untitled.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (1)
13

>  <Formula> (1)
C53H84NO14P

>  <MolWeight> (1)
990.206121

>  <Cat> (1)
S1022

>  <Name> (1)
Deforolimus (MK-8669) 

>  <Synonyms> (1)
AP23573, MK-8669

>  <Target> (1)
mTOR

>  <Form> (1)
Free Base

>  <CAS> (1)
572924-54-0

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

$$$$
RAPAMYCIN.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (2)
27

>  <Formula> (2)
C51H79NO13

>  <MolWeight> (2)
914.17186

>  <Cat> (2)
S1039

>  <Name> (2)
Rapamycin (Sirolimus)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
mTOR 

>  <Form> (2)
Free Base

>  <CAS> (2)
53123-88-9

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

$$$$
Everolimus.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (3)
74

>  <Formula> (3)
C53H83NO14

>  <MolWeight> (3)
958.22442

>  <Cat> (3)
S1120

>  <Name> (3)
Everolimus (RAD001)

>  <Synonyms> (3)
Certican, Zortress, Afinitor

>  <Target> (3)
mTOR

>  <Form> (3)
Free Base

>  <CAS> (3)
159351-69-6

>  <URL> (3)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
untitled.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (4)
84

>  <Formula> (4)
C31H43N3O8

>  <MolWeight> (4)
585.68842

>  <Cat> (4)
S1141

>  <Name> (4)
17-AAG (Tanespimycin)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
HSP

>  <Form> (4)
Free Base

>  <CAS> (4)
75747-14-7

>  <URL> (4)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (5)
86

>  <Formula> (5)
C32H49ClN4O8

>  <MolWeight> (5)
653.20646

>  <Cat> (5)
S1142

>  <Name> (5)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (5)
NSC 707545 

>  <Target> (5)
HSP

>  <Form> (5)
Hydrochloride

>  <CAS> (5)
467214-21-7

>  <URL> (5)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
Docetaxel.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (6)
91

>  <Formula> (6)
C43H53NO14

>  <MolWeight> (6)
807.87922

>  <Cat> (6)
S1148

>  <Name> (6)
Docetaxel (Taxotere)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
Microtubule Associated

>  <Form> (6)
Free Base

>  <CAS> (6)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (7)
92

>  <Formula> (7)
C47H51NO14

>  <MolWeight> (7)
853.90614

>  <Cat> (7)
S1150

>  <Name> (7)
Paclitaxel (Taxol)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
Microtubule Associated

>  <Form> (7)
Free Base

>  <CAS> (7)
33069-62-4

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

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (8)
111

>  <Formula> (8)
C35H46FN5O9S

>  <MolWeight> (8)
731.8312432

>  <Cat> (8)
S1183

>  <Name> (8)
Danoprevir (ITMN-191)

>  <Synonyms> (8)
RG7227, ITMN-191, RO5190591

>  <Target> (8)
Proteasome, HCV Protease

>  <Form> (8)
Free Base

>  <CAS> (8)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/10282013262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
187

>  <Formula> (9)
C17H21ClN2O2

>  <MolWeight> (9)
320.81384

>  <Cat> (9)
S1898

>  <Name> (9)
Tropisetron HCl

>  <Synonyms> (9)
Navoban

>  <Target> (9)
5-HT Receptor

>  <Form> (9)
Hydrochloride

>  <CAS> (9)
105826-92-4 

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

$$$$
Vitamin B12.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (10)
189

>  <Formula> (10)
C63H88CoN14O14P

>  <MolWeight> (10)
1355.365181

>  <Cat> (10)
S1902

>  <Name> (10)
Vitamin B12

>  <Synonyms> (10)
Cobalamin, vitamin B-12, Cyanocobalamin 

>  <Target> (10)
Vitamin

>  <Form> (10)
Free Base

>  <CAS> (10)
68-19-9

>  <URL> (10)
http://www.selleckchem.com/products/Vitamin-B12.html

$$$$
Drospirenone.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (11)
240

>  <Formula> (11)
C24H30O3

>  <MolWeight> (11)
366.4932

>  <Cat> (11)
S1377

>  <Name> (11)
Drospirenone

>  <Synonyms> (11)
Angeliq

>  <Target> (11)
Estrogen/progestogen Receptor

>  <Form> (11)
Free Base

>  <CAS> (11)
67392-87-4

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (12)
315

>  <Formula> (12)
C62H111N11O12

>  <MolWeight> (12)
1202.61124

>  <Cat> (12)
S1514

>  <Name> (12)
Cyclosporine (Neoral)

>  <Synonyms> (12)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya 

>  <Target> (12)
phosphatase

>  <Form> (12)
Free Base

>  <CAS> (12)
79217-60-0

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

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (13)
336

>  <Formula> (13)
C47H73NO17

>  <MolWeight> (13)
924.07902

>  <Cat> (13)
S1636

>  <Name> (13)
Amphotericin B

>  <Synonyms> (13)
N/A

>  <Target> (13)
Antifection

>  <Form> (13)
Free Base

>  <CAS> (13)
1397-89-3

>  <URL> (13)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Clarithromycin.cdx
csChFnd80/10282013262D

 52 54  0  0  0  0  0  0  0  0999 V2000
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 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
 33 34  1  6  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 28 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 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  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
 42 47  1  1  0  0  0
 43 48  1  6  0  0  0
 41 49  1  6  0  0  0
 43 50  1  1  0  0  0
 50 51  1  0  0  0  0
 11 46  1  6  0  0  0
  6 37  1  6  0  0  0
 24 52  1  0  0  0  0
M  END
>  <Mol_ID> (14)
338

>  <Formula> (14)
C38H69NO13

>  <MolWeight> (14)
747.95336

>  <Cat> (14)
S2555

>  <Name> (14)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (14)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (14)
P450

>  <Form> (14)
Free Base

>  <CAS> (14)
81103-11-9

>  <URL> (14)
http://www.selleckchem.com/products/clarithromycin.html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/10282013262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    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
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (15)
411

>  <Formula> (15)
C20H30BrNO3

>  <MolWeight> (15)
412.3611

>  <Cat> (15)
S1683

>  <Name> (15)
Ipratropium bromide

>  <Synonyms> (15)
Atrovent, Apovent, Aerovent

>  <Target> (15)
AChR

>  <Form> (15)
Bromide

>  <CAS> (15)
22254-24-6

>  <URL> (15)
http://www.selleckchem.com/products/Ipratropium-bromide.html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/10282013262D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 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  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
 18 23  1  0  0  0  0
  2 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  2  0  0  0  0
 28 29  1  0  0  0  0
 19 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 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (16)
462

>  <Formula> (16)
C43H51N3O11

>  <MolWeight> (16)
785.87854

>  <Cat> (16)
S1790

>  <Name> (16)
Rifaximin (Xifaxan)

>  <Synonyms> (16)
Rifacol, Fatroximin

>  <Target> (16)
DNA/RNA Synthesis

>  <Form> (16)
Free Base

>  <CAS> (16)
80621-81-4

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

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/10282013262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    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
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 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 21  1  0  0  0  0
M  END
>  <Mol_ID> (17)
494

>  <Formula> (17)
C18H24BrNO4

>  <MolWeight> (17)
398.29146

>  <Cat> (17)
S1978

>  <Name> (17)
Methscopolamine (Pamine)

>  <Synonyms> (17)
N/A 

>  <Target> (17)
AChR

>  <Form> (17)
quaternary-N bromide salt

>  <CAS> (17)
155-41-9

>  <URL> (17)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/10282013262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    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
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  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  2  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
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (18)
497

>  <Formula> (18)
C29H41F2N5O

>  <MolWeight> (18)
513.6655464

>  <Cat> (18)
S2003

>  <Name> (18)
Maraviroc

>  <Synonyms> (18)
UK-427857, Celsentri 

>  <Target> (18)
CCR5 

>  <Form> (18)
Free Base

>  <CAS> (18)
376348-65-1

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

$$$$
Butylscopolamine bromide.cdx
csChFnd80/10282013262D

 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
 11 17  1  0  0  0  0
 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> (19)
520

>  <Formula> (19)
C21H30BrNO4

>  <MolWeight> (19)
440.3712

>  <Cat> (19)
S2378

>  <Name> (19)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (19)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (19)
Others

>  <Form> (19)
Bromide

>  <CAS> (19)
149-64-4

>  <URL> (19)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$

csChFnd80/10282013262D

 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
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 23 17  1  0  0  0  0
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 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
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 33 43  1  0  0  0  0
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 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (20)
528

>  <Formula> (20)
C32H45BrN2O8

>  <MolWeight> (20)
665.6123

>  <Cat> (20)
S2387

>  <Name> (20)
Lappaconite Hydrobromide

>  <Synonyms> (20)
N/A

>  <Target> (20)
Others

>  <Form> (20)
Hydrobromide

>  <CAS> (20)
97792-45-5 

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

$$$$
Cabazitaxel.cdx
csChFnd80/10282013262D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   10.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885    8.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4050    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2113    7.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0363    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    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> (21)
596

>  <Formula> (21)
C45H57NO14

>  <MolWeight> (21)
835.93238

>  <Cat> (21)
S3022

>  <Name> (21)
Cabazitaxel (Jevtana)

>  <Synonyms> (21)
XRP-6258 

>  <Target> (21)
Microtubule Associated

>  <Form> (21)
Free Base

>  <CAS> (21)
183133-96-2

>  <URL> (21)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (22)
610

>  <Formula> (22)
C41H42N4O8

>  <MolWeight> (22)
718.79418

>  <Cat> (22)
S1786

>  <Name> (22)
Verteporfin (Visudyne)

>  <Synonyms> (22)
Visudyne

>  <Target> (22)
5-alpha Reductase 

>  <Form> (22)
Free Base

>  <CAS> (22)
129497-78-5

>  <URL> (22)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/10282013262D

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 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  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
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 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 44 45  1  0  0  0  0
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 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (23)
639

>  <Formula> (23)
C34H50N2O11S

>  <MolWeight> (23)
694.8326

>  <Cat> (23)
S2130

>  <Name> (23)
Atropine sulfate monohydrate

>  <Synonyms> (23)
Tropine 

>  <Target> (23)
AChR

>  <Form> (23)
Sulfate monohydrate

>  <CAS> (23)
5908-99-6

>  <URL> (23)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
ivermectin.cdx
csChFnd80/10282013262D

 68 74  0  0  0  0  0  0  0  0999 V2000
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   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5300    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3176   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0582    7.0073    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
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  4 10  1  0  0  0  0
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 16 14  1  1  0  0  0
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 18 22  1  6  0  0  0
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 43  7  2  0  0  0  0
 40 44  1  6  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 46 52  1  1  0  0  0
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 32 68  1  0  0  0  0
M  END
>  <Mol_ID> (24)
669

