untitled.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (1)
13

>  <Formula> (1)
C53H84NO14P

>  <MolWeight> (1)
990.206121

>  <Cat> (1)
S1022

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

>  <Synonyms> (1)
AP23573

>  <Target> (1)
FKBP,mTOR

>  <Form> (1)
free base

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

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

$$$$
RAPAMYCIN.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (2)
27

>  <Formula> (2)
C51H79NO13

>  <MolWeight> (2)
914.17186

>  <Cat> (2)
S1039

>  <Name> (2)
Rapamycin (AY-22989)

>  <Synonyms> (2)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (2)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (2)
free base

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

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

$$$$
Everolimus.cdx
csChFnd80/01112414132D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   14.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   13.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3124   14.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   14.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   15.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   11.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0672   10.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2913   12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    8.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8854    6.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    8.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1474   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2844    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9974    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5086    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   10.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3003    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5010    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1428    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626    6.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4701    6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975   10.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   12.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    7.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7546    5.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    8.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    7.4378    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
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 29 36  1  1  0  0  0
 31 37  1  1  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 47 61  1  0  0  0  0
 47 62  1  6  0  0  0
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 65 66  1  0  0  0  0
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 56 54  1  0  0  0  0
 63 68  1  0  0  0  0
M  END
>  <Mol_ID> (3)
74

>  <Formula> (3)
C53H83NO14

>  <MolWeight> (3)
958.22442

>  <Cat> (3)
S1120

>  <Name> (3)
Everolimus (RAD001)

>  <Synonyms> (3)
RAD001,SDZ-RAD, Afinitor

>  <Target> (3)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (3)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01112414132D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
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 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4)
83

>  <Formula> (4)
C31H43N3O8

>  <MolWeight> (4)
585.68842

>  <Cat> (4)
S1141

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

>  <Synonyms> (4)
CP127374, NSC-330507, KOS 953

>  <Target> (4)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (4)
free base

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

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

$$$$
17-DMAG.cdx
csChFnd80/01112414132D

 45 45  0  0  0  0  0  0  0  0999 V2000
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    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (5)
85

>  <Formula> (5)
C32H49ClN4O8

>  <MolWeight> (5)
653.20646

>  <Cat> (5)
S1142

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

>  <Synonyms> (5)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (5)
HSP (HSP90)

>  <Form> (5)
Hydrochloride

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

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

$$$$
Docetaxel.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (6)
90

>  <Formula> (6)
C43H53NO14

>  <MolWeight> (6)
807.87922

>  <Cat> (6)
S1148

>  <Name> (6)
Docetaxel (RP56976)

>  <Synonyms> (6)
NSC 628503,RP56976

>  <Target> (6)
Microtubule Associated

>  <Form> (6)
Free Base

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

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

$$$$
Paclitaxel.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (7)
91

>  <Formula> (7)
C47H51NO14

>  <MolWeight> (7)
853.90614

>  <Cat> (7)
S1150

>  <Name> (7)
Paclitaxel (NSC 125973)

>  <Synonyms> (7)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (7)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (7)
free base

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

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

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/01112414132D

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  9 50  2  0  0  0  0
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M  END
>  <Mol_ID> (8)
110

>  <Formula> (8)
C35H46FN5O9S

>  <MolWeight> (8)
731.8312432

>  <Cat> (8)
S1183

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

>  <Synonyms> (8)
RG7227

>  <Target> (8)
COVID-19,HCV Protease

>  <Form> (8)
free base

>  <CAS> (8)
850876-88-9

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/01112414132D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (9)
185

