

>  <URL> (997)
http://www.selleckchem.com/products/hupehenine.html

$$$$

csChFnd80/07312111582D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0491    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6478    2.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2248    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  5  7  1  0  0  0  0
  8 12  1  6  0  0  0
  3  4  1  0  0  0  0
 10 13  1  6  0  0  0
  6  7  1  0  0  0  0
  8 14  1  1  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
 11  1  1  0  0  0  0
  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
  6 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (998)
4894

>  <Formula> (998)
C16H25NO2

>  <MolWeight> (998)
263.3752

>  <Cat> (998)
S9476

>  <Name> (998)
Dendrobine

>  <Form> (998)
Free Base

>  <CAS> (998)
2115-91-5

$$$$

csChFnd80/07312111582D

 45 49  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  1  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 14  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  1  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 39 44  1  6  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (999)
4895

>  <Formula> (999)
C27H30O18

>  <MolWeight> (999)
642.5163

>  <Cat> (999)
S9479

>  <Name> (999)
Complanatoside A

>  <Synonyms> (999)
N/A

>  <Target> (999)
Others

>  <Form> (999)
Free Base

>  <CAS> (999)
146501-37-3

>  <URL> (999)
http://www.selleckchem.com/products/complanatoside-a.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,000)
4896

>  <Formula> (1,000)
C10H12O2

>  <MolWeight> (1,000)
164.20108

>  <Cat> (1,000)
S9480

>  <Name> (1,000)
Raspberry Ketone

>  <Synonyms> (1,000)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (1,000)
Others

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
5471-51-2

>  <URL> (1,000)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,001)
4897

>  <Formula> (1,001)
C22H32O6

>  <MolWeight> (1,001)
392.48588

>  <Cat> (1,001)
S9481

>  <Name> (1,001)
Blinin

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Others

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
125675-09-4

>  <URL> (1,001)
http://www.selleckchem.com/products/blinin.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,002)
4898

>  <Formula> (1,002)
C10H10O2

>  <MolWeight> (1,002)
162.1852

>  <Cat> (1,002)
S9482

>  <Name> (1,002)
2-methoxycinnamaldehyde

>  <Synonyms> (1,002)
O-methoxycinnamaldehyde

>  <Target> (1,002)
Others

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
1504-74-1

>  <URL> (1,002)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/07312111582D

 36 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,003)
4899

>  <Formula> (1,003)
C26H44O8

>  <MolWeight> (1,003)
484.62276

>  <Cat> (1,003)
S9484

>  <Name> (1,003)
Darutoside

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
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>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
59219-65-7

>  <URL> (1,003)
http://www.selleckchem.com/products/darutoside.html

$$$$

csChFnd80/07312111582D

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4901

>  <Formula> (1,004)
C24H28O7

>  <MolWeight> (1,004)
428.47492

>  <Cat> (1,004)
S9487

>  <Name> (1,004)
Praeruptorin C

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
72463-77-5

>  <URL> (1,004)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/07312111582D

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 12  7  1  0  0  0  0
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 10  8  3  0  0  0  0
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 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
4902

>  <Formula> (1,005)
C20H28O8

>  <MolWeight> (1,005)
396.43152

>  <Cat> (1,005)
S9488

>  <Name> (1,005)
Praeruptorin D

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Immunology & Inflamm

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
136085-37-5

>  <URL> (1,005)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/07312111582D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  5 18  2  0  0  0  0
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  9 22  1  6  0  0  0
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M  END
>  <Mol_ID> (1,006)
4904

>  <Formula> (1,006)
C20H34O3

>  <MolWeight> (1,006)
322.48216

>  <Cat> (1,006)
S9494

>  <Name> (1,006)
Darutigenol

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Others

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
5940-00-1

>  <URL> (1,006)
http://www.selleckchem.com/products/darutigenol.html

$$$$

csChFnd80/07312111582D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 13  4  1  0  0  0  0
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  4 28  1  1  0  0  0
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 32 15  1  0  0  0  0
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 23 36  1  6  0  0  0
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 20 18  1  0  0  0  0
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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
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M  END
>  <Mol_ID> (1,007)
4905

>  <Formula> (1,007)
C30H48O6

>  <MolWeight> (1,007)
504.69852

>  <Cat> (1,007)
S9502

>  <Name> (1,007)
Madecassic acid

>  <Synonyms> (1,007)
Brahmic acid

>  <Target> (1,007)
Immunology & Inflamm

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
2438-80-4

>  <URL> (1,007)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/07312111582D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
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 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
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 19  5  1  0  0  0  0
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 20  6  1  0  0  0  0
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 14  7  1  0  0  0  0
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  8 18  1  0  0  0  0
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 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,008)
4906

>  <Formula> (1,008)
C30H46O3

>  <MolWeight> (1,008)
454.68444

>  <Cat> (1,008)
S9505

>  <Name> (1,008)
Oleanonic Acid

>  <Synonyms> (1,008)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (1,008)
Others