>  <Formula> (24)
C48H74O14

>  <MolWeight> (24)
875.09276

>  <Cat> (24)
S1351

>  <Name> (24)
Ivermectin

>  <Synonyms> (24)
Stromectol

>  <Target> (24)
Antifection

>  <Form> (24)
Free Base

>  <CAS> (24)
70288-86-7

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

$$$$

csChFnd80/10282013262D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (25)
705

>  <Formula> (25)
C38H72N2O12

>  <MolWeight> (25)
748.98448

>  <Cat> (25)
s1835

>  <Name> (25)
Azithromycin

>  <Synonyms> (25)
CP-62993, XZ-450

>  <Target> (25)
autophagy

>  <Form> (25)
Free Base

>  <CAS> (25)
83905-01-5

>  <URL> (25)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Cyclosporin A.cdx
csChFnd80/10282013262D

 85 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (26)
716

>  <Formula> (26)
C62H111N11O12

>  <MolWeight> (26)
1202.61124

>  <Cat> (26)
S2286

>  <Name> (26)
Cyclosporin A

>  <Synonyms> (26)
Cyclosporine A

>  <Target> (26)
phosphatase

>  <Form> (26)
Free Base

>  <CAS> (26)
59865-13-3

>  <URL> (26)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Oridonin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (27)
752

>  <Formula> (27)
C20H28O6

>  <MolWeight> (27)
364.43272

>  <Cat> (27)
S2335

>  <Name> (27)
Oridonin (Isodonol)

>  <Synonyms> (27)
Isodonol

>  <Target> (27)
Others

>  <Form> (27)
Free Base

>  <CAS> (27)
28957-04-2

>  <URL> (27)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Curcumol.cdx
csChFnd80/10282013262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (28)
772

>  <Formula> (28)
C15H24O2

>  <MolWeight> (28)
236.34986

>  <Cat> (28)
S2407

>  <Name> (28)
Curcumol

>  <Synonyms> (28)
N/A

>  <Target> (28)
JAK

>  <Form> (28)
Free Base

>  <CAS> (28)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/10282013262D

 58 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
777

>  <Formula> (29)
C41H68O14

>  <MolWeight> (29)
784.97022

>  <Cat> (29)
S2415

>  <Name> (29)
Astragaloside A

>  <Synonyms> (29)
Cyclosiversioside F

>  <Target> (29)
Calcium Channel

>  <Form> (29)
Free Base

>  <CAS> (29)
83207-58-3

>  <URL> (29)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (30)
817

>  <Formula> (30)
C17H22BrNO4

>  <MolWeight> (30)
384.26488

>  <Cat> (30)
S2508

>  <Name> (30)
Scopolamine hydrobromide

>  <Synonyms> (30)
N/A

>  <Target> (30)
AChR

>  <Form> (30)
Hydrobromide

>  <CAS> (30)
114-49-8

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

$$$$
P.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (31)
840

>  <Formula> (31)
C43H68ClNO11

>  <MolWeight> (31)
810.45312

>  <Cat> (31)
S5004

>  <Name> (31)
Pimecrolimus

>  <Synonyms> (31)
Elidel, SDZ-ASM-981

>  <Target> (31)
Others

>  <Form> (31)
Free Base

>  <CAS> (31)
137071-32-0

>  <URL> (31)
http://www.selleckchem.com/products/Pimecrolimus.html

$$$$
erythromycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (32)
853

>  <Formula> (32)
C37H67NO13

>  <MolWeight> (32)
733.92678

>  <Cat> (32)
s1635

>  <Name> (32)
Erythromycin

>  <Synonyms> (32)
E-Mycin

>  <Target> (32)
Antifection

>  <Form> (32)
Free Base

>  <CAS> (32)
114-07-8

>  <URL> (32)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
Trospium chloride.cdx
csChFnd80/10282013262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
859

>  <Formula> (33)
C25H30ClNO3

>  <MolWeight> (33)
427.9636

>  <Cat> (33)
S2549

>  <Name> (33)
Trospium chloride (Sanctura)

>  <Synonyms> (33)
Sanctura

>  <Target> (33)
AChR

>  <Form> (33)
quaternary-N chloride salt

>  <CAS> (33)
10405-02-4

>  <URL> (33)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/10282013262D

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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 35 43  1  6  0  0  0
 39 44  1  1  0  0  0
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 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (34)
987

>  <Formula> (34)
C33H47NO13

>  <MolWeight> (34)
665.72518

>  <Cat> (34)
S1517

>  <Name> (34)
Natamycin

>  <Synonyms> (34)
Pimaricin

>  <Target> (34)
Antifection

>  <Form> (34)
Free Base

>  <CAS> (34)
7681-93-8

>  <URL> (34)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/10282013262D

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   23.0279   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
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M  END
>  <Mol_ID> (35)
988

>  <Formula> (35)
C47H75NO17

>  <MolWeight> (35)
926.0949

>  <Cat> (35)
S1934

>  <Name> (35)
Nystatin (Fungicidin)

>  <Synonyms> (35)
N/A

>  <Target> (35)
Others

>  <Form> (35)
Free Base

>  <CAS> (35)
1400-61-9

>  <URL> (35)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
10-DAB.cdx
csChFnd80/10282013262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (36)
1001

>  <Formula> (36)
C29H36O10

>  <MolWeight> (36)
544.59014

>  <Cat> (36)
S2409

>  <Name> (36)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
Others

>  <Form> (36)
Free Base

>  <CAS> (36)
32981-86-5

>  <URL> (36)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/10282013262D

 61 66  0  0  0  0  0  0  0  0999 V2000
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    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4294    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    4.0931    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
  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
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
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 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 14  1  0  0  0  0
 25 26  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 24  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
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 31 38  1  1  0  0  0
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 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
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 23 60  1  0  0  0  0
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M  END
>  <Mol_ID> (37)
1002

>  <Formula> (37)
C45H53NO14

>  <MolWeight> (37)
831.90062

>  <Cat> (37)
S2408

>  <Name> (37)
Cephalomannine

>  <Synonyms> (37)
N/A

>  <Target> (37)
Others

>  <Form> (37)
Free Base

>  <CAS> (37)
71610-00-9

>  <URL> (37)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Scopine.cdx
csChFnd80/10282013262D

 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
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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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    1.1147    6.4273    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
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  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
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
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  1 12  1  1  0  0  0
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  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (38)
1010

>  <Formula> (38)
C8H13NO2

>  <MolWeight> (38)
155.19432

>  <Cat> (38)
S2545

>  <Name> (38)
Scopine

>  <Synonyms> (38)
N/A

>  <Target> (38)
Adrenergic Receptor

>  <Form> (38)
Free Base

>  <CAS> (38)
498-45-3

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

$$$$

csChFnd80/10282013262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 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 21  1  0  0  0  0
 20 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
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (39)
1031

>  <Formula> (39)
C19H24BrNO5S2

>  <MolWeight> (39)
490.43156

>  <Cat> (39)
S2547

>  <Name> (39)
Tiotropium Bromide hydrate

>  <Synonyms> (39)
N/A 

>  <Target> (39)
AChR

>  <Form> (39)
quaternary-N bromide salt&hydr

>  <CAS> (39)
139404-48-1

>  <URL> (39)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tylosin tartrate.cdx
csChFnd80/10282013262D

 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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   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
   12.1075   15.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951   16.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   17.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   16.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   13.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   12.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   13.4158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   14.1158    0.0000 C   0  0  1  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
   15.5444    6.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   16.7568    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6941    9.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3361    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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M  END
>  <Mol_ID> (40)
1047

>  <Formula> (40)
C50H83NO23

>  <MolWeight> (40)
1066.18692

>  <Cat> (40)
S3162

>  <Name> (40)
Tylosin tartrate

>  <Synonyms> (40)
N/A 

>  <Target> (40)
Antifection

>  <Form> (40)
Tartrate

>  <CAS> (40)
74610-55-2

>  <URL> (40)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Benztropine mesylate.cdx
csChFnd80/10282013262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
1048

>  <Formula> (41)
C22H29NO4S

>  <MolWeight> (41)
403.53496

>  <Cat> (41)
S3163

>  <Name> (41)
Benztropine mesylate

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Histamine Receptor

>  <Form> (41)
Mesylate

>  <CAS> (41)
132-17-2

>  <URL> (41)
http://www.selleckchem.com/products/benztropine-mesylate.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/10282013262D

 60 62  0  0  0  0  0  0  0  0999 V2000
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 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
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 49 54  1  1  0  0  0
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 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
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M  END
>  <Mol_ID> (42)
1178

>  <Formula> (42)
C43H75NO16

>  <MolWeight> (42)
862.0527

>  <Cat> (42)
S4060

>  <Name> (42)
Erythromycin Ethylsuccinate

>  <Synonyms> (42)
N/A

>  <Target> (42)
Antifection

>  <Form> (42)
Free Base

>  <CAS> (42)
1264-62-6

>  <URL> (42)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Roxithromycin.cdx
csChFnd80/10282013262D

 58 60  0  0  0  0  0  0  0  0999 V2000
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    4.8455   14.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8350    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904   12.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    8.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    5.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1050    7.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    8.6904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6269    8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    5.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    9.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5299    7.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7423    8.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7423   10.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   10.7904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3174   10.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6773    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8897    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1022    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1022    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299   12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    7.9929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5299    6.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1588    8.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4545    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8897    0.2948    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
  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
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  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 12 23  1  1  0  0  0
  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
 10 26  1  1  0  0  0
  2 27  1  6  0  0  0
 13 28  1  6  0  0  0
  5 29  1  6  0  0  0
 11 30  1  6  0  0  0
  6 31  1  6  0  0  0
 32 31  1  6  0  0  0
 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
  7 35  1  0  0  0  0
 36 30  1  1  0  0  0
 32 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 41  1  0  0  0  0
 41 32  1  0  0  0  0
 36 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 46  1  0  0  0  0
 46 36  1  0  0  0  0
 40 47  1  6  0  0  0
 38 48  1  6  0  0  0
 43 49  1  6  0  0  0
  7 50  1  1  0  0  0
 37 51  1  1  0  0  0
 48 52  1  0  0  0  0
 48 53  1  0  0  0  0
 45 54  1  0  0  0  0
 45 55  1  1  0  0  0
 55 56  1  0  0  0  0
 44 57  1  1  0  0  0
  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (43)
1225

>  <Formula> (43)
C41H76N2O15

>  <MolWeight> (43)
837.04654

>  <Cat> (43)
S2506

>  <Name> (43)
Roxithromycin (Roxl-150)

>  <Synonyms> (43)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (43)
Antifection

>  <Form> (43)
Free Base

>  <CAS> (43)
80214-83-1

>  <URL> (43)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Hyoscyamine (L).cdx
csChFnd80/10282013262D

 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
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    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> (44)
1271

>  <Formula> (44)
C17H23NO3

>  <MolWeight> (44)
289.36942

>  <Cat> (44)
S4014

>  <Name> (44)
Hyoscyamine (Daturine)