>  <Formula> (9)
C17H21ClN2O2

>  <MolWeight> (9)
320.81384

>  <Cat> (9)
S1898

>  <Name> (9)
Tropisetron HCl

>  <Synonyms> (9)
ICS 205-930

>  <Target> (9)
5-HT Receptor

>  <Form> (9)
Hydrochloride

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

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

$$$$
Vitamin B12.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (10)
187

>  <Formula> (10)
C63H88CoN14O14P

>  <MolWeight> (10)
1355.365181

>  <Cat> (10)
S1902

>  <Name> (10)
Vitamin B12

>  <Synonyms> (10)
Cobalamin, Cyanocobalamin

>  <Target> (10)
Vitamin

>  <Form> (10)
free base

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

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

$$$$
Drospirenone.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (11)
237

>  <Formula> (11)
C24H30O3

>  <MolWeight> (11)
366.4932

>  <Cat> (11)
S1377

>  <Name> (11)
Drospirenone

>  <Synonyms> (11)
ZK 3059

>  <Target> (11)
Estrogen/progestogen Receptor

>  <Form> (11)
free base

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

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

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (12)
311

>  <Formula> (12)
C62H111N11O12

>  <MolWeight> (12)
1202.61124

>  <Cat> (12)
S1514

>  <Name> (12)
Cyclosporine

>  <Synonyms> (12)
Neoral

>  <Target> (12)
Immunology & Inflammation related,phosphatase

>  <Form> (12)
free base

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

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

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (13)
332

>  <Formula> (13)
C47H73NO17

>  <MolWeight> (13)
924.07902

>  <Cat> (13)
S1636

>  <Name> (13)
Amphotericin B

>  <Synonyms> (13)
NSC 527017

>  <Target> (13)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (13)
free base

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

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

$$$$
Clarithromycin.cdx
csChFnd80/01112414132D

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  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 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
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 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)
334

>  <Formula> (14)
C38H69NO13

>  <MolWeight> (14)
747.95336

>  <Cat> (14)
S2555

>  <Name> (14)
Clarithromycin

>  <Synonyms> (14)
A-56268

>  <Target> (14)
P450 (e.g. CYP17)

>  <Form> (14)
free base

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

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

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/01112414132D

 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)
407

>  <Formula> (15)
C20H30BrNO3

>  <MolWeight> (15)
412.3611

>  <Cat> (15)
S1683

>  <Name> (15)
Ipratropium Bromide

>  <Synonyms> (15)
N/A

>  <Target> (15)
AChR

>  <Form> (15)
Bromide

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

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

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01112414132D

 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
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    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
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    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
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   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
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 27 28  2  0  0  0  0
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 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
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 42 43  2  0  0  0  0
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 24 45  1  1  0  0  0
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 46 48  2  0  0  0  0
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 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 52 22  1  0  0  0  0
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 53 54  2  0  0  0  0
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 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)
458

>  <Formula> (16)
C43H51N3O11

>  <MolWeight> (16)
785.87854

>  <Cat> (16)
S1790

>  <Name> (16)
Rifaximin

>  <Synonyms> (16)
N/A

>  <Target> (16)
DNA/RNA Synthesis

>  <Form> (16)
free base

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

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

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/01112414132D

 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
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 21 24  2  0  0  0  0
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 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)
490

>  <Formula> (17)
C18H24BrNO4

>  <MolWeight> (17)
398.29146

>  <Cat> (17)
S1978

>  <Name> (17)
Methscopolamine

>  <Synonyms> (17)
N/A

>  <Target> (17)
AChR

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

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

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

$$$$
untitled.cdx
csChFnd80/01112414132D

 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
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    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
    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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)
493

>  <Formula> (18)
C29H41F2N5O

>  <MolWeight> (18)
513.6655464

>  <Cat> (18)
S2003

>  <Name> (18)
Maraviroc (UK-427857)

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

>  <Target> (18)
CCR,HIV

>  <Form> (18)
free base

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

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

$$$$
Butylscopolamine bromide.cdx
csChFnd80/01112414132D

 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)
515

>  <Formula> (19)
C21H30BrNO4

>  <MolWeight> (19)
440.3712

>  <Cat> (19)
S2378

>  <Name> (19)
Butylscopolamine Bromide

>  <Synonyms> (19)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (19)
AChR

>  <Form> (19)
Bromide

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

>  <URL> (19)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$

csChFnd80/01112414132D

 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
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (20)
523

>  <Formula> (20)
C32H45BrN2O8

>  <MolWeight> (20)
665.6123

>  <Cat> (20)
S2387

>  <Name> (20)
Lappaconite HBr

>  <Synonyms> (20)
N/A

>  <Target> (20)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (20)
Hydrobromide