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
17990-42-0

>  <URL> (1,008)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,009)
4908

>  <Formula> (1,009)
C8H11NO3

>  <MolWeight> (1,009)
169.17784

>  <Cat> (1,009)
S9507

>  <Name> (1,009)
(?)-Norepinephrine

>  <Synonyms> (1,009)
Arterenol, Levarterenol

>  <Target> (1,009)
Adrenergic Receptor

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
51-41-2

>  <URL> (1,009)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,010)
4912

>  <Formula> (1,010)
C44H64O24

>  <MolWeight> (1,010)
976.96456

>  <Cat> (1,010)
S9511

>  <Name> (1,010)
Crocin I

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
Others

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
94238-00-3

>  <URL> (1,010)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,011)
4913

>  <Formula> (1,011)
C30H48O5

>  <MolWeight> (1,011)
488.69912

>  <Cat> (1,011)
S9514

>  <Name> (1,011)
Rotundic acid

>  <Synonyms> (1,011)
Rutundic acid

>  <Target> (1,011)
Others

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
20137-37-5

>  <URL> (1,011)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,012)
4914

>  <Formula> (1,012)
C30H50O2

>  <MolWeight> (1,012)
442.7168

>  <Cat> (1,012)
S9551

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Uvaol

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
545-46-0

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,013)
4915

>  <Formula> (1,013)
C17H16O5

>  <MolWeight> (1,013)
300.30594

>  <Cat> (1,013)
S9552

>  <Name> (1,013)
Farrerol

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Others

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
24211-30-1

>  <URL> (1,013)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,014)
4916

>  <Formula> (1,014)
C15H22O2

>  <MolWeight> (1,014)
234.33398

>  <Cat> (1,014)
S9554

>  <Name> (1,014)
Bakkenolide A

>  <Synonyms> (1,014)
Fukinanolid

>  <Target> (1,014)
Others

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
19906-72-0

>  <URL> (1,014)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,015)
4917

>  <Formula> (1,015)
C12H8O4

>  <MolWeight> (1,015)
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>  <Cat> (1,015)
S9557

>  <Name> (1,015)
Isobergapten

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Others

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
482-48-4

>  <URL> (1,015)
http://www.selleckchem.com/products/.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,016)
4919

>  <Formula> (1,016)
C30H48O4

>  <MolWeight> (1,016)
472.69972

>  <Cat> (1,016)
S9562

>  <Name> (1,016)
Pomolic acid

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Others

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
13849-91-7

>  <URL> (1,016)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/07312111582D

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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
4920

>  <Formula> (1,017)
C18H19NO5

>  <MolWeight> (1,017)
329.34716

>  <Cat> (1,017)
S9563

>  <Name> (1,017)
Evodine

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Others

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
6989-38-4

>  <URL> (1,017)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3028    2.6768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.9895    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3028    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    6.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
4924

>  <Formula> (1,018)
C8H13NO

>  <MolWeight> (1,018)
139.19492

>  <Cat> (1,018)
S5687

>  <Name> (1,018)
Tropinone

>  <Synonyms> (1,018)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
532-24-1

>  <URL> (1,018)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/07312111582D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
4926

>  <Formula> (1,019)
C10H8O5

>  <MolWeight> (1,019)
208.16752

>  <Cat> (1,019)
S9503

>  <Name> (1,019)
Fraxetin

>  <Synonyms> (1,019)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,019)
Others

>  <Form> (1,019)
free base

>  <CAS> (1,019)
574-84-5

>  <URL> (1,019)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
4933

>  <Formula> (1,020)
C10H18O

>  <MolWeight> (1,020)
154.24932

>  <Cat> (1,020)
S6164

>  <Name> (1,020)
(-)-Citronellal

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Others

>  <Form> (1,020)
free base

>  <CAS> (1,020)
5949-05-3

>  <URL> (1,020)
http://www.selleck.cn/products/citronellal.html

$$$$

csChFnd80/07312111582D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
4961

>  <Formula> (1,021)
C4H8S

>  <MolWeight> (1,021)
88.17132

>  <Cat> (1,021)
S6204

>  <Name> (1,021)
Allyl Methyl Sulfide

>  <Synonyms> (1,021)
3-Methylthio-1-propene

>  <Target> (1,021)
Others

>  <Form> (1,021)
free base

>  <CAS> (1,021)
10152-76-8

>  <URL> (1,021)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,022)
4964

>  <Formula> (1,022)
C5H8O3

>  <MolWeight> (1,022)
116.11522

>  <Cat> (1,022)
S6207

>  <Name> (1,022)
Levulinic acid

>  <Synonyms> (1,022)
4-oxopentanoic acid, ¦Â-Acetylpropionic acid, 3-Acetopropionic acid, ¦Ã-ketovaleric acid

>  <Target> (1,022)
Others

>  <Form> (1,022)
free base

>  <CAS> (1,022)
123-76-2

>  <URL> (1,022)
http://www.selleck.cn/products/levulinic-acid.html

$$$$

csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
4966

>  <Formula> (1,023)
C8H14O4

>  <MolWeight> (1,023)
174.19436

>  <Cat> (1,023)
S6209

>  <Name> (1,023)
Diethyl succinate

>  <Synonyms> (1,023)
Butanedioic acid diethyl ester

>  <Target> (1,023)
Others

>  <Form> (1,023)
free base

>  <CAS> (1,023)
123-25-1

>  <URL> (1,023)
http://www.selleck.cn/products/dethyl-succinate.html

$$$$

csChFnd80/07312111582D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.1295    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    3.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
4971