>  <Synonyms> (44)
N/A

>  <Target> (44)
AChR

>  <Form> (44)
Free Base

>  <CAS> (44)
101-31-5

>  <URL> (44)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

$$$$
retapamulin.cdx
csChFnd80/10282013262D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    3.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    6.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7744    2.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3908    3.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6808    5.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8680    2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220    0.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4597    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6341    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3771    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7208    3.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6015    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2278    7.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485    8.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1024    6.0148    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
  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
  1  9  1  1  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
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 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
 17 18  1  0  0  0  0
 18 19  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 17  1  0  0  0  0
 18 15  1  6  0  0  0
 19 25  1  6  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (45)
1288

>  <Formula> (45)
C30H47NO4S

>  <MolWeight> (45)
517.76348

>  <Cat> (45)
S4056

>  <Name> (45)
Retapamulin

>  <Synonyms> (45)
N/A

>  <Target> (45)
Antifection

>  <Form> (45)
Free Base

>  <CAS> (45)
224452-66-8

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

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/10282013262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    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
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  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  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  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 17  1  0  0  0  0
M  END
>  <Mol_ID> (46)
1325

>  <Formula> (46)
C17H24BrNO3

>  <MolWeight> (46)
370.28136

>  <Cat> (46)
S4024

>  <Name> (46)
Homatropine Methylbromide

>  <Synonyms> (46)
N/A

>  <Target> (46)
AChR

>  <Form> (46)
quaternary-N bromide salt

>  <CAS> (46)
80-49-9

>  <URL> (46)
http://www.selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/10282013262D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (47)
1326

>  <Formula> (47)
C16H22BrNO3

>  <MolWeight> (47)
356.25478

>  <Cat> (47)
S4025

>  <Name> (47)
Homatropine Bromide

>  <Synonyms> (47)
N/A

>  <Target> (47)
AChR

>  <Form> (47)
quaternary-N bromide salt

>  <CAS> (47)
51-56-9

>  <URL> (47)
http://www.selleckchem.com/products/homatropine-bromide.html

$$$$
Tilmicosin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (48)
1335

>  <Formula> (48)
C46H80N2O13

>  <MolWeight> (48)
869.133

>  <Cat> (48)
S4122

>  <Name> (48)
Tilmicosin

>  <Synonyms> (48)
N/A

>  <Target> (48)
Antifection

>  <Form> (48)
Free Base

>  <CAS> (48)
108050-54-0

>  <URL> (48)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/10282013262D

 54 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
1340

>  <Formula> (49)
C38H76N2O14

>  <MolWeight> (49)
785.01504

>  <Cat> (49)
S4147

>  <Name> (49)
Azithromycin Dihydrate

>  <Synonyms> (49)
N/A

>  <Target> (49)
Antifection

>  <Form> (49)
Free Base

>  <CAS> (49)
117772-70-0

>  <URL> (49)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Cepharanthine.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (50)
1385

>  <Formula> (50)
C37H38N2O6

>  <MolWeight> (50)
606.70742

>  <Cat> (50)
S4238

>  <Name> (50)
Cepharanthine

>  <Synonyms> (50)
N/A

>  <Target> (50)
TNF-alpha

>  <Form> (50)
Free Base

>  <CAS> (50)
481-49-2

>  <URL> (50)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/10282013262D

 60 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
1387

>  <Formula> (51)
C42H78N2O14

>  <MolWeight> (51)
835.07372

>  <Cat> (51)
S4213

>  <Name> (51)
Dirithromycin

>  <Synonyms> (51)
N/A

>  <Target> (51)
Antifection

>  <Form> (51)
Free Base

>  <CAS> (51)
62013-04-1

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

$$$$
fidaxomicin.cdx
csChFnd80/10282013262D

 74 77  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (52)
1432

>  <Formula> (52)
C52H74Cl2O18

>  <MolWeight> (52)
1058.03916

>  <Cat> (52)
S4227

>  <Name> (52)
Fidaxomicin

>  <Synonyms> (52)
N/A

>  <Target> (52)
DNA/RNA Synthes

>  <Form> (52)
Free Base

>  <CAS> (52)
873857-62-6

>  <URL> (52)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
Rifabutin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (53)
1475

>  <Formula> (53)
C46H62N4O11

>  <MolWeight> (53)
847.00468

>  <Cat> (53)
S1741

>  <Name> (53)
Rifabutin

>  <Synonyms> (53)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (53)
Antifection

>  <Form> (53)
Free Base

>  <CAS> (53)
72559-06-9

>  <URL> (53)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/10282013262D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (54)
1476

>  <Formula> (54)
C43H58N4O12

>  <MolWeight> (54)
822.94022

>  <Cat> (54)
S1764

>  <Name> (54)
Rifampin

>  <Synonyms> (54)
Rifampicin

>  <Target> (54)
DNA/RNA Synthesis

>  <Form> (54)
Free Base

>  <CAS> (54)
13292-46-1

>  <URL> (54)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/10282013262D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (55)
1477

>  <Formula> (55)
C47H64N4O12

>  <MolWeight> (55)
877.03066

>  <Cat> (55)
S1760

>  <Name> (55)
Rifapentine

>  <Synonyms> (55)
Cyclopentylrifampicin

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
Free Base

>  <CAS> (55)
61379-65-5

>  <URL> (55)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Anidulafungin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (56)
1512

>  <Formula> (56)
C58H73N7O17

>  <MolWeight> (56)
1140.23692

>  <Cat> (56)
S4286

>  <Name> (56)
Anidulafungin (LY303366)

>  <Synonyms> (56)
N/A

>  <Target> (56)
Antifection

>  <Form> (56)
Free Base

>  <CAS> (56)
166663-25-8

>  <URL> (56)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Daptomycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (57)
1528

>  <Formula> (57)
C72H101N17O26

>  <MolWeight> (57)
1620.67064

>  <Cat> (57)
S1373

>  <Name> (57)
Daptomycin

>  <Synonyms> (57)
LY146032

>  <Target> (57)
Others

>  <Form> (57)
Free Base

>  <CAS> (57)
103060-53-3

>  <URL> (57)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (58)
1534

>  <Formula> (58)
C44H69NO12

>  <MolWeight> (58)
804.01816

>  <Cat> (58)
S5003

>  <Name> (58)
Tacrolimus (FK506)

>  <Synonyms> (58)
FR900506

>  <Target> (58)
mTOR

>  <Form> (58)
Free Base

>  <CAS> (58)
104987-11-3

>  <URL> (58)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (59)
1537

>  <Formula> (59)
C56H87NO16

>  <MolWeight> (59)
1030.28708

>  <Cat> (59)
S1044

>  <Name> (59)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (59)
N/A

>  <Target> (59)
mTOR

>  <Form> (59)
Free Base

>  <CAS> (59)
162635-04-3

>  <URL> (59)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/10282013262D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (60)
1732

>  <Formula> (60)
C44H70O22

>  <MolWeight> (60)
951.0134

>  <Cat> (60)
S4742

>  <Name> (60)
Rebaudioside C

>  <Synonyms> (60)
Dulcoside B

>  <Target> (60)
Others

>  <Form> (60)
Free Base

>  <CAS> (60)
63550-99-2

>  <URL> (60)
http://www.selleckchem.com/products/rebaudioside-c.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/10282013262D

 47 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
1748

>  <Formula> (61)
C37H42Cl2N2O6

>  <MolWeight> (61)
681.64518

>  <Cat> (61)
S3609

>  <Name> (61)
Berbamine (dihydrochloride)

>  <Synonyms> (61)
N/A

>  <Target> (61)
NF-¦ÊB,bcr/abl

>  <Form> (61)
dihydrochloride

>  <CAS> (61)
6078-17-7

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

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (62)
1750

>  <Formula> (62)
C45H76N2O15

>  <MolWeight> (62)
885.08934

>  <Cat> (62)
S3618

>  <Name> (62)
Acetylspiramycin (ASPM)

>  <Synonyms> (62)
Spiramycin II, Foromacidin B

>  <Target> (62)
Others

>  <Form> (62)
free base

>  <CAS> (62)
24916-51-6

>  <URL> (62)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (63)
1752

>  <Formula> (63)
C37H40N2O6

>  <MolWeight> (63)
608.7233

>  <Cat> (63)
S3606

>  <Name> (63)
Fangchinoline

>  <Synonyms> (63)
N/A

>  <Target> (63)
HIV-1

>  <Form> (63)
free base

>  <CAS> (63)
33889-68-8

>  <URL> (63)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/10282013262D

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    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
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    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 26 15  1  0  0  0  0
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 42 39  1  0  0  0  0
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 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> (64)
1768

>  <Formula> (64)
C37H40N2O6

>  <MolWeight> (64)
608.7233

>  <Cat> (64)
S3611

>  <Name> (64)
(+)-Fangchinoline

>  <Synonyms> (64)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (64)
Others

>  <Form> (64)
free base

>  <CAS> (64)
436-77-1

>  <URL> (64)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/10282013262D

 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> (65)
1770

>  <Formula> (65)
C15H18O2

>  <MolWeight> (65)
230.30222

>  <Cat> (65)
S3615

>  <Name> (65)
Dehydrocostus Lactone

>  <Synonyms> (65)
N/A

>  <Target> (65)
 IKK¦Â

>  <Form> (65)
free base

>  <CAS> (65)
477-43-0

>  <URL> (65)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/10282013262D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 C   0  0  1  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
    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  3  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
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    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    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    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    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
   18.1865    4.2000    0.0000 O   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
   19.3990    2.1000    0.0000 C   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
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    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
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9019    9.3900    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 11 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 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 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
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  9 51  1  6  0  0  0
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 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (66)
1783

>  <Formula> (66)
C40H67NO14

>  <MolWeight> (66)
785.95828

>  <Cat> (66)
S3645

>  <Name> (66)
Kitasamycin

>  <Synonyms> (66)
leucomycin

>  <Target> (66)
Antifection

>  <Form> (66)
free base

>  <CAS> (66)
1392-21-8

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

$$$$
S3713 Moxidectin.cdx
csChFnd80/10282013262D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
1800

>  <Formula> (67)
C37H53NO8

>  <MolWeight> (67)
639.81862

>  <Cat> (67)
S3713

>  <Name> (67)
Moxidectin

>  <Synonyms> (67)
milbemycin B

>  <Target> (67)
Antifection

>  <Form> (67)
free base

>  <CAS> (67)
113507-06-5

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (68)
1804

>  <Formula> (68)
C38H50N6O9S

>  <MolWeight> (68)
766.9034

>  <Cat> (68)
S3728

>  <Name> (68)
Grazoprevir

>  <Synonyms> (68)
MK5172

>  <Target> (68)
Hepatitis C Virus NS3/4A Protease

>  <Form> (68)
free base

>  <CAS> (68)
1350514-68-9

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

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (69)
1833

>  <Formula> (69)
C61H88N16O14

>  <MolWeight> (69)
1269.45022

>  <Cat> (69)
S3718

>  <Synonyms> (69)
Leuprorelin Acetate

>  <Target> (69)
GnRHR

>  <Form> (69)
acetate

>  <CAS> (69)
74381-53-6

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

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (70)
1850

>  <Formula> (70)
C41H79N3O12

>  <MolWeight> (70)
806.07886

>  <Cat> (70)
S3712

>  <Name> (70)
Tulathromycin A

>  <Synonyms> (70)
N/A

>  <Target> (70)
Antifection

>  <Form> (70)
free base

>  <CAS> (70)
217500-96-4

>  <URL> (70)
http://www.selleckchem.com/products/tulathromycin-a.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/10282013262D