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

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

$$$$
Cabazitaxel.cdx
csChFnd80/01112414132D

 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
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   16.1925    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.4569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8818    0.7000    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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 12  4  1  0  0  0  0
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 16 10  1  0  0  0  0
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  2 17  1  0  0  0  0
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  1 20  1  1  0  0  0
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M  END
>  <Mol_ID> (21)
591

>  <Formula> (21)
C45H57NO14

>  <MolWeight> (21)
835.93238

>  <Cat> (21)
S3022

>  <Name> (21)
Cabazitaxel (XRP6258)

>  <Synonyms> (21)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (21)
Autophagy,Microtubule Associated

>  <Form> (21)
free base

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

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/01112414132D

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 31 20  2  0  0  0  0
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M  END
>  <Mol_ID> (22)
604

>  <Formula> (22)
C41H42N4O8

>  <MolWeight> (22)
718.79418

>  <Cat> (22)
S1786

>  <Name> (22)
Verteporfin (CL 318952)

>  <Synonyms> (22)
CL 318952, Visudyne

>  <Target> (22)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (22)
free base

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

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

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/01112414132D

 52 54  0  0  0  0  0  0  0  0999 V2000
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 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
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 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
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 33 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
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 44 45  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
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 48 49  1  0  0  0  0
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M  END
>  <Mol_ID> (23)
633

>  <Formula> (23)
C34H50N2O11S

>  <MolWeight> (23)
694.8326

>  <Cat> (23)
S2130

>  <Name> (23)
Atropine sulfate monohydrate

>  <Synonyms> (23)
N/A

>  <Target> (23)
AChR,ADC Cytotoxin

>  <Form> (23)
Sulfate monohydrate

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

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

$$$$
ivermectin.cdx
csChFnd80/01112414132D

 68 74  0  0  0  0  0  0  0  0999 V2000
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   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   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
    6.1051    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0927    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  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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  2 12  1  6  0  0  0
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 13 14  1  0  0  0  0
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 16 14  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  6  0  0  0
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 30 32  1  0  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
 47 48  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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 49 56  1  6  0  0  0
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 32 68  1  0  0  0  0
M  END
>  <Mol_ID> (24)
662

>  <Formula> (24)
C48H74O14

>  <MolWeight> (24)
875.09276

>  <Cat> (24)
S1351

>  <Name> (24)
Ivermectin (MK-933)

>  <Synonyms> (24)
MK-933

>  <Target> (24)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (24)
Free Base

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

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

$$$$

csChFnd80/01112414132D

 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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    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  9  1  0  0  0  0
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 12 14  1  0  0  0  0
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  3 21  1  1  0  0  0
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 15 23  1  6  0  0  0
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 21 27  1  0  0  0  0
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  7 29  1  6  0  0  0
 30 29  1  1  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 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  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 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
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 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (25)
696

>  <Formula> (25)
C38H72N2O12

>  <MolWeight> (25)
748.98448

>  <Cat> (25)
s1835

>  <Name> (25)
Azithromycin (CP-62993)

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

>  <Target> (25)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (25)
Free Base

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

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

$$$$
Cyclosporin A.cdx
csChFnd80/01112414132D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    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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  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
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 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
707

>  <Formula> (26)
C62H111N11O12

>  <MolWeight> (26)
1202.61124

>  <Cat> (26)
S2286

>  <Name> (26)
Cyclosporin A (NSC 290193)

>  <Synonyms> (26)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (26)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (26)
free base

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

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

$$$$
Oridonin.cdx
csChFnd80/01112414132D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  1  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
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 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
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  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
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M  END
>  <Mol_ID> (27)
743

>  <Formula> (27)
C20H28O6

>  <MolWeight> (27)
364.43272

>  <Cat> (27)
S2335

>  <Name> (27)
Oridonin (NSC-250682)

>  <Synonyms> (27)
Isodonol, Rubescenin

>  <Target> (27)
Akt,Bacterial

>  <Form> (27)
free base

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

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

$$$$
Curcumol.cdx
csChFnd80/01112414132D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  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
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (28)
763

>  <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://selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/01112414132D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 11  1  0  0  0  0
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 32 31  1  1  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 32  1  0  0  0  0
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 34 39  1  1  0  0  0
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 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
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M  END
>  <Mol_ID> (29)
768