>  <Formula> (1,024)
C5H11N

>  <MolWeight> (1,024)
85.14754

>  <Cat> (1,024)
S6216

>  <Name> (1,024)
1-Methylpyrrolidine

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Others

>  <Form> (1,024)
free base

>  <CAS> (1,024)
120-94-5

>  <URL> (1,024)
http://www.selleck.cn/products/1-methylpyrrolidine.html

$$$$

csChFnd80/07312111582D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
4975

>  <Formula> (1,025)
C8H14O4

>  <MolWeight> (1,025)
174.19436

>  <Cat> (1,025)
S6220

>  <Name> (1,025)
Octanedioic acid

>  <Synonyms> (1,025)
Suberic acid

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <CAS> (1,025)
505-48-6

>  <URL> (1,025)
http://www.selleck.cn/products/octanedioic-acid.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
4976

>  <Formula> (1,026)
C10H10O2

>  <MolWeight> (1,026)
162.1852

>  <Cat> (1,026)
S6221

>  <Name> (1,026)
Methyl cinnamate

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <CAS> (1,026)
103-26-4

>  <URL> (1,026)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,027)
4985

>  <Formula> (1,027)
C4H6O6

>  <MolWeight> (1,027)
150.08684

>  <Cat> (1,027)
S6233

>  <Name> (1,027)
Tartaric acid

>  <Synonyms> (1,027)
2,3-Dihydroxysuccinic acid; Threaric acid; Racemic acid; Uvic acid; Paratartaric acid; Winestone

>  <Target> (1,027)
Others

>  <Form> (1,027)
free base

>  <CAS> (1,027)
87-69-4

>  <URL> (1,027)
http://www.selleck.cn/products/tartaric-acid.html

$$$$

csChFnd80/07312111582D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,028)
4988

>  <Formula> (1,028)
C2H5NO

>  <MolWeight> (1,028)
59.0672

>  <Cat> (1,028)
S6011

>  <Name> (1,028)
Acetamide

>  <Synonyms> (1,028)
ethanamide, Acetic acid amide

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
60-35-5

>  <URL> (1,028)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    4.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  6  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,029)
5000

>  <Formula> (1,029)
C6H12O6

>  <MolWeight> (1,029)
180.15588

>  <Cat> (1,029)
S6028

>  <Name> (1,029)
¦Á-D-Glucose anhydrous

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <CAS> (1,029)
492-62-6

>  <URL> (1,029)
http://www.selleck.cn/products/a-d-glucose-anhydrous.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4050    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,030)
5003

>  <Formula> (1,030)
C7H6O4

>  <MolWeight> (1,030)
154.12014

>  <Cat> (1,030)
S6031

>  <Name> (1,030)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (1,030)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
303-07-1

>  <URL> (1,030)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07312111582D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
5016

>  <Formula> (1,031)
C12H22O11

>  <MolWeight> (1,031)
342.29648

>  <Cat> (1,031)
S6047

>  <Name> (1,031)
Lactose

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Others

>  <Form> (1,031)
free base

>  <CAS> (1,031)
63-42-3

>  <URL> (1,031)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4230    2.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
5023

>  <Formula> (1,032)
C10H16

>  <MolWeight> (1,032)
136.23404

>  <Cat> (1,032)
S6055

>  <Name> (1,032)
(S)-(?)-Limonene

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Others

>  <Form> (1,032)
free base

>  <CAS> (1,032)
5989-54-8

>  <URL> (1,032)
http://www.selleck.cn/products/limonene.html

$$$$

csChFnd80/07312111582D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
5026

>  <Formula> (1,033)
C6H12O

>  <MolWeight> (1,033)
100.15888

>  <Cat> (1,033)
S6059

>  <Name> (1,033)
cis-3-Hexen-1-ol

>  <Synonyms> (1,033)
Leaf alcohol

>  <Target> (1,033)
Others

>  <Form> (1,033)
free base

>  <CAS> (1,033)
928-96-1

>  <URL> (1,033)
http://www.selleck.cn/products/cis-3-hexen-1-ol.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
5033

>  <Formula> (1,034)
C8H10O3

>  <MolWeight> (1,034)
154.1632

>  <Cat> (1,034)
S6071

>  <Name> (1,034)
3,5-Dimethoxyphenol

>  <Synonyms> (1,034)
Phloroglucinol dimethyl ether

>  <Target> (1,034)
Others

>  <Form> (1,034)
free base

>  <CAS> (1,034)
500-99-2

>  <URL> (1,034)
http://www.selleck.cn/products/3-5-dimethoxyphenol.html

$$$$

csChFnd80/07312111582D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
5043

>  <Formula> (1,035)
C7H9N5

>  <MolWeight> (1,035)
163.17986

>  <Cat> (1,035)
S6088

>  <Name> (1,035)
6-(Dimethylamino)purine

>  <Synonyms> (1,035)
N,N-Dimethyladenine

>  <Target> (1,035)
Serine/threonin kina

>  <Form> (1,035)
free base

>  <CAS> (1,035)
938-55-6

>  <URL> (1,035)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/07312111582D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1515    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
5050

>  <Formula> (1,036)
C5H4O3

>  <MolWeight> (1,036)
112.08346

>  <Cat> (1,036)
S6097

>  <Name> (1,036)
3-Furoic acid

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Others

>  <Form> (1,036)
free base

>  <CAS> (1,036)
488-93-7

>  <URL> (1,036)
http://www.selleck.cn/products/3-furoic-acid.html

$$$$

csChFnd80/07312111582D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,037)
5060