105112  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (71)
1868

>  <Formula> (71)
C63H112O42

>  <MolWeight> (71)
1541.53818

>  <Cat> (71)
S4760

>  <Name> (71)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (71)
HP-¦Â-cyclodextrin

>  <Target> (71)
amyloid-¦Â aggregation

>  <Form> (71)
free base

>  <CAS> (71)
128446-35-5

>  <URL> (71)
http://www.selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (72)
1889

>  <Formula> (72)
C63H98O29

>  <MolWeight> (72)
1319.43482

>  <Cat> (72)
S3814

>  <Name> (72)
Tubeimoside I

>  <Synonyms> (72)
Lobatoside H

>  <Target> (72)
Others

>  <Form> (72)
free base

>  <CAS> (72)
102040-03-9

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

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (73)
1910

>  <Formula> (73)
C40H58O4

>  <MolWeight> (73)
602.88612

>  <Cat> (73)
S3957

>  <Name> (73)
Gamma-Oryzanol

>  <Synonyms> (73)
N/A

>  <Target> (73)
Others

>  <Form> (73)
free base

>  <CAS> (73)
11042-64-1

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

$$$$
Lappaconitine.cdx
csChFnd80/10282013262D

 46 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
1919

>  <Formula> (74)
C32H44N2O8

>  <MolWeight> (74)
584.70036

>  <Cat> (74)
S2318

>  <Name> (74)
Lappaconitine

>  <Synonyms> (74)
N/A

>  <Target> (74)
Sodium channel 

>  <Form> (74)
free base

>  <CAS> (74)
32854-75-4

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

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/10282013262D

 61 67  0  0  0  0  0  0  0  0999 V2000
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 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (75)
1938

>  <Formula> (75)
C45H49NO13

>  <MolWeight> (75)
811.86946

>  <Cat> (75)
S3933

>  <Name> (75)
10-deacetyl-paclitaxel

>  <Synonyms> (75)
10-DAT, Deacetyl Paclitaxel

>  <Target> (75)
Others

>  <Form> (75)
free base

>  <CAS> (75)
78432-77-6

>  <URL> (75)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/10282013262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    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
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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  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 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  6 13  1  1  0  0  0
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  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
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 10 17  2  0  0  0  0
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 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (76)
1946

>  <Formula> (76)
C19H22O6

>  <MolWeight> (76)
346.37438

>  <Cat> (76)
S4766

>  <Name> (76)
Gibberellic acid

>  <Synonyms> (76)
Gibberellin, Gibberellin A3, GA3

>  <Target> (76)
Others

>  <Form> (76)
free base

>  <CAS> (76)
28281

>  <URL> (76)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/10282013262D

 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
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    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7830    8.5163    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 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> (77)
1953

>  <Formula> (77)
C16H23NO6

>  <MolWeight> (77)
325.35692

>  <Cat> (77)
S3812

>  <Name> (77)
Monocrotaline

>  <Synonyms> (77)
Crotaline

>  <Target> (77)
Others

>  <Form> (77)
free base

>  <CAS> (77)
315-22-0

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

$$$$
S3883 Protopine.cdx
csChFnd80/10282013262D

 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
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  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> (78)
1967

>  <Formula> (78)
C20H19NO5

>  <MolWeight> (78)
353.36856

>  <Cat> (78)
S3883

>  <Name> (78)
Protopine

>  <Synonyms> (78)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (78)
Calcium channel/Histamine Receptor

>  <Form> (78)
free base

>  <CAS> (78)
130-86-9

>  <URL> (78)
http://www.selleckchem.com/products/protopine.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10282013262D

 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
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    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  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> (79)
1980

>  <Formula> (79)
C41H68O14

>  <MolWeight> (79)
784.97022

>  <Cat> (79)
S3901

>  <Name> (79)
Astragaloside IV

>  <Synonyms> (79)
AST-IV, AS-IV

>  <Target> (79)
Others

>  <Form> (79)
free base

>  <CAS> (79)
84687-43-4

>  <URL> (79)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/10282013262D

 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
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 45 51  1  0  0  0  0
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 49 54  1  1  0  0  0
 49 52  1  0  0  0  0
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 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
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 63 64  1  0  0  0  0
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 61 69  1  6  0  0  0
 59 70  1  1  0  0  0
M  END
>  <Mol_ID> (80)
1988

>  <Formula> (80)
C44H70O23

>  <MolWeight> (80)
967.0128

>  <Cat> (80)
S3796

>  <Name> (80)
Rebaudioside A

>  <Synonyms> (80)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (80)
Others

>  <Form> (80)
free base

>  <CAS> (80)
58543-16-1

>  <URL> (80)
http://www.selleckchem.com/products/rebaudioside-a.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/10282013262D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    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
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    8.0303    7.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
1999

>  <Formula> (81)
C31H38O11

>  <MolWeight> (81)
586.62682

>  <Cat> (81)
S3928

>  <Name> (81)
Baccatin ¢ó

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
free base

>  <CAS> (81)
27548-93-2

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

$$$$
Plerixafor 8HCl.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (82)
2004

>  <Formula> (82)
C28H62Cl8N8

>  <MolWeight> (82)
794.46948

>  <Cat> (82)
S3013

>  <Name> (82)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (82)
AMD3100 

>  <Target> (82)
CXCR

>  <Form> (82)
Octahydrochloride 

>  <CAS> (82)
155148-31-5

>  <URL> (82)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
XL888.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (83)
2027

>  <Formula> (83)
C29H37N5O3

>  <MolWeight> (83)
503.63578

>  <Cat> (83)
S7122

>  <Name> (83)
XL888

>  <Synonyms> (83)
N/A

>  <Target> (83)
HSP (e.g. HSP90)

>  <Form> (83)
Free Base

>  <CAS> (83)
1149705-71-4

>  <URL> (83)
https://www.selleckchem.com/products/xl888.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/10282013262D

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   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
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  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> (84)
2056

>  <Formula> (84)
C35H49NO9

>  <MolWeight> (84)
627.76486

>  <Cat> (84)
S3907

>  <Name> (84)
Bulleyaconi cine A

>  <Synonyms> (84)
Bulleyaconitine A, Bulleyaconi cine A

>  <Target> (84)
Sodium channel

>  <Form> (84)
free base

>  <CAS> (84)
107668-79-1

>  <URL> (84)
http://www.selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/10282013262D

 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
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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  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> (85)
2081

>  <Formula> (85)
C30H50O5

>  <MolWeight> (85)
490.715

>  <Cat> (85)
S3894

>  <Name> (85)
Cycloastragenol

>  <Synonyms> (85)
Cyclogalegigenin, Astramembrangenin

>  <Target> (85)
telomerase

>  <Form> (85)
free base

>  <CAS> (85)
84605-18-5

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

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10282013262D

 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
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    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  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> (86)
2091

>  <Formula> (86)
C20H30O3

>  <MolWeight> (86)
318.4504

>  <Cat> (86)
S3905

>  <Name> (86)
Iso-Steviol

>  <Synonyms> (86)
N/A

>  <Target> (86)
Others

>  <Form> (86)
free base

>  <CAS> (86)
27975-19-5

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

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/10282013262D

 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
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    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> (87)
2098

>  <Formula> (87)
C17H28O2

>  <MolWeight> (87)
264.40302

>  <Cat> (87)
S4793

>  <Name> (87)
Cedryl acetate

>  <Synonyms> (87)
Cedrol acetate, Cedranyl acetate

>  <Target> (87)
Others

>  <Form> (87)
free base

>  <CAS> (87)
77-54-3

>  <URL> (87)
http://www.selleckchem.com/products/cedryl-acetate.html

$$$$
S4927 Cyclen.cdx
csChFnd80/10282013262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.4289    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    2.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    3.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    2.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    3.4959    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 12  1  0  0  0  0
M  END
>  <Mol_ID> (88)
2166

>  <Formula> (88)
C8H20N4

>  <MolWeight> (88)
172.2712

>  <Cat> (88)
S4927

>  <Name> (88)
Cyclen

>  <Synonyms> (88)
1,4,7,10-tetraazacyclododecane

>  <Target> (88)
Others

>  <Form> (88)
free base

>  <CAS> (88)
294-90-6

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/10282013262D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 19  1  1  0  0  0
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 30 35  1  0  0  0  0
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M  END
>  <Mol_ID> (89)
2169

>  <Formula> (89)
C38H47N5O7S2

>  <MolWeight> (89)
749.93908

>  <Cat> (89)
S5015

>  <Name> (89)
TMC-435, TMC-435350

>  <Synonyms> (89)
TMC-435, TMC-435350

>  <Target> (89)
HCV NS3/4A protease

>  <Form> (89)
free base

>  <CAS> (89)
923604-59-5

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

$$$$
S4978 Azathramycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (90)
2171

>  <Formula> (90)
C37H70N2O12

>  <MolWeight> (90)
734.9579

>  <Cat> (90)
S4978

>  <Name> (90)
Azathramycin

>  <Synonyms> (90)
Azaerythromycin A, Azaerythromycin

>  <Target> (90)
Anti-infection

>  <CAS> (90)
76801-85-9

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

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/10282013262D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
2173

>  <Formula> (91)
C30H50O5

>  <MolWeight> (91)
490.715

>  <Cat> (91)
S4981

>  <Name> (91)
Cyclogalegenol

>  <Synonyms> (91)
Astramembrangenin, Cyclosieversigenin

>  <Target> (91)
Telomerase

>  <CAS> (91)
78574-94-4

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

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (92)
2188

>  <Formula> (92)
C63H91CoN13O14P

>  <MolWeight> (92)
1344.382301

>  <Cat> (92)
S4994

>  <Name> (92)
Methylcobalamin

>  <Synonyms> (92)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (92)
Vitamin

>  <Form> (92)
inner salt

>  <CAS> (92)
13422-55-4

>  <URL> (92)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/10282013262D

128140  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
2191

>  <Formula> (93)
C88H100Cl2N10O28

>  <MolWeight> (93)
1816.6918

>  <Cat> (93)
S4848

>  <Name> (93)
Dalbavancin

>  <Synonyms> (93)
zeven

>  <Target> (93)
Anti-infection

>  <Form> (93)
free base

>  <CAS> (93)
171500-79-1

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

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/10282013262D

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 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (94)
2192