>  <Formula> (29)
C41H68O14

>  <MolWeight> (29)
784.97022

>  <Cat> (29)
S2415

>  <Name> (29)
Astragaloside A

>  <Synonyms> (29)
N/A

>  <Target> (29)
Calcium Channel

>  <Form> (29)
free base

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

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

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/01112414132D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   10.8801    2.7951    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  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  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (30)
807

>  <Formula> (30)
C17H22BrNO4

>  <MolWeight> (30)
384.26488

>  <Cat> (30)
S2508

>  <Name> (30)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (30)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (30)
AChR

>  <Form> (30)
Hydrobromide

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

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

$$$$
P.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (31)
829

>  <Formula> (31)
C43H68ClNO11

>  <MolWeight> (31)
810.45312

>  <Cat> (31)
S5004

>  <Name> (31)
Pimecrolimus

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

>  <Target> (31)
Immunology & Inflammation related

>  <Form> (31)
free base

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

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

$$$$
erythromycin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (32)
841

>  <Formula> (32)
C37H67NO13

>  <MolWeight> (32)
733.92678

>  <Cat> (32)
s1635

>  <Name> (32)
Erythromycin

>  <Synonyms> (32)
E-Mycin

>  <Target> (32)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (32)
Free Base

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

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

$$$$
Trospium chloride.cdx
csChFnd80/01112414132D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
847

>  <Formula> (33)
C25H30ClNO3

>  <MolWeight> (33)
427.9636

>  <Cat> (33)
S2549

>  <Name> (33)
Trospium chloride

>  <Synonyms> (33)
N/A

>  <Target> (33)
AChR

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

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

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

$$$$
NATACYN (natamycin).cdx
csChFnd80/01112414132D

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 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (34)
972

>  <Formula> (34)
C33H47NO13

>  <MolWeight> (34)
665.72518

>  <Cat> (34)
S1517

>  <Name> (34)
Natamycin

>  <Synonyms> (34)
Pimaricin

>  <Target> (34)
Fungal

>  <Form> (34)
free base

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

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

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (35)
973

>  <Formula> (35)
C47H75NO17

>  <MolWeight> (35)
926.0949

>  <Cat> (35)
S1934

>  <Name> (35)
Nystatin (Fungicidin)

>  <Synonyms> (35)
Fungicidin

>  <Target> (35)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (35)
free base

>  <CAS> (35)
62997-67-5

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

$$$$
10-DAB.cdx
csChFnd80/01112414132D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (36)
986

>  <Formula> (36)
C29H36O10

>  <MolWeight> (36)
544.59014

>  <Cat> (36)
S2409

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

>  <Synonyms> (36)
10-DB III

>  <Target> (36)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (36)
free base

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

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

$$$$
Cephalomannine.cdx
csChFnd80/01112414132D

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    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6702    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 14 10  1  6  0  0  0
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 30 24  1  0  0  0  0
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 29 40  2  0  0  0  0
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 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
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M  END
>  <Mol_ID> (37)
987

>  <Formula> (37)
C45H53NO14

>  <MolWeight> (37)
831.90062

>  <Cat> (37)
S2408

>  <Name> (37)
Cephalomannine

>  <Synonyms> (37)
Baccatin III

>  <Target> (37)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (37)
free base

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

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

$$$$
Scopine.cdx
csChFnd80/01112414132D

 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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  1  2  1  0  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (38)
995

>  <Formula> (38)
C8H13NO2

>  <MolWeight> (38)
155.19432

>  <Cat> (38)
S2545

>  <Name> (38)
Scopine

>  <Synonyms> (38)
6,7-Epoxytropine

>  <Target> (38)
Adrenergic Receptor

>  <Form> (38)
free base

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

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

$$$$

csChFnd80/01112414132D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  5 11  1  1  0  0  0
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  7 12  1  0  0  0  0
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 10 16  1  6  0  0  0
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 17 18  1  0  0  0  0
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 25 21  1  0  0  0  0
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 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)
1016