>  <Formula> (1,037)
C4H4O5

>  <MolWeight> (1,037)
132.07156

>  <Cat> (1,037)
S6112

>  <Name> (1,037)
Oxalacetic acid

>  <Synonyms> (1,037)
Oxaloacetic acid, 2-Oxosuccinic acid, Ketosuccinic acid

>  <Target> (1,037)
Others

>  <Form> (1,037)
free base

>  <CAS> (1,037)
328-42-7

>  <URL> (1,037)
http://www.selleck.cn/products/oxalacetic-acid.html

$$$$

csChFnd80/07312111582D

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
5061

>  <Formula> (1,038)
C13H26O2

>  <MolWeight> (1,038)
214.34434

>  <Cat> (1,038)
S6113

>  <Name> (1,038)
Tridecanoic acid

>  <Synonyms> (1,038)
Tridecylic acid

>  <Target> (1,038)
Others

>  <Form> (1,038)
free base

>  <CAS> (1,038)
638-53-9

>  <URL> (1,038)
http://www.selleck.cn/products/tridecanoic-acid.html

$$$$

csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6416    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4457    1.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6416    3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
5062

>  <Formula> (1,039)
C5H12O5

>  <MolWeight> (1,039)
152.14578

>  <Cat> (1,039)
S6114

>  <Name> (1,039)
D-Arabitol

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Others

>  <Form> (1,039)
free base

>  <CAS> (1,039)
488-82-4

>  <URL> (1,039)
http://www.selleck.cn/products/d-arabitol.html

$$$$

csChFnd80/07312111582D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,040)
5079

>  <Formula> (1,040)
C26H43NO5

>  <MolWeight> (1,040)
449.62332

>  <Cat> (1,040)
S6146

>  <Name> (1,040)
Glycoursodeoxycholic acid

>  <Synonyms> (1,040)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (1,040)
Others

>  <Form> (1,040)
free base

>  <CAS> (1,040)
64480-66-6

>  <URL> (1,040)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/07312111582D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,041)
5080

>  <Formula> (1,041)
C16H30O4

>  <MolWeight> (1,041)
286.407

>  <Cat> (1,041)
S6147

>  <Name> (1,041)
Hexadecanedioic acid

>  <Synonyms> (1,041)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (1,041)
Others

>  <Form> (1,041)
free base

>  <CAS> (1,041)
505-54-4

>  <URL> (1,041)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/07312111582D

 19 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,042)
5083

>  <Formula> (1,042)
C17H28O2

>  <MolWeight> (1,042)
264.40302

>  <Cat> (1,042)
S6150

>  <Name> (1,042)
Farnesyl Acetate (mixture of isomers)

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Others

>  <Form> (1,042)
free base

>  <CAS> (1,042)
29548-30-9

>  <URL> (1,042)
http://www.selleck.cn/products/farnesyl-acetate.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,043)
5091

>  <Formula> (1,043)
C7H6O4

>  <MolWeight> (1,043)
154.12014

>  <Cat> (1,043)
S6160

>  <Name> (1,043)
3,5-Dihydroxybenzoic acid

>  <Synonyms> (1,043)
¦Á-resorcylic acid

>  <Target> (1,043)
Others

>  <Form> (1,043)
free base

>  <CAS> (1,043)
99-10-5

>  <URL> (1,043)
http://www.selleck.cn/products/3-5-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
5099

>  <Formula> (1,044)
C5H8O3

>  <MolWeight> (1,044)
116.11522

>  <Cat> (1,044)
S6243

>  <Name> (1,044)
Ethyl pyruvate

>  <Synonyms> (1,044)
CTI-01

>  <Target> (1,044)
Immunology & Inflamm

>  <Form> (1,044)
free base

>  <CAS> (1,044)
617-35-6

>  <URL> (1,044)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07312111582D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,045)
5103

>  <Formula> (1,045)
C5H8O2

>  <MolWeight> (1,045)
100.11582

>  <Cat> (1,045)
S6247

>  <Name> (1,045)
Senecioic acid

>  <Synonyms> (1,045)
3-Methylcrotonic acid; 3,3-Dimethylacrylic acid; ¦Â-Methylcrotonic Acid

>  <Target> (1,045)
Others

>  <Form> (1,045)
free base

>  <CAS> (1,045)
541-47-9

>  <URL> (1,045)
http://www.selleck.cn/products/senecioic-acid.html

$$$$

csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
5104

>  <Formula> (1,046)
C6H5NO2

>  <MolWeight> (1,046)
123.1094

>  <Cat> (1,046)
S6249

>  <Name> (1,046)
Picolinic acid (PCL 016)

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Immunology & Inflamm

>  <Form> (1,046)
free base

>  <CAS> (1,046)
98-98-6

>  <URL> (1,046)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,047)
5109

>  <Formula> (1,047)
C9H10O2

>  <MolWeight> (1,047)
150.1745

>  <Cat> (1,047)
S6254

>  <Name> (1,047)
Hydrocinnamic acid

>  <Synonyms> (1,047)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,047)
Others

>  <Form> (1,047)
free base

>  <CAS> (1,047)
501-52-0

>  <URL> (1,047)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/07312111582D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,048)
5128