>  <Formula> (94)
C28H54GdN5O20

>  <MolWeight> (94)
937.99986

>  <Cat> (94)
S4852

>  <Name> (94)
Gadopentetate Dimeglumine

>  <Synonyms> (94)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (94)
Others

>  <Form> (94)
dimeglumine salt

>  <CAS> (94)
86050-77-3

>  <URL> (94)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4969 Tropine.cdx
csChFnd80/10282013262D

 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> (95)
2214

>  <Formula> (95)
C8H15NO

>  <MolWeight> (95)
141.2108

>  <Cat> (95)
S4969

>  <Name> (95)
Tropine

>  <Synonyms> (95)
Pseudotropine, 3alpha-Tropanol

>  <Target> (95)
Others

>  <Form> (95)
free base

>  <CAS> (95)
120-29-6

>  <URL> (95)
http://selleckchem.com/products/tropine.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/10282013262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5867    2.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7933    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    4.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    2.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8867    3.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3209    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    3.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    4.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    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  1  0  0  0  0
  1 10  1  1  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  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
M  END
>  <Mol_ID> (96)
2237

>  <Formula> (96)
C7H14ClNO

>  <MolWeight> (96)
163.64516

>  <Cat> (96)
S4897

>  <Name> (96)
Nortropine Hydrochloride

>  <Synonyms> (96)
Nortropeno Hydrochloride

>  <Target> (96)
Others

>  <Form> (96)
hydrochloride

>  <CAS> (96)
14383-51-8

>  <URL> (96)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4938 Cedrol.cdx
csChFnd80/10282013262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  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  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (97)
2241

>  <Formula> (97)
C15H26O

>  <MolWeight> (97)
222.36634

>  <Cat> (97)
S4938

>  <Name> (97)
Cedrol

>  <Synonyms> (97)
N/A

>  <Target> (97)
P450 (e.g. CYP17)

>  <Form> (97)
free base

>  <CAS> (97)
77-53-2

>  <URL> (97)
http://selleckchem.com/products/cedrol.html

$$$$
spiramycin.cdx
csChFnd80/10282013262D

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    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
    7.2746    4.9000    0.0000 C   0  0  0  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 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
    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  1  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 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  1  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
    7.2746    2.1000    0.0000 C   0  0  2  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
    8.4871    2.8000    0.0000 C   0  0  2  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
    8.4871    4.2000    0.0000 C   0  0  1  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
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    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
    4.8497    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  2  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
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    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    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5392    1.1101    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
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    0.8876    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  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
  9 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
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
  4 23  1  6  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 27  1  6  0  0  0
 28 22  1  1  0  0  0
 29 27  1  6  0  0  0
 28 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 28  1  0  0  0  0
 29 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 39  1  0  0  0  0
 39 29  1  0  0  0  0
 31 40  1  1  0  0  0
 32 41  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 38 44  1  6  0  0  0
 37 45  1  1  0  0  0
 46 45  1  6  0  0  0
 36 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 50  1  1  0  0  0
 46 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 55  1  0  0  0  0
 55 46  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  6  0  0  0
 52 58  1  1  0  0  0
 52 59  1  6  0  0  0
M  END
>  <Mol_ID> (98)
2283

>  <Formula> (98)
C43H74N2O14

>  <MolWeight> (98)
843.05266

>  <Cat> (98)
S4082

>  <Name> (98)
spiramycin

>  <Synonyms> (98)
Formacidine

>  <Target> (98)
Anti-infection

>  <CAS> (98)
8025-81-8

>  <URL> (98)
http://selleckchem.com/products/spiramycin.html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/10282013262D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   16.6736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   18.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   18.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   13.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   12.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538   12.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (99)
2314

>  <Formula> (99)
C66H76Cl3N9O24

>  <MolWeight> (99)
1485.71454

>  <Cat> (99)
S2575

>  <Name> (99)
Vancomycin HCl (Vancocin)

>  <Synonyms> (99)
N/A

>  <Target> (99)
Antifection

>  <Form> (99)
HCl

>  <CAS> (99)
1404-93-9 

>  <URL> (99)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
Plerixafor.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (100)
2337

>  <Formula> (100)
C28H54N8

>  <MolWeight> (100)
502.78196

>  <Cat> (100)
S8030

>  <Name> (100)
Plerixafor

>  <Synonyms> (100)
N/A

>  <Target> (100)
CXCR

>  <Form> (100)
Free Base

>  <CAS> (100)
110078-46-1

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

$$$$

csChFnd80/10282013262D

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 10  3  1  0  0  0  0
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 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
  3 18  2  0  0  0  0
 15 19  2  0  0  0  0
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  7 23  2  0  0  0  0
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  5 25  1  1  0  0  0
 10 26  1  1  0  0  0
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  5 28  1  6  0  0  0
  6 29  1  6  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 36 30  1  0  0  0  0
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 22 38  1  0  0  0  0
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 51 54  1  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (101)
2477

>  <Formula> (101)
C25H46N14O11S

>  <MolWeight> (101)
750.78494

>  <Cat> (101)
S4234

>  <Name> (101)
Capreomycin Sulfate

>  <Synonyms> (101)
N/A

>  <Target> (101)
Antifection

>  <Form> (101)
Sulfate

>  <CAS> (101)
1405-37-4

>  <URL> (101)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
Colistin sulfate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (102)
2486

>  <Formula> (102)
C104H206N32O46S5

>  <MolWeight> (102)
2801.26024

>  <Cat> (102)
S4029

>  <Name> (102)
Colistin Sulfate

>  <Synonyms> (102)
N/A

>  <Target> (102)
Antifection

>  <Form> (102)
Sulfate

>  <CAS> (102)
1264-72-8

>  <URL> (102)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
LM-3632.cdx
csChFnd80/10282013262D

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2498

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Cyclo(RGDyK)

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N/A

>  <Target> (103)
Integrin

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ditrifluoroacetic acid

>  <CAS> (103)
250612-42-1

>  <URL> (103)
http://www.selleckchem.com/products/cyclo-rgdyk.html

$$$$
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2521

>  <Formula> (104)
C31H42N6O7

>  <MolWeight> (104)
610.70118

>  <Cat> (104)
S7883

>  <Name> (104)
BQ-123

>  <Synonyms> (104)
N/A

>  <Target> (104)
Endothelin Receptor

>  <Form> (104)
Free Base

>  <CAS> (104)
136553-81-6

>  <URL> (104)
http://www.selleckchem.com/products/bq-123.html

$$$$
S3871 Muscone.cdx
csChFnd80/10282013262D

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2588

>  <Formula> (105)
C16H30O

>  <MolWeight> (105)
238.4088

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S3871

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Muscone

>  <Synonyms> (105)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (105)
Immunology & Inflammation

>  <Form> (105)
free base

>  <CAS> (105)
541-91-3

>  <URL> (105)
http://www.selleckchem.com/products/muscone.html

$$$$
brefeldin A.cdx
csChFnd80/10282013262D

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2619

>  <Formula> (106)
C16H24O4

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>  <Cat> (106)
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>  <Name> (106)
Brefeldin A 

>  <Synonyms> (106)
BFA

>  <Target> (106)
ATPase

>  <Form> (106)
Free Base

>  <CAS> (106)
20350-15-6

>  <URL> (106)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$

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>  <Mol_ID> (107)
2658

>  <Formula> (107)
C17H32BrNO2

>  <MolWeight> (107)
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>  <Cat> (107)
S4305

>  <Name> (107)
anisotropine methylbromide

>  <Synonyms> (107)
N/A

>  <Target> (107)
Others

>  <Form> (107)
methylbromide

>  <CAS> (107)
80-50-2

>  <URL> (107)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

$$$$
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csChFnd80/10282013262D

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    4.8455    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    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
  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
 11 12  2  0  0  0  0
 12  7  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  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
 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
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  4 27  1  0  0  0  0
 23 27  1  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  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 31  1  0  0  0  0
M  END
>  <Mol_ID> (108)
2727

>  <Formula> (108)
C28H32N4O3

>  <MolWeight> (108)
472.57868

>  <Cat> (108)
S8057

>  <Name> (108)
Pacritinib (SB1518)

>  <Synonyms> (108)
N/A

>  <Target> (108)
JAK

>  <Form> (108)
Free Base

>  <CAS> (108)
937272-79-2

>  <URL> (108)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/10282013262D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   10.6154    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    3.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7279    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313    7.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9017    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
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  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
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  8 14  1  0  0  0  0
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 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  6  0  0  0
 17 21  1  0  0  0  0
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 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 24 57  1  6  0  0  0
 25 30  1  0  0  0  0
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 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 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
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 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
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 43 47  1  1  0  0  0
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 48 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
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 51 54  1  6  0  0  0
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 53 55  1  1  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (109)
2806

>  <Formula> (109)
C43H69NO12

>  <MolWeight> (109)
792.00746

>  <Cat> (109)
S7411

>  <Name> (109)
Ascomycin (FK520)

>  <Synonyms> (109)
FR 900520, Immunomycin

>  <Target> (109)
Antifection

>  <Form> (109)
Free Base

>  <CAS> (109)
104987-12-4

>  <URL> (109)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
Micafungin sodium.cdx
csChFnd80/10282013262D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3041   12.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3608   13.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8141   15.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (110)
2865

>  <Formula> (110)
C56H70N9NaO23S

>  <MolWeight> (110)
1292.25627

>  <Cat> (110)
S4287

>  <Name> (110)
Micafungin Sodium

>  <Synonyms> (110)
FK463 Sodium

>  <Target> (110)
Antifection

>  <Form> (110)
Sodium Salt

>  <CAS> (110)
208538-73-2

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

$$$$
Zotarolimus.cdx
csChFnd80/10282013262D

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 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (111)
2866

>  <Formula> (111)
C52H79N5O12

>  <MolWeight> (111)
966.20996

>  <Cat> (111)
S7091

>  <Name> (111)
Zotarolimus (ABT-578)

>  <Synonyms> (111)
N/A

>  <Target> (111)
mTOR

>  <Form> (111)
Free Base

>  <CAS> (111)
221877-54-9

>  <URL> (111)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
Caspofungin acetate.cdx
csChFnd80/10282013262D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (112)
2879

>  <Formula> (112)
C56H96N10O19

>  <MolWeight> (112)
1213.41704

>  <Cat> (112)
S3073

>  <Name> (112)
Caspofungin Acetate

>  <Synonyms> (112)
N/A

>  <Target> (112)
Antifection

>  <Form> (112)
diacetate

>  <CAS> (112)
179463-17-3

>  <URL> (112)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
Teicoplanin.cdx
csChFnd80/10282013262D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (113)
2881