>  <Formula> (39)
C19H24BrNO5S2

>  <MolWeight> (39)
490.43156

>  <Cat> (39)
S2547

>  <Name> (39)
Tiotropium Bromide hydrate

>  <Synonyms> (39)
BA 679BR

>  <Target> (39)
AChR

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

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

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

$$$$
Tylosin tartrate.cdx
csChFnd80/01112414132D

 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
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   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3361    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5486    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (40)
1032

>  <Formula> (40)
C50H83NO23

>  <MolWeight> (40)
1066.18692

>  <Cat> (40)
S3162

>  <Name> (40)
Tylosin tartrate

>  <Synonyms> (40)
N/A

>  <Target> (40)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (40)
Tartrate

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

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

$$$$
Benztropine mesylate.cdx
csChFnd80/01112414132D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (41)
1033

>  <Formula> (41)
C22H29NO4S

>  <MolWeight> (41)
403.53496

>  <Cat> (41)
S3163

>  <Name> (41)
Benztropine mesylate

>  <Synonyms> (41)
Cogentin mesylate, Benztropine methanesulfonate

>  <Target> (41)
Dopamine Receptor

>  <Form> (41)
Mesylate

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

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

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/01112414132D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8479   12.6163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355   13.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8742    9.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0764   14.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9288    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8502    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   12.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 17  2  1  0  0  0  0
 17 18  1  6  0  0  0
  5 19  1  6  0  0  0
  7 20  1  6  0  0  0
  8 21  1  6  0  0  0
 11 22  1  6  0  0  0
 12 23  2  0  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
  9 26  1  1  0  0  0
  9 27  1  6  0  0  0
 16 28  1  6  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 29  1  0  0  0  0
 29 21  1  6  0  0  0
 33 35  1  6  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  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 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 19  1  1  0  0  0
 48 53  1  1  0  0  0
 49 54  1  1  0  0  0
 49 55  1  6  0  0  0
 54 56  1  0  0  0  0
 47 57  1  6  0  0  0
 18 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (42)
1161

>  <Formula> (42)
C43H75NO16

>  <MolWeight> (42)
862.0527

>  <Cat> (42)
S4060

>  <Name> (42)
Erythromycin Ethylsuccinate

>  <Synonyms> (42)
N/A

>  <Target> (42)
Antibiotics,Bacterial

>  <Form> (42)
free base

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

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

$$$$
Roxithromycin.cdx
csChFnd80/01112414132D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0433   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0433    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552    7.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   10.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    7.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971    8.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8971   10.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   10.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.8916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6821    6.5886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2583   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6821   12.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   11.8870   11.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9505    6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  9  1  0  0  0  0
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 14 12  1  0  0  0  0
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  4 24  1  1  0  0  0
  1 25  1  1  0  0  0
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  2 27  1  6  0  0  0
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  5 29  1  6  0  0  0
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 27 33  1  0  0  0  0
  9 34  2  0  0  0  0
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 36 30  1  1  0  0  0
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 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
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  1 58  1  0  0  0  0
M  END
>  <Mol_ID> (43)
1208

>  <Formula> (43)
C41H76N2O15

>  <MolWeight> (43)
837.04654

>  <Cat> (43)
S2506

>  <Name> (43)
Roxithromycin

>  <Synonyms> (43)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (43)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (43)
free base

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

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

$$$$
Hyoscyamine (L).cdx
csChFnd80/01112414132D

 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
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   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
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  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
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 18 20  1  0  0  0  0
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  1  4  1  6  0  0  0
M  END
>  <Mol_ID> (44)
1253

>  <Formula> (44)
C17H23NO3

>  <MolWeight> (44)
289.36942

>  <Cat> (44)
S4014

>  <Name> (44)
Hyoscyamine

>  <Synonyms> (44)
Daturine

>  <Target> (44)
AChR

>  <Form> (44)
free base

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

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

$$$$
retapamulin.cdx
csChFnd80/01112414132D

 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
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    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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   11.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7876    4.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 15  1  6  0  0  0
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 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (45)
1270

>  <Formula> (45)
C30H47NO4S

>  <MolWeight> (45)
517.76348

>  <Cat> (45)
S4056

>  <Name> (45)
Retapamulin

>  <Synonyms> (45)
SB-275833

>  <Target> (45)
Antibiotics

>  <Form> (45)
free base

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

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

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/01112414132D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (46)
1304