>  <Formula> (1,048)
C10H16

>  <MolWeight> (1,048)
136.23404

>  <Cat> (1,048)
S6275

>  <Name> (1,048)
(?)-¦Â-Pinene

>  <Synonyms> (1,048)
Nopinene

>  <Target> (1,048)
Others

>  <Form> (1,048)
free base

>  <CAS> (1,048)
18172-67-3

>  <URL> (1,048)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,049)
5130

>  <Formula> (1,049)
C6H12O2

>  <MolWeight> (1,049)
116.15828

>  <Cat> (1,049)
S6278

>  <Name> (1,049)
4-Methylvaleric acid

>  <Synonyms> (1,049)
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4

>  <Target> (1,049)
Others

>  <Form> (1,049)
free base

>  <CAS> (1,049)
646-07-1

>  <URL> (1,049)
http://www.selleck.cn/products/4-methylvaleric-acid.html

$$$$

csChFnd80/07312111582D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6375    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0647    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
5137

>  <Formula> (1,050)
C6H5NO3

>  <MolWeight> (1,050)
139.1088

>  <Cat> (1,050)
S6285

>  <Name> (1,050)
6-Hydroxynicotinic acid

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Others

>  <Form> (1,050)
free base

>  <CAS> (1,050)
5006-66-6

>  <URL> (1,050)
http://www.selleck.cn/products/6-hydroxynicotinic-acid.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6144    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
5142

>  <Formula> (1,051)
C7H6O4

>  <MolWeight> (1,051)
154.12014

>  <Cat> (1,051)
S6293

>  <Name> (1,051)
2,4-Dihydroxybenzoic acid

>  <Synonyms> (1,051)
¦Â-resorcylic acid, p-Hydroxysalicylic acid

>  <Target> (1,051)
Others

>  <Form> (1,051)
free base

>  <CAS> (1,051)
89-86-1

>  <URL> (1,051)
http://www.selleck.cn/products/2-4-dihydroxybenzoic-acid.html

$$$$

csChFnd80/07312111582D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
5143

>  <Formula> (1,052)
C9H12O3

>  <MolWeight> (1,052)
168.18978

>  <Cat> (1,052)
S6294

>  <Name> (1,052)
1,3,5-Trimethoxybenzene

>  <Synonyms> (1,052)
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Trimethylphloroglucinol

>  <Target> (1,052)
Others

>  <Form> (1,052)
free base

>  <CAS> (1,052)
621-23-8

>  <URL> (1,052)
http://www.selleck.cn/products/1-3-5-trimethoxybenzene.html

$$$$

csChFnd80/07312111582D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
5150

>  <Formula> (1,053)
C6H10O

>  <MolWeight> (1,053)
98.143

>  <Cat> (1,053)
S6303

>  <Name> (1,053)
trans-2-Hexenal

>  <Synonyms> (1,053)
leaf aldehyde

>  <Target> (1,053)
Others

>  <Form> (1,053)
free base

>  <CAS> (1,053)
6728-26-3

>  <URL> (1,053)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
5153

>  <Formula> (1,054)
C8H10O

>  <MolWeight> (1,054)
122.1644

>  <Cat> (1,054)
S6308

>  <Name> (1,054)
4-Ethylphenol

>  <Synonyms> (1,054)
p-Ethylphenol, 4-Hydroxyphenylethane

>  <Target> (1,054)
Others

>  <Form> (1,054)
free base

>  <CAS> (1,054)
123-07-9

>  <URL> (1,054)
http://www.selleck.cn/products/4-ethylphenol.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
5164

>  <Formula> (1,055)
C9H10O4

>  <MolWeight> (1,055)
182.1733

>  <Cat> (1,055)
S6323

>  <Name> (1,055)
2,6-Dimethoxybenzoic acid

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Others

>  <Form> (1,055)
free base

>  <CAS> (1,055)
1466-76-8

>  <URL> (1,055)
http://www.selleck.cn/products/2-6-dimethoxybenzoic-acid.html

$$$$

csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
5165

>  <Formula> (1,056)
C11H14N2O

>  <MolWeight> (1,056)
190.24166

>  <Cat> (1,056)
S6324

>  <Name> (1,056)
5-Methoxytryptamine

>  <Synonyms> (1,056)
Mexamine, Methoxytryptamine

>  <Target> (1,056)
5-HT Receptor

>  <Form> (1,056)
free base

>  <CAS> (1,056)
608-07-1

>  <URL> (1,056)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,057)
5173

>  <Formula> (1,057)
C9H10O4

>  <MolWeight> (1,057)
182.1733

>  <Cat> (1,057)
S6338

>  <Name> (1,057)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,057)
Dihydrocaffeic acid

>  <Target> (1,057)
Others

>  <Form> (1,057)
free base

>  <CAS> (1,057)
1078-61-1

>  <URL> (1,057)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/07312111582D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
5177

>  <Formula> (1,058)
C6H10O7

>  <MolWeight> (1,058)
194.1394

>  <Cat> (1,058)
S6343

>  <Name> (1,058)
D-Glucuronic acid

>  <Synonyms> (1,058)
D-Glucopyranuronic Acid

>  <Target> (1,058)
Others

>  <Form> (1,058)
free base

>  <CAS> (1,058)
6556-12-3

>  <URL> (1,058)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/07312111582D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
5180