>  <Formula> (113)
C135H190Cl2N9O37R2

>  <MolWeight> (113)
2601.8972

>  <Cat> (113)
S1399

>  <Name> (113)
Teicoplanin

>  <Synonyms> (113)
Teichomycin

>  <Target> (113)
Antifection

>  <Form> (113)
Free Base

>  <CAS> (113)
61036-62-2

>  <URL> (113)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (114)
2894

>  <Formula> (114)
C38H65NO14

>  <MolWeight> (114)
759.921

>  <Cat> (114)
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>  <Name> (114)
Erythromycin Cyclocarbonate

>  <Synonyms> (114)
N/A

>  <Target> (114)
Antifection

>  <Form> (114)
Free Base

>  <CAS> (114)
55224-05-0

>  <URL> (114)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (115)
2944

>  <Formula> (115)
C40H41F6N3O5S

>  <MolWeight> (115)
789.8260592

>  <Cat> (115)
S7633

>  <Name> (115)
Lomitapide Mesylate

>  <Synonyms> (115)
N/A

>  <Target> (115)
Others

>  <Form> (115)
Mesylate

>  <CAS> (115)
202914-84-9

>  <URL> (115)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (116)
3002

>  <Formula> (116)
C43H59NO17

>  <MolWeight> (116)
861.92506

>  <Cat> (116)
S7787

>  <Name> (116)
Docetaxel Trihydrate

>  <Synonyms> (116)
RP56976 (NSC 628503) Trihydrate

>  <Target> (116)
Microtubule Associated

>  <Form> (116)
Trihydrate

>  <CAS> (116)
148408-66-6

>  <URL> (116)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (117)
3063

>  <Formula> (117)
C29H41F3N8O9

>  <MolWeight> (117)
702.6792496

>  <Cat> (117)
S7077

>  <Name> (117)
Cilengitide trifluoroacetate

>  <Synonyms> (117)
EMD 121974, NSC 707544

>  <Target> (117)
Integrin

>  <Form> (117)
Trifluoroacetat

>  <CAS> (117)
188968-51-6

>  <URL> (117)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/10282013262D

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A   96
n
M  END
>  <Mol_ID> (118)
3214

>  <Formula> (118)
C50H82Na2O41RS2

>  <MolWeight> (118)
1449.27102

>  <Cat> (118)
S4592

>  <Name> (118)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (118)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
182410-00-0

>  <URL> (118)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (119)
3241

>  <Formula> (119)
C56H100N16O17S

>  <MolWeight> (119)
1301.5552

>  <Cat> (119)
S1395

>  <Name> (119)
Polymyxin B sulphate

>  <Synonyms> (119)
Aerosporin, PMB, Poly-RX

>  <Target> (119)
Antifection

>  <Form> (119)
sulfate

>  <CAS> (119)
1405-20-5, 4135-11-9 (free base)

>  <URL> (119)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
AMD3465.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (120)
3377

>  <Formula> (120)
C24H44Br6N6

>  <MolWeight> (120)
896.07036

>  <Cat> (120)
S2879

>  <Name> (120)
AMD3465 hexahydrobromide

>  <Synonyms> (120)
N/A

>  <Target> (120)
CXCR

>  <Form> (120)
HBr

>  <CAS> (120)
185991-07-5, 185991-24-6 (free base)

>  <URL> (120)
http://www.selleckchem.com/products/amd3465.html

$$$$
AUNP-12.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (121)
3437

>  <Formula> (121)
C142H226N40O48

>  <MolWeight> (121)
3261.55304

>  <Cat> (121)
S8549

>  <Name> (121)
AUNP-12

>  <Synonyms> (121)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (121)
PD-1

>  <CAS> (121)
1353563-85-5

>  <URL> (121)
http://www.selleckchem.com/products/aunp-12.html

$$$$
TPX-0005.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (122)
3449

>  <Formula> (122)
C18H18FN5O2

>  <MolWeight> (122)
355.3662232

>  <Cat> (122)
S8583

>  <Name> (122)
TPX-0005

>  <Synonyms> (122)
N/A

>  <Target> (122)
 ALK,ALK(L1196M),ALK(G1202R),Src 

>  <Form> (122)
free base

>  <CAS> (122)
no

>  <URL> (122)
http://www.selleckchem.com/products/tpx-0005.html

$$$$
S5108 Tylosin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (123)
3539

>  <Formula> (123)
C46H77NO17

>  <MolWeight> (123)
916.10008

>  <Cat> (123)
S5108

>  <Name> (123)
Tylosin

>  <Synonyms> (123)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (123)
Antifection

>  <Form> (123)
free base

>  <CAS> (123)
1401-69-0

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

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (124)
3545

>  <Formula> (124)
C34H34N4O4

>  <MolWeight> (124)
562.65816

>  <Cat> (124)
S5145

>  <Name> (124)
Protoporphyrin IX

>  <Synonyms> (124)
PPIX

>  <Target> (124)
Others

>  <Form> (124)
free base

>  <CAS> (124)
553-12-8

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

$$$$
S5117 Doramectin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (125)
3581

>  <Formula> (125)
C50H74O14

>  <MolWeight> (125)
899.11416

>  <Cat> (125)
S5117

>  <Name> (125)
Doramectin

>  <Synonyms> (125)
Cyclohexylavermectin B1, Dectomax

>  <Target> (125)
Others

>  <Form> (125)
free base

>  <CAS> (125)
117704-25-3

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

$$$$
GO-203.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (126)
3595

>  <Formula> (126)
C89H171F3N52O21S2

>  <MolWeight> (126)
2426.7710496

>  <Cat> (126)
S8674

>  <Name> (126)
GO-203

>  <Synonyms> (126)
N/A

>  <Target> (126)
MUC-1C

>  <Form> (126)
trifluoroacetate

>  <CAS> (126)
1222186-26-6

>  <URL> (126)
http://www.selleckchem.com/products/go-203.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (127)
3630

>  <Formula> (127)
C57H93NO25

>  <MolWeight> (127)
1192.34002

>  <Cat> (127)
S5201

>  <Name> (127)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (127)
AK105039

>  <Target> (127)
Anti-infection

>  <Form> (127)
tartrate

>  <CAS> (127)
63428-13-7

>  <URL> (127)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10282013262D

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>  <Mol_ID> (128)
3714

>  <Formula> (128)
C40H43N7O7S

>  <MolWeight> (128)
765.87712

>  <Cat> (128)
S5404

>  <Name> (128)
Paritaprevir(ABT-450)

>  <Synonyms> (128)
N/A

>  <Target> (128)
HCV Protease

>  <Form> (128)
free base

>  <CAS> (128)
1216941-48-8

>  <URL> (128)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (129)
3733

>  <Formula> (129)
C38H68N2O13S

>  <MolWeight> (129)
793.01712

>  <Cat> (129)
S5227

>  <Name> (129)
Erythromycin thiocyanate

>  <Synonyms> (129)
N/A

>  <Target> (129)
Anti-infection

>  <Form> (129)
thiocyanate 

>  <CAS> (129)
7704-67-8

>  <URL> (129)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (130)
3763

>  <Formula> (130)
C43H65FN6O10

>  <MolWeight> (130)
845.0088032

>  <Cat> (130)
S5268

>  <Name> (130)
Solithromycin

>  <Synonyms> (130)
CEM-101, OP-1068

>  <Target> (130)
Anti-infection

>  <Form> (130)
free base

>  <CAS> (130)
760981-83-7

>  <URL> (130)
http://selleckchem.com/products/solithromycin.html

$$$$
S3805 Stevioside.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (131)
3832

>  <Formula> (131)
C38H60O18

>  <MolWeight> (131)
804.8722

>  <Cat> (131)
S3805

>  <Name> (131)
Stevioside

>  <Synonyms> (131)
N/A

>  <Target> (131)
Others

>  <Form> (131)
free base

>  <CAS> (131)
57817-89-7

>  <URL> (131)
http://selleckchem.com/products/stevioside.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/10282013262D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (132)
3961

>  <Formula> (132)
C17H20N2O2

>  <MolWeight> (132)
284.3529

>  <Cat> (132)
S5538

>  <Name> (132)
Tropisetron

>  <Synonyms> (132)
ICS 205-930

>  <Target> (132)
5-HT Receptor,AChR

>  <Form> (132)
free base

>  <CAS> (132)
89565-68-4

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

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (133)
3983

>  <Formula> (133)
C46H83N2O17P

>  <MolWeight> (133)
967.128181

>  <Cat> (133)
S5573

>  <Name> (133)
Tilmicosin phosphate

>  <Synonyms> (133)
N/A

>  <Target> (133)
Anti-infection

>  <Form> (133)
phosphate 

>  <CAS> (133)
137330-13-3

>  <URL> (133)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (134)
4004

>  <Formula> (134)
C15H24

>  <MolWeight> (134)
204.35106

>  <Cat> (134)
S5614

>  <Name> (134)
(+)-Longifolene

>  <Synonyms> (134)
N/A

>  <Target> (134)
Others

>  <Form> (134)
free base

>  <CAS> (134)
475-20-7

>  <URL> (134)
http://selleckchem.com/products/longifolene.html

$$$$
S5247 Selamectin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (135)
4029

>  <Formula> (135)
C43H63NO11

>  <MolWeight> (135)
769.96042

>  <Cat> (135)
S5247

>  <Name> (135)
Selamectin

>  <Synonyms> (135)
N/A

>  <Target> (135)
others

>  <Form> (135)
free base

>  <CAS> (135)
 220119-17-5

>  <URL> (135)
http://selleckchem.com/products/.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/10282013262D

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   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5535    4.2006    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  1  0  0  0  0
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  5 17  1  6  0  0  0
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  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (136)
4057

>  <Formula> (136)
C34H48N2O10S

>  <MolWeight> (136)
676.81732

>  <Cat> (136)
S5493

>  <Name> (136)
Atropine sulfate

>  <Synonyms> (136)
Sulfatropinol

>  <Target> (136)
Muscarinic AChR

>  <Form> (136)
sulfate 

>  <CAS> (136)
 55-48-1

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

$$$$
S5560 Midecamycin.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (137)
4072

>  <Formula> (137)
C41H67NO15

>  <MolWeight> (137)
813.96838

>  <Cat> (137)
S5560

>  <Name> (137)
Midecamycin

>  <Form> (137)
free base

>  <CAS> (137)
35457-80-8

$$$$

csChFnd80/10282013262D

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M  END
>  <Mol_ID> (138)
4087

>  <Formula> (138)
C45H70N12O14S2

>  <MolWeight> (138)
1067.2393

>  <Cat> (138)
P1029

>  <Name> (138)
Oxytocin (Syntocinon)

>  <Form> (138)
Free Base

>  <CAS> (138)
50-56-6

>  <URL> (138)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/10282013262D

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (139)
4091

>  <Formula> (139)
C46H65N13O12S2

>  <MolWeight> (139)
1056.2182

>  <Cat> (139)
P1015

>  <Name> (139)
Lypressin Acetate

>  <Form> (139)
Acetate

>  <CAS> (139)
50-57-7

>  <URL> (139)
http://www.selleckchem.com/peptide/lypressin-acetate.html

$$$$

csChFnd80/10282013262D

 68 70  0  0  0  0  0  0  0  0999 V2000
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 14 10  1  6  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (140)
4092