>  <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://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (47)
1305

>  <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://selleckchem.com/products/homatropine-bromide.html

$$$$
Tilmicosin.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (48)
1314

>  <Formula> (48)
C46H80N2O13

>  <MolWeight> (48)
869.133

>  <Cat> (48)
S4122

>  <Name> (48)
Tilmicosin

>  <Synonyms> (48)
EL 870,LY-177370

>  <Target> (48)
Antibiotics

>  <Form> (48)
free base

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

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

$$$$
Azithromycin dihydrate.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (49)
1319

>  <Formula> (49)
C38H76N2O14

>  <MolWeight> (49)
785.01504

>  <Cat> (49)
S4147

>  <Name> (49)
Azithromycin Dihydrate

>  <Synonyms> (49)
CP-62993 dihydrate

>  <Target> (49)
Anti-infection

>  <Form> (49)
free base

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

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

$$$$
Cepharanthine.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (50)
1364

>  <Formula> (50)
C37H38N2O6

>  <MolWeight> (50)
606.70742

>  <Cat> (50)
S4238

>  <Name> (50)
Cepharanthine

>  <Synonyms> (50)
NSC-623442

>  <Target> (50)
TNF-alpha

>  <Form> (50)
free base

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

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

$$$$
dirithromycin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (51)
1366

>  <Formula> (51)
C42H78N2O14

>  <MolWeight> (51)
835.07372

>  <Cat> (51)
S4213

>  <Name> (51)
Dirithromycin

>  <Synonyms> (51)
LY-237216, ASE 136,Dynabac

>  <Target> (51)
Antibiotics,Bacterial

>  <Form> (51)
free base

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

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

$$$$
fidaxomicin.cdx
csChFnd80/01112414132D

 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)
1410

>  <Formula> (52)
C52H74Cl2O18

>  <MolWeight> (52)
1058.03916

>  <Cat> (52)
S4227

>  <Name> (52)
Fidaxomicin

>  <Synonyms> (52)
OPT-80, PAR-101,Dificid

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
free base

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

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

$$$$
Rifabutin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (53)
1452

>  <Formula> (53)
C46H62N4O11

>  <MolWeight> (53)
847.00468

>  <Cat> (53)
S1741

>  <Name> (53)
Rifabutin (LM427)

>  <Synonyms> (53)
LM427, Ansamycin

>  <Target> (53)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (53)
free base

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

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

$$$$
Rifampin.cdx
csChFnd80/01112414132D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (54)
1453

>  <Formula> (54)
C43H58N4O12

>  <MolWeight> (54)
822.94022

>  <Cat> (54)
S1764

>  <Name> (54)
Rifampin (NSC-113926)

>  <Synonyms> (54)
Rimactane, Rifampicin,NSC-113926

>  <Target> (54)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (54)
free base

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

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

$$$$
Rifapentine.cdx
csChFnd80/01112414132D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (55)
1454

>  <Formula> (55)
C47H64N4O12

>  <MolWeight> (55)
877.03066

>  <Cat> (55)
S1760

>  <Name> (55)
Rifapentine

>  <Synonyms> (55)
MDL473

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
free base

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

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

$$$$
Anidulafungin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (56)
1489

>  <Formula> (56)
C58H73N7O17

>  <MolWeight> (56)
1140.23692

>  <Cat> (56)
S4286

>  <Name> (56)
Anidulafungin (LY303366)

>  <Synonyms> (56)
LY303366

>  <Target> (56)
Fungal

>  <Form> (56)
free base

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

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

$$$$
Daptomycin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (57)
1504

>  <Formula> (57)
C72H101N17O26

>  <MolWeight> (57)
1620.67064

>  <Cat> (57)
S1373

>  <Name> (57)
Daptomycin (LY146032)

>  <Synonyms> (57)
Cubicin,LY146032

>  <Target> (57)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (57)
free base

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

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (58)
1508

>  <Formula> (58)
C44H69NO12

>  <MolWeight> (58)
804.01816

>  <Cat> (58)
S5003

>  <Name> (58)
Tacrolimus (FK506)

>  <Synonyms> (58)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (58)
Autophagy,FKBP,phosphatase