>  <Formula> (1,059)
C27H46O2

>  <MolWeight> (1,059)
402.65294

>  <Cat> (1,059)
S6348

>  <Name> (1,059)
(+)-Delta-Tocopherol

>  <Synonyms> (1,059)
8-Methyltocol

>  <Target> (1,059)
Others

>  <Form> (1,059)
free base

>  <CAS> (1,059)
119-13-1

>  <URL> (1,059)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/07312111582D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6363    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,060)
5229

>  <Formula> (1,060)
C5H9NO4

>  <MolWeight> (1,060)
147.12926

>  <Cat> (1,060)
S6266

>  <Name> (1,060)
(S)-Glutamic acid

>  <Synonyms> (1,060)
L-Glutamic acid

>  <Target> (1,060)
GluR

>  <Form> (1,060)
free base

>  <CAS> (1,060)
56-86-0

>  <URL> (1,060)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/07312111582D

 38 36  0  0  0  0  0  0  0  0999 V2000
    7.2483    7.5001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    6.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    8.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    7.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    5.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397    4.0245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    6.0897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2521    3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    7.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    4.0162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8613    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.0279    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    8.1890    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    1.2094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    5.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    9.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    1.9145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    4.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    6.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0636    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    1.2726    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 23 31  2  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
A   37
?xNa+?
A   38
yH2O
M  END
>  <Mol_ID> (1,061)
5236

>  <Formula> (1,061)
C6H18O24P6R2

>  <MolWeight> (1,061)
660.035286

>  <Cat> (1,061)
S6315

>  <Name> (1,061)
Sodium phytate hydrate

>  <Synonyms> (1,061)
phytic acid sodium hydrate, Dodecasodium phytate, myo-inositol hexakis, Inositol hexakisphosphate

>  <Target> (1,061)
Others

>  <Form> (1,061)
hydrate

>  <CAS> (1,061)
14306-25-3

>  <URL> (1,061)
http://www.selleck.cn/products/sodium-phytate-hydrate.html

$$$$

csChFnd80/07312111582D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
5237

>  <Formula> (1,062)
C6H11NO2

>  <MolWeight> (1,062)
129.15704

>  <Cat> (1,062)
S6322

>  <Name> (1,062)
Pipecolic acid

>  <Synonyms> (1,062)
piperidine-2-carboxylic acid

>  <Target> (1,062)
Immunology & Inflamm

>  <Form> (1,062)
free base

>  <CAS> (1,062)
535-75-1

>  <URL> (1,062)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/07312111582D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
5241

>  <Formula> (1,063)
C21H19ClNO4+

>  <MolWeight> (1,063)
384.83286

>  <Cat> (1,063)
S1292

>  <Name> (1,063)
Chelerythrine Chloride

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
PKC

>  <Form> (1,063)
Chloride

>  <CAS> (1,063)
3895-92-9

>  <URL> (1,063)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07312111582D

 78 86  0  0  0  0  0  0  0  0999 V2000
    8.5180    7.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    6.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7264    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346    7.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9287    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3477    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1432    8.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3538    7.6916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3826   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    9.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929    9.7832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5700    8.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0044    8.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179   10.4715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0294    9.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2639   10.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3402    9.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5562    6.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5096   12.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7224   11.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9346   12.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1470   11.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3591   12.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5720   11.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5616   10.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,064)
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>  <MolWeight> (1,064)
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>  <Cat> (1,064)
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>  <Name> (1,064)
Polyphyllin VII

>  <Synonyms> (1,064)
Y-0166

>  <Target> (1,064)
Others

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
76296-75-8

>  <URL> (1,064)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,065)
5258

>  <Formula> (1,065)
C44H70O16

>  <MolWeight> (1,065)
855.017

>  <Cat> (1,065)
S9517

>  <Name> (1,065)
Liriope muscari baily saponins C

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Others

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
87480-46-4

>  <URL> (1,065)
http://www.selleck.cn/products/liriope-muscari-baily-saponins-c.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,066)
5259

>  <Formula> (1,066)
C9H8O3

>  <MolWeight> (1,066)
164.15802

>  <Cat> (1,066)
S9564

>  <Name> (1,066)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Anti-infection

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
7400-08-0

>  <URL> (1,066)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/07312111582D

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M  END
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5261

>  <Formula> (1,067)
C19H17N3O

>  <MolWeight> (1,067)
303.35778

>  <Cat> (1,067)
S2382

>  <Name> (1,067)
Evodiamine

>  <Synonyms> (1,067)
Isoevodiamine

>  <Target> (1,067)
NF-¦ÊB

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
518-17-2

>  <URL> (1,067)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
5262

>  <Formula> (1,068)
C15H8O6

>  <MolWeight> (1,068)
284.22042

>  <Cat> (1,068)
S2400

>  <Name> (1,068)
Rheic Acid

>  <Synonyms> (1,068)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,068)
Immunology & Inflamm

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
478-43-3

>  <URL> (1,068)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,069)
5263

>  <Formula> (1,069)
C38H42N2O6

>  <MolWeight> (1,069)
622.74988

>  <Cat> (1,069)
S2403

>  <Name> (1,069)
Tetrandrine

>  <Synonyms> (1,069)
Fanchinine

>  <Target> (1,069)
Calcium Channel

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
518-34-3

>  <URL> (1,069)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,070)
5275

>  <Formula> (1,070)
C10H8OS3

>  <MolWeight> (1,070)
240.36492

>  <Cat> (1,070)
S4744

>  <Name> (1,070)
Anethole trithione

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Others

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
532-11-6

>  <URL> (1,070)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/07312111582D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,071)
5284