>  <Formula> (140)
C43H67N11O12S2

>  <MolWeight> (140)
994.18858

>  <Cat> (140)
P1025

>  <Name> (140)
Atosiban Acetate

>  <Form> (140)
Acetate

>  <CAS> (140)
90779-69-4

>  <URL> (140)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/10282013262D

 85 88  0  0  0  0  0  0  0  0999 V2000
   16.8873    7.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7198    9.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0382    6.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4185    7.6287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0388    9.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7842   10.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1472    9.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7047    6.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 83 85  1  0  0  0  0
M  END
>  <Mol_ID> (141)
4099

>  <Formula> (141)
C52H74N16O15S2

>  <MolWeight> (141)
1227.37216

>  <Cat> (141)
P1034

>  <Name> (141)
Terlipressin Acetate

>  <Target> (141)
5-alpha Reductase

>  <CAS> (141)
14636-12-5

>  <URL> (141)
http://selleckchem.com/products/terlipressin-acetate.html

$$$$
S9398 Crassicauline A.cdx
csChFnd80/10282013262D

 46 52  0  0  0  0  0  0  0  0999 V2000
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    7.9043    9.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6031   13.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   13.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13  4  1  0  0  0  0
 17 22  1  0  0  0  0
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 13  5  1  0  0  0  0
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  1  2  1  0  0  0  0
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 29 30  1  0  0  0  0
  1  4  1  0  0  0  0
 30 31  2  0  0  0  0
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 31 32  1  0  0  0  0
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 32 33  2  0  0  0  0
 15 11  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 16 17  1  0  0  0  0
 29 36  2  0  0  0  0
  3 37  1  0  0  0  0
  3  7  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  1  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
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 33 45  1  0  0  0  0
 18 19  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (142)
4136

>  <Formula> (142)
C35H49NO10

>  <MolWeight> (142)
643.76426

>  <Cat> (142)
S9398

>  <Name> (142)
Crassicauline A

>  <Form> (142)
free base

>  <CAS> (142)
79592-91-9

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/10282013262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.5384    5.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7472    4.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    6.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    3.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1056    5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    7.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635    6.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5384    2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1056    2.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5098    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3221    1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8198    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  6  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 10  1  6  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  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
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  8 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
>  <Mol_ID> (143)
4173

>  <Formula> (143)
C20H30O2

>  <MolWeight> (143)
302.451

>  <Cat> (143)
S9439

>  <Name> (143)
Kaurenoic acid

>  <CAS> (143)
6730-83-2

$$$$

csChFnd80/10282013262D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090    5.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2721    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1226    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4643    4.9339    0.0000 Br  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 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  2  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  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (144)
4209

>  <Formula> (144)
C17H28BrNO7

>  <MolWeight> (144)
438.31072

>  <Cat> (144)
S5873

>  <Name> (144)
Scopolamine HBr trihydrate

>  <Form> (144)
HBr trihydrate

>  <CAS> (144)
6533-68-2

$$$$
S9039 Albiflorin.cdx
csChFnd80/10282013262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8600    9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    4.7843    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
    4.8494    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8494    2.1000    0.0000 C   0  0  2  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
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    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
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    9.1283    9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032   10.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   10.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6278   12.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   12.3466    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
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 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
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 13  1  1  0  0  0
  1 13  1  0  0  0  0
 27 28  1  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 33  1  0  0  0  0
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (145)
4295

>  <Formula> (145)
C23H28O11

>  <MolWeight> (145)
480.46182

>  <Cat> (145)
S9039

>  <Name> (145)
Albiflorin

>  <Form> (145)
free base

>  <CAS> (145)
39011-90-0

$$$$
S9065 Songorine.cdx
csChFnd80/10282013262D

 31 36  0  0  0  0  0  0  0  0999 V2000
    5.7259    4.4770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6629    6.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    5.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9607    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2330    5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700    7.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    2.7174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8582    3.8746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5401    3.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    2.5091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0386    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <CAS> (150)
135575-42-7

$$$$
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>  <Name> (151)
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>  <Form> (151)
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>  <CAS> (151)
20501-56-8

$$$$
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>  <Form> (152)
free base

>  <CAS> (152)
41093-60-1

$$$$
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>  <Mol_ID> (153)
4474

>  <Formula> (153)
C47H51NO14

>  <MolWeight> (153)
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>  <Cat> (153)
S9265

>  <Name> (153)
7-Epitaxol

>  <CAS> (153)
105454-04-4

$$$$

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4483

>  <Formula> (154)
C31H38O7

>  <MolWeight> (154)
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>  <Cat> (154)
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>  <Name> (154)
Euphorbia factor L3

>  <Form> (154)
free base

>  <CAS> (154)
218916-52-0

$$$$
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csChFnd80/10282013262D

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M  END
>  <Mol_ID> (155)
4497

>  <Formula> (155)
C20H22N2O2

>  <MolWeight> (155)
322.40088

>  <Cat> (155)
S9294

>  <Name> (155)
Gelsemine

>  <Form> (155)
free base

>  <CAS> (155)
509-15-9

$$$$
S9326 Scopolamine.cdx
csChFnd80/10282013262D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (156)
4520

>  <Formula> (156)
C17H21NO4

>  <MolWeight> (156)
303.35294

>  <Cat> (156)
S9326

>  <Name> (156)
Scopolamine

>  <Form> (156)
free base

>  <CAS> (156)
51-34-3

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/10282013262D

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M  END
>  <Mol_ID> (157)
4521

>  <Formula> (157)
C49H66N10O10S2

>  <MolWeight> (157)
1019.23934

>  <Cat> (157)
P1017

>  <Name> (157)
Octreotide Acetate

>  <Form> (157)
Acetate

>  <CAS> (157)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/10282013262D

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  7 15  1  0  0  0  0
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 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (158)
4523

>  <Formula> (158)
C20H26N2O2

>  <MolWeight> (158)
326.43264

>  <Cat> (158)
S5371

>  <Name> (158)
Ajmaline

>  <Target> (158)
"Potassium Channel
Sodium Channel"

>  <Form> (158)
free base

>  <CAS> (158)
898839

>  <URL> (158)
http://selleckchem.com/products/.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/10282013262D

 72 73  0  0  0  0  0  0  0  0999 V2000
    9.8170    6.4624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8170    7.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0260    5.7565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    5.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0260    8.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0260    4.3598    0.0000 N   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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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (159)
4538

>  <Formula> (159)
C52H97NO18S

>  <MolWeight> (159)
1056.38748

>  <Cat> (159)
S5532

>  <Name> (159)
Erythromycin estolate

>  <Target> (159)
ABCB11

>  <Form> (159)
free base

>  <CAS> (159)
3521-62-8

>  <URL> (159)
http://selleckchem.com/products/.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/10282013262D

 51 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (160)
4547

>  <Formula> (160)
C37H46NNaO12

>  <MolWeight> (160)
719.75041

>  <Cat> (160)
S5054

>  <Name> (160)
Rifamycin sodium salt

>  <Target> (160)
Others

>  <CAS> (160)
14897-39-3

>  <URL> (160)
http://selleckchem.com/products/.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/10282013262D

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C20H28O4

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332.43392

>  <Cat> (161)
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>  <Name> (161)
20-Deoxyingenol

>  <Form> (161)
free base

>  <CAS> (161)
54706-99-9

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/10282013262D

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>  <Mol_ID> (162)
4682

>  <Formula> (162)
C17H23NO4

>  <MolWeight> (162)
305.36882

>  <Cat> (162)
S5705

>  <Name> (162)
Raceanisodamine

>  <Synonyms> (162)
7¦Â-Hydroxyhyoscyamine

>  <Target> (162)
Others

>  <Form> (162)
free base

>  <CAS> (162)
17659-49-3

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

$$$$

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M  END
>  <Mol_ID> (163)
4710

>  <Formula> (163)
C72H85N19O18S5

>  <MolWeight> (163)
1664.8868

>  <Cat> (163)
S4354

>  <Name> (163)
Thiostrepton

>  <Synonyms> (163)
Alaninamide, Bryamycin, Thiactin

>  <Target> (163)
Others

>  <Form> (163)
Free Base

>  <CAS> (163)
1393-48-2

>  <URL> (163)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/10282013262D

 56 58  0  0  0  0  0  0  0  0999 V2000
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 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
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 49 53  1  6  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (164)
4737

>  <Formula> (164)
C40H76N2O12

>  <MolWeight> (164)
777.03764

>  <Cat> (164)
S5328

>  <Name> (164)
Gamithromycin

>  <Synonyms> (164)
ML-1709460

>  <Target> (164)
Anti-infection

>  <Form> (164)
Free Base

>  <CAS> (164)
145435-72-9

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

$$$$

csChFnd80/10282013262D

 29 30  0  0  0  0  0  0  0  0999 V2000
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    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
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    4.2532    6.0702    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
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  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
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  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  8 11  1  0  0  0  0
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 13 15  2  0  0  0  0
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 14 17  1  1  0  0  0
 16 18  2  0  0  0  0
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 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> (165)
4770

>  <Formula> (165)
C17H24BrNO6

>  <MolWeight> (165)
418.27956

>  <Cat> (165)
S5699

>  <Name> (165)
Scopolamine N-Oxide HydrobroMide Monohydrate

>  <Synonyms> (165)
Hyoscine N-oxide HydrobroMide Monohydrate, Genoscopolamine HydrobroMide Monohydrate

>  <Target> (165)
AChR

>  <Form> (165)
Monohydrate

>  <CAS> (165)
6106-81-6

>  <URL> (165)
http://www.selleckchem.com/products/scopolamine-n-oxide-hydrobromide-monohydrate.html

$$$$

csChFnd80/10282013262D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (166)
4775

>  <Formula> (166)
C38H46F4N6O9S

>  <MolWeight> (166)
838.8652528

>  <Cat> (166)
S5720

>  <Name> (166)
Glecaprevir

>  <Synonyms> (166)
N/A

>  <Target> (166)
HCV Protease

>  <Form> (166)
Free Base

>  <CAS> (166)
1365970-03-1

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

$$$$

csChFnd80/10282013262D

 62 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (167)
4789

>  <Formula> (167)
C43H74N2O14

>  <MolWeight> (167)
843.05266

>  <Cat> (167)
S5744

>  <Name> (167)
Spiramycin I

>  <Synonyms> (167)
foromacidin A

>  <Target> (167)
Anti-infection

>  <Form> (167)
Free Base

>  <CAS> (167)
24916-50-5

>  <URL> (167)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/10282013262D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (168)
4927