>  <Form> (58)
free base

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

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

$$$$
Temsirolimus.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (59)
1511

>  <Formula> (59)
C56H87NO16

>  <MolWeight> (59)
1030.28708

>  <Cat> (59)
S1044

>  <Name> (59)
Temsirolimus (CCI-779)

>  <Synonyms> (59)
NSC 683864,CCI-779

>  <Target> (59)
Apoptosis related,Autophagy,mTOR

>  <Form> (59)
free base

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

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

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (60)
1698

>  <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://selleckchem.com/products/rebaudioside-c.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/01112414132D

 47 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
1713

>  <Formula> (61)
C37H42Cl2N2O6

>  <MolWeight> (61)
681.64518

>  <Cat> (61)
S3609

>  <Name> (61)
Berbamine dihydrochloride

>  <Synonyms> (61)
BA, BBM

>  <Target> (61)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (61)
dihydrochloride

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

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

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (62)
1715

>  <Formula> (62)
C45H76N2O15

>  <MolWeight> (62)
885.08934

>  <Cat> (62)
S3618

>  <Name> (62)
Acetylspiramycin (ASPM)

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

>  <Target> (62)
Anti-infection

>  <Form> (62)
free base

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

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

$$$$
S3606 Fangchinoline.cdx
csChFnd80/01112414132D

 45 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (63)
1716

>  <Formula> (63)
C37H40N2O6

>  <MolWeight> (63)
608.7233

>  <Cat> (63)
S3606

>  <Name> (63)
Fangchinoline

>  <Synonyms> (63)
N/A

>  <Target> (63)
Reverse Transcriptase

>  <Form> (63)
free base

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

>  <URL> (63)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/01112414132D

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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 26 15  1  0  0  0  0
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 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)
1731

>  <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://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/01112414132D

 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
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    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
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    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 11 12  1  0  0  0  0
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  6 13  1  0  0  0  0
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  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
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M  END
>  <Mol_ID> (65)
1733

>  <Formula> (65)
C15H18O2

>  <MolWeight> (65)
230.30222

>  <Cat> (65)
S3615

>  <Name> (65)
Dehydrocostus Lactone

>  <Synonyms> (65)
N/A

>  <Target> (65)
I¦ÊB/IKK

>  <Form> (65)
free base

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

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

$$$$
S3645 Kitasamycin.cdx
csChFnd80/01112414132D

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   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
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   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
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  1  2  1  0  0  0  0
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 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
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 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
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M  END
>  <Mol_ID> (66)
1746

>  <Formula> (66)
C40H67NO14

>  <MolWeight> (66)
785.95828

>  <Cat> (66)
S3645

>  <Name> (66)
Kitasamycin

>  <Synonyms> (66)
leucomycin

>  <Target> (66)
Antibiotics

>  <Form> (66)
free base

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

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

$$$$
S3713 Moxidectin.cdx
csChFnd80/01112414132D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (67)
1761

>  <Formula> (67)
C37H53NO8

>  <MolWeight> (67)
639.81862

>  <Cat> (67)
S3713

>  <Name> (67)
Moxidectin

>  <Synonyms> (67)
Milbemycin B

>  <Target> (67)
Parasite

>  <Form> (67)
free base

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

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

$$$$
S3728 Grazoprevir.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (68)
1765

>  <Formula> (68)
C38H50N6O9S

>  <MolWeight> (68)
766.9034

>  <Cat> (68)
S3728

>  <Name> (68)
Grazoprevir

>  <Synonyms> (68)
MK5172

>  <Target> (68)
HCV Protease

>  <Form> (68)
free base

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

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

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/01112414132D

 58 60  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
1809

>  <Formula> (69)
C41H79N3O12

>  <MolWeight> (69)
806.07886

>  <Cat> (69)
S3712

>  <Name> (69)
Tulathromycin A

>  <Synonyms> (69)
N/A

>  <Target> (69)
Bacterial

>  <Form> (69)
free base

>  <CAS> (69)
217500-96-4

>  <URL> (69)
http://selleckchem.com/products/tulathromycin-a.html

$$$$
S4760 (2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD.cdx
csChFnd80/01112414132D