>  <Formula> (1,071)
C10H20O

>  <MolWeight> (1,071)
156.2652

>  <Cat> (1,071)
S5868

>  <Name> (1,071)
DL-Menthol

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Others

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
89-78-1

>  <URL> (1,071)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/07312111582D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,072)
5287

>  <Formula> (1,072)
C14H12O5

>  <MolWeight> (1,072)
260.24208

>  <Cat> (1,072)
S5887

>  <Name> (1,072)
Khellin

>  <Synonyms> (1,072)
Amicardine, Corafurone, Methafrone

>  <Target> (1,072)
Anti-infection

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
82-02-0

>  <URL> (1,072)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/07312111582D

 44 47  0  0  0  0  0  0  0  0999 V2000
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   14.5778    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5790    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7900    4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  2  0  0  0  0
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M  END
>  <Mol_ID> (1,073)
5322

>  <Formula> (1,073)
C29H36O15

>  <MolWeight> (1,073)
624.58714

>  <Cat> (1,073)
S6426

>  <Name> (1,073)
Hesperidin methylchalcone

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
24292-52-2

>  <URL> (1,073)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,074)
5324

>  <Formula> (1,074)
C10H12O3

>  <MolWeight> (1,074)
180.20048

>  <Cat> (1,074)
S6429

>  <Name> (1,074)
Coniferyl?alcohol

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Others

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
458-35-5

>  <URL> (1,074)
http://www.selleck.cn/products/coniferyl-alcohol.html

$$$$

csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,075)
5326

>  <Formula> (1,075)
C13H18O

>  <MolWeight> (1,075)
190.28142

>  <Cat> (1,075)
S6431

>  <Name> (1,075)
Damascenone

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Others

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
23696-85-7

>  <URL> (1,075)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/07312111582D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
5345

>  <Formula> (1,076)
C22H32O2

>  <MolWeight> (1,076)
328.48828

>  <Cat> (1,076)
S6454

>  <Name> (1,076)
Docosahexaenoic Acid

>  <Synonyms> (1,076)
DHA, cervonic acid, doconexent

>  <Target> (1,076)
Others

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
6217-54-5

>  <URL> (1,076)
http://www.selleck.cn/products/docosahexaenoic-acid.html

$$$$

csChFnd80/07312111582D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.7024    3.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9556    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1263    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6869    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6764    9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0362    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
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  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
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 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
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 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,077)
5347

>  <Formula> (1,077)
C30H46O4

>  <MolWeight> (1,077)
470.68384

>  <Cat> (1,077)
S6456

>  <Name> (1,077)
Glycyrrhetinic acid

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Others

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
1449-05-4

>  <URL> (1,077)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/07312111582D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
5353

>  <Formula> (1,078)
C16H15NO3

>  <MolWeight> (1,078)
269.2952

>  <Cat> (1,078)
S6464

>  <Name> (1,078)
Ftaxilide

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Anti-infection

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
19368-18-4

>  <URL> (1,078)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/07312111582D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    2.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,079)
5365

>  <Formula> (1,079)
C9H10O4

>  <MolWeight> (1,079)
182.1733

>  <Cat> (1,079)
S6479

>  <Name> (1,079)
Isohomovanillic acid

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Others

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
1131-94-8

>  <URL> (1,079)
http://www.selleck.cn/products/isohomovanillic-acid.html

$$$$

csChFnd80/07312111582D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
6639

>  <Formula> (1,080)
C18H16O3

>  <MolWeight> (1,080)
280.31784

>  <Cat> (1,080)
S2188

>  <Name> (1,080)
Phenprocoumon

>  <Synonyms> (1,080)
Marcoumar, Marcumar and Falithrom

>  <Target> (1,080)
5-alpha Reductase

>  <Form> (1,080)
free base

>  <CAS> (1,080)
435-97-2,53621-47-9 (sodium salt)

>  <URL> (1,080)
http://www.selleck.cn/products/Phenprocoumon(Marcumar).html

$$$$

csChFnd80/07312111582D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4268    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    4.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    6.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
6649

>  <Formula> (1,081)
C12H12O2

>  <MolWeight> (1,081)
188.22248

>  <Cat> (1,081)
S6493

>  <Name> (1,081)
n-Butylidenephthalide

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Others

>  <Form> (1,081)
free base

>  <CAS> (1,081)
551-08-6

>  <URL> (1,081)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/07312111582D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
6712

>  <Formula> (1,082)
C15H14O3

>  <MolWeight> (1,082)
242.26986

>  <Cat> (1,082)
S6601

>  <Name> (1,082)
(¡À)-Equol

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Estrogen/progestogen

>  <Form> (1,082)
free base

>  <CAS> (1,082)
94105-90-5

>  <URL> (1,082)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/07312111582D