>  <Formula> (168)
C17H24BrNO4

>  <MolWeight> (168)
386.28076

>  <Cat> (168)
S9560

>  <Name> (168)
Anisodamine Hydrobromide

>  <Synonyms> (168)
6-Hydroxyhyoscyamine 

>  <Target> (168)
Immunology & Inflamm

>  <Form> (168)
Hydrobromide

>  <CAS> (168)
55449-49-5

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

$$$$

csChFnd80/10282013262D

 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> (169)
4933

>  <Formula> (169)
C8H13NO

>  <MolWeight> (169)
139.19492

>  <Cat> (169)
S5687

>  <Name> (169)
Tropinone

>  <Synonyms> (169)
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl

>  <Target> (169)
Others

>  <Form> (169)
free base

>  <CAS> (169)
532-24-1

>  <URL> (169)
http://selleckchem.com/products/sodium-nitrite.html

$$$$

csChFnd80/10282013262D

101103  0  0  0  0  0  0  0  0999 V2000
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    3.6177   14.1786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8791   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   13.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.1494    0.0000 Zn  0  2  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  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
  7  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
 11 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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 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
  1 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
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 30 33  1  0  0  0  0
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  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
 13 41  1  1  0  0  0
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 41 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 52  1  6  0  0  0
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 98100  1  0  0  0  0
M  END
>  <Mol_ID> (170)
5253

>  <Formula> (170)
C66H101N17O16SZn

>  <MolWeight> (170)
1486.06744

>  <Cat> (170)
S1791

>  <Name> (170)
Bacitracin Zinc

>  <Synonyms> (170)
N/A

>  <Target> (170)
Anti-infection

>  <Form> (170)
Free Base

>  <CAS> (170)
1405-89-6

>  <URL> (170)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/10282013262D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (171)
5265

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C19H22O5

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Gibberellin A7

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N/A

>  <Target> (171)
Others

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Free Base

>  <CAS> (171)
510-75-8

>  <URL> (171)
http://www.selleck.cn/products/gibberellin-a7.html

$$$$

csChFnd80/10282013262D

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M  END
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5272

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C38H42N2O6

>  <MolWeight> (172)
622.74988

>  <Cat> (172)
S2403

>  <Name> (172)
Tetrandrine

>  <Synonyms> (172)
Fanchinine

>  <Target> (172)
Calcium Channel

>  <Form> (172)
Free Base

>  <CAS> (172)
518-34-3

>  <URL> (172)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/10282013262D

 52 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
5329

>  <Formula> (173)
C41H71N3O8

>  <MolWeight> (173)
734.01774

>  <Cat> (173)
S6423

>  <Name> (173)
Tildipirosin

>  <Synonyms> (173)
N/A

>  <Target> (173)
Anti-infection

>  <Form> (173)
Free Base

>  <CAS> (173)
328898-40-4

>  <URL> (173)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/10282013262D

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M  END
>  <Mol_ID> (174)
5348

>  <Formula> (174)
C34H31CuN4Na3O6

>  <MolWeight> (174)
724.14845

>  <Cat> (174)
S6445

>  <Name> (174)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (174)
N/A

>  <Target> (174)
Others

>  <Form> (174)
sodium copper salt

>  <CAS> (174)
11006-34-1

>  <URL> (174)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/10282013262D

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  4  5  1  0  0  0  0
103  5  1  0  0  0  0
  3106  1  6  0  0  0
105107  1  6  0  0  0
 12106  1  6  0  0  0
103104  1  6  0  0  0
 77107  1  6  0  0  0
 93108  1  6  0  0  0
 49108  1  6  0  0  0
 90109  1  6  0  0  0
 80109  1  6  0  0  0
 15110  1  1  0  0  0
 11111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
 47114  1  0  0  0  0
114115  2  0  0  0  0
114116  1  0  0  0  0
 35117  1  0  0  0  0
 35118  2  0  0  0  0
 61119  2  0  0  0  0
 61120  1  0  0  0  0
102121  2  0  0  0  0
102122  1  0  0  0  0
 89123  2  0  0  0  0
 89124  1  0  0  0  0
 22125  2  0  0  0  0
 22126  1  0  0  0  0
 75127  2  0  0  0  0
 75128  1  0  0  0  0
M  END
>  <Mol_ID> (175)
5361

>  <Formula> (175)
C72H104Na8O48S8

>  <MolWeight> (175)
2178.00552

>  <Cat> (175)
S6460

>  <Name> (175)
Sugammadex (sodium)

>  <Synonyms> (175)
ORG-25969

>  <Target> (175)
Others

>  <Form> (175)
sodium

>  <CAS> (175)
343306-79-6

>  <URL> (175)
http://www.selleck.cn/products/sugammadex.html

$$$$

csChFnd80/10282013262D

 58 60  0  0  0  0  0  0  0  0999 V2000
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    7.9532    7.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   11.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    9.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3323    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7391    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547   11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669    9.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7391    6.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9280    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9280    4.2139    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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  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  1  0  0  0
  9  4  1  1  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  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 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
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  6  0  0  0
 35 41  1  0  0  0  0
 42 36  1  1  0  0  0
 39 43  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
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 56 57  1  0  0  0  0
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M  END
>  <Mol_ID> (176)
6751

>  <Formula> (176)
C42H69NO15

>  <MolWeight> (176)
827.99496

>  <Cat> (176)
S4421

>  <Name> (176)
Josamycin

>  <Synonyms> (176)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (176)
Anti-infection

>  <Form> (176)
Free Base

>  <CAS> (176)
16846-24-5

>  <URL> (176)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/10282013262D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    2.1544    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9107    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    5.5927    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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 11 12  2  0  0  0  0
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 21 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  1  0  0  0
 25 34  1  0  0  0  0
 28 35  2  0  0  0  0
 32 36  1  1  0  0  0
 26 37  1  1  0  0  0
 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  0  0  0  0
 20 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (177)
7084

>  <Formula> (177)
C32H43ClN2O9

>  <MolWeight> (177)
635.14482

>  <Cat> (177)
S2447

>  <Name> (177)
Ansamitocin P-3

>  <Synonyms> (177)
Antibiotic C 15003P3

>  <Target> (177)
ADC Cytotoxin

>  <Form> (177)
Free Base

>  <CAS> (177)
66584-72-3

>  <URL> (177)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/10282013262D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
7224

>  <Formula> (178)
C33H45NO11

>  <MolWeight> (178)
631.7105

>  <Cat> (178)
S3236

>  <Name> (178)
Mesaconitine

>  <Target> (178)
Calcium Channel

>  <Form> (178)
free base

>  <CAS> (178)
2752-64-9

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

$$$$

csChFnd80/10282013262D

 49 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
7225

>  <Formula> (179)
C34H47NO10

>  <MolWeight> (179)
629.73768

>  <Cat> (179)
S3237

>  <Name> (179)
Deoxyaconitine

>  <Target> (179)
Others

>  <Form> (179)
free base

>  <CAS> (179)
3175-95-9

>  <URL> (179)
http://www.selleckchem.com/products/deoxyaconitine.html

$$$$

csChFnd80/10282013262D

 58 64  0  0  0  0  0  0  0  0999 V2000
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 46 25  1  0  0  0  0
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 26 50  1  1  0  0  0
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M  END
>  <Mol_ID> (180)
7243

>  <Formula> (180)
C38H60O18

>  <MolWeight> (180)
804.8722

>  <Cat> (180)
S3257

>  <Name> (180)
Rebaudioside B

>  <Target> (180)
Others

>  <Form> (180)
free base

>  <CAS> (180)
58543-17-2

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

$$$$

csChFnd80/10282013262D

 80 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (181)
7244

>  <Formula> (181)
C50H80O28

>  <MolWeight> (181)
1129.1534

>  <Cat> (181)
S3259

>  <Name> (181)
Rebaudioside D

>  <Target> (181)
Others

>  <Form> (181)
free base

>  <CAS> (181)
63279-13-0

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

$$$$

csChFnd80/10282013262D

 53 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (182)
7249

>  <Formula> (182)
C30H44K2O16S2

>  <MolWeight> (182)
802.98736

>  <Cat> (182)
S3264

>  <Name> (182)
Atractyloside potassium salt

>  <Target> (182)
Chloride Channel

>  <Form> (182)
potassium

>  <CAS> (182)
102130-43-8

>  <URL> (182)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/10282013262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (183)
7255

>  <Formula> (183)
C20H30O3

>  <MolWeight> (183)
318.4504

>  <Cat> (183)
S3272

>  <Name> (183)
Steviol (Hydroxydehydrostevic acid)

>  <Target> (183)
CFTR

>  <Form> (183)
free base

>  <CAS> (183)
471-80-7

>  <URL> (183)
http://www.selleckchem.com/products/steviol-hydroxydehydrostevic-acid-.html

$$$$

csChFnd80/10282013262D

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M  END
>  <Mol_ID> (184)
7264

>  <Formula> (184)
C56H90O33

>  <MolWeight> (184)
1291.294

>  <Cat> (184)
S3282

>  <Name> (184)
Rebaudioside M

>  <Target> (184)
Others

>  <Form> (184)
free base

>  <CAS> (184)
1220616-44-3

>  <URL> (184)
http://www.selleckchem.com/products/rebaudioside-m.html

$$$$

csChFnd80/10282013262D

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    6.0520    0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    6.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529    8.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842    7.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    5.1309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7868   10.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   10.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    8.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    8.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    5.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    2.3770    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  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  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 13  1  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
 20 21  1  0  0  0  0
 21 15  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
 24 18  1  0  0  0  0
 16 25  1  0  0  0  0
 14 26  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
  2 28  2  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  6  0  0  0
 11 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  2  0  0  0  0
  4 34  1  6  0  0  0
 13 35  1  6  0  0  0
 15 36  1  6  0  0  0
 12 37  1  6  0  0  0
 18 38  1  6  0  0  0
 24 39  1  6  0  0  0
  1 40  1  1  0  0  0
  5 41  1  1  0  0  0
  7 42  1  1  0  0  0
 16 43  1  1  0  0  0
 21 44  1  1  0  0  0
 17 45  1  1  0  0  0
M  END
>  <Mol_ID> (185)
7269

>  <Formula> (185)
C30H40O6

>  <MolWeight> (185)
496.635

>  <Cat> (185)
S3288

>  <Name> (185)
Absinthin

>  <Target> (185)
MMP

>  <Form> (185)
free base

>  <CAS> (185)
1362-42-1

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

$$$$

csChFnd80/10282013262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.5568    3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.3545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9816    1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    4.1645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6664    4.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9900    3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    4.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    5.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    5.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    5.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    2.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    4.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7446    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  2  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  1  0  0  0
  3 12  1  6  0  0  0
  6 12  1  6  0  0  0
  3 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (186)
7283

>  <Formula> (186)
C15H22O

>  <MolWeight> (186)
218.33458

>  <Cat> (186)
S3303

>  <Name> (186)
Cyperotundone

>  <Target> (186)
Others

>  <Form> (186)
free base

>  <CAS> (186)
3466-15-7

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

$$$$