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
6719

>  <Formula> (1,083)
C9H10O5

>  <MolWeight> (1,083)
198.1727

>  <Cat> (1,083)
S6613

>  <Name> (1,083)
Vanillylmandelic acid

>  <Synonyms> (1,083)
VMA

>  <Target> (1,083)
Others

>  <Form> (1,083)
free base

>  <CAS> (1,083)
55-10-7

>  <URL> (1,083)
http://www.selleck.cn/products/vanillylmandelic-acid.html

$$$$

csChFnd80/07312111582D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3542    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.5181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8168    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  4  1  0  0  0  0
  5  6  1  0  0  0  0
 11  6  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  6  0  0  0
  8  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
6741

>  <Formula> (1,084)
C11H12N2O

>  <MolWeight> (1,084)
188.22578

>  <Cat> (1,084)
S5850

>  <Name> (1,084)
Vasicine

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Others

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
6159-55-3

>  <URL> (1,084)
http://www.selleck.cn/products/vasicine.html

$$$$

csChFnd80/07312111582D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Target> (1,085)
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>  <Form> (1,085)
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>  <CAS> (1,085)
7787-20-4

>  <URL> (1,085)
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>  <Formula> (1,086)
C12H14N2O2

>  <MolWeight> (1,086)
218.25176

>  <Cat> (1,086)
S5828

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L-Abrine

>  <Synonyms> (1,086)
N-Methyl-L-tryptophan

>  <Target> (1,086)
Others

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
526-31-8

>  <URL> (1,086)
http://www.selleck.cn/products/l-abrine.html

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csChFnd80/07312111582D

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6871

>  <Formula> (1,087)
C18H37NO2

>  <MolWeight> (1,087)
299.49188

>  <Cat> (1,087)
S2210

>  <Name> (1,087)
Sphingosine

>  <Synonyms> (1,087)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (1,087)
Others

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
123-78-4

>  <URL> (1,087)
http://www.selleck.cn/products/sphingosine.html

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6917

>  <Formula> (1,088)
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>  <MolWeight> (1,088)
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>  <Cat> (1,088)
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>  <Name> (1,088)
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>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
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>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
62025-49-4

>  <URL> (1,088)
http://www.selleck.cn/products/ginsenoside-f2.html

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M  END
>  <Mol_ID> (1,089)
6918

>  <Formula> (1,089)
C33H40O18

>  <MolWeight> (1,089)
724.6599

>  <Cat> (1,089)
S9096

>  <Name> (1,089)
ligustroflavone

>  <Synonyms> (1,089)
Nuezhenoside

>  <Target> (1,089)
AMPK

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
260413-62-5

>  <URL> (1,089)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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>  <Mol_ID> (1,090)
6919

>  <Formula> (1,090)
C42H66O14

>  <MolWeight> (1,090)
794.96504

>  <Cat> (1,090)
S9116

>  <Name> (1,090)
Chikusetsusaponin Iva

>  <Synonyms> (1,090)
Calenduloside F

>  <Target> (1,090)
Immunology & Inflammation related

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
51415-02-2

>  <URL> (1,090)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/07312111582D

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M  END
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>  <Formula> (1,091)
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>  <MolWeight> (1,091)
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>  <Cat> (1,091)
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>  <Name> (1,091)
(20S)Ginsenoside Rg2

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Others

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
52286-74-5

>  <URL> (1,091)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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M  END
>  <Mol_ID> (1,092)
6921

>  <Formula> (1,092)
C48H28O30

>  <MolWeight> (1,092)
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>  <Cat> (1,092)
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>  <Name> (1,092)
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>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Immunology & Inflammation related

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
65995-63-3

>  <URL> (1,092)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,093)
6922

>  <Formula> (1,093)
C45H73NO16

>  <MolWeight> (1,093)
884.05822

>  <Cat> (1,093)
S9144

>  <Name> (1,093)
Solasonine

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Immunology & Inflammation related

>  <Form> (1,093)
Free Base

>  <CAS> (1,093)
19121-58-5

>  <URL> (1,093)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,094)
6923

>  <Formula> (1,094)
C45H73NO15

>  <MolWeight> (1,094)
868.05882

>  <Cat> (1,094)
S9145

>  <Name> (1,094)
Solamargine

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
P-gp

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
20311-51-7

>  <URL> (1,094)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07312111582D

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M  END
>  <Mol_ID> (1,095)
6925

>  <Formula> (1,095)
C28H34O14

>  <MolWeight> (1,095)
594.56116

>  <Cat> (1,095)
S9235

>  <Name> (1,095)
Didymin

>  <Synonyms> (1,095)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (1,095)
p53

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
14259-47-3

>  <URL> (1,095)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,096)
6926

>  <Formula> (1,096)
C28H32O14

>  <MolWeight> (1,096)
592.54528

>  <Cat> (1,096)
S9290

>  <Name> (1,096)
Linarin

>  <Synonyms> (1,096)
Acaciin, Buddleoside, Acacetin-7-O-rutinoside

>  <Target> (1,096)
Immunology & Inflammation related

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
480-36-4

>  <URL> (1,096)
http://www.selleck.cn/products/linarin.html

$$$$

csChFnd80/07312111582D

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>  <Mol_ID> (1,097)
6927

>  <Formula> (1,097)
C30H38O11

>  <MolWeight> (1,097)
574.61612

>  <Cat> (1,097)
S9305

>  <Name> (1,097)
Toosendanin

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Others

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
58812-37-6

>  <URL> (1,097)
http://www.selleck.cn/products/toosendanin.html

$$$$