105112  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (70)
1825

>  <Formula> (70)
C63H112O42

>  <MolWeight> (70)
1541.53818

>  <Cat> (70)
S4760

>  <Name> (70)
(2-Hydroxypropyl)-¦Â-cyclodextrin (HP-¦Â-CD)

>  <Synonyms> (70)
HP-¦Â-cyclodextrin, Hydroxypropyl betadex, Hydroxypropyl-¦Â-cyclodextrin

>  <Target> (70)
Beta Amyloid,Hydrotropic Agents

>  <Form> (70)
free base

>  <CAS> (70)
128446-35-5

>  <URL> (70)
http://selleckchem.com/products/2-hydroxypropyl-beta-cyclodextrin-hp-beta-cd.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (71)
1845

>  <Formula> (71)
C63H98O29

>  <MolWeight> (71)
1319.43482

>  <Cat> (71)
S3814

>  <Name> (71)
Tubeimoside I

>  <Synonyms> (71)
Lobatoside H

>  <Target> (71)
Apoptosis related

>  <Form> (71)
free base

>  <CAS> (71)
102040-03-9

>  <URL> (71)
http://selleckchem.com/products/tubeimoside-i.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (72)
1866

>  <Formula> (72)
C40H58O4

>  <MolWeight> (72)
602.88612

>  <Cat> (72)
S3957

>  <Name> (72)
Gamma-Oryzanol

>  <Synonyms> (72)
N/A

>  <Target> (72)
DNA Methyltransferase

>  <Form> (72)
free base

>  <CAS> (72)
11042-64-1

>  <URL> (72)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
Lappaconitine.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (73)
1875

>  <Formula> (73)
C32H44N2O8

>  <MolWeight> (73)
584.70036

>  <Cat> (73)
S2318

>  <Name> (73)
Lappaconitine

>  <Synonyms> (73)
N/A

>  <Target> (73)
Sodium Channel

>  <Form> (73)
free base

>  <CAS> (73)
32854-75-4

>  <URL> (73)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/01112414132D

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   13.0339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
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 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
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 40 43  1  0  0  0  0
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 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (74)
1893

>  <Formula> (74)
C45H49NO13

>  <MolWeight> (74)
811.86946

>  <Cat> (74)
S3933

>  <Name> (74)
10-deacetyl-paclitaxel

>  <Synonyms> (74)
10-DAT, Deacetyl Paclitaxel

>  <Target> (74)
Others

>  <Form> (74)
free base

>  <CAS> (74)
78432-77-6

>  <URL> (74)
http://selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/01112414132D

 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
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
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M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (75)
1901

>  <Formula> (75)
C19H22O6

>  <MolWeight> (75)
346.37438

>  <Cat> (75)
S4766

>  <Name> (75)
Gibberellic acid

>  <Synonyms> (75)
Gibberellin, Gibberellin A3, GA3

>  <Target> (75)
Others

>  <Form> (75)
free base

>  <CAS> (75)
77-06-5

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

$$$$
S3812 Monocrotaline.cdx
csChFnd80/01112414132D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  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
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 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (76)
1907

>  <Formula> (76)
C16H23NO6

>  <MolWeight> (76)
325.35692

>  <Cat> (76)
S3812

>  <Name> (76)
Monocrotaline

>  <Synonyms> (76)
Crotaline

>  <Target> (76)
Others

>  <Form> (76)
free base

>  <CAS> (76)
315-22-0

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

$$$$
S3883 Protopine.cdx
csChFnd80/01112414132D

 26 30  0  0  0  0  0  0  0  0999 V2000
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    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  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
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (77)
1920

>  <Formula> (77)
C20H19NO5

>  <MolWeight> (77)
353.36856

>  <Cat> (77)
S3883

>  <Name> (77)
Protopine

>  <Synonyms> (77)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (77)
ADC Cytotoxin,Calcium Channel

>  <Form> (77)
free base

>  <CAS> (77)
130-86-9

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/01112414132D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  1  0  0  0
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M  END
>  <Mol_ID> (78)
1933

>  <Formula> (78)
C41H68O14

>  <MolWeight> (78)
784.97022

>  <Cat> (78)
S3901

>  <Name> (78)
Astragaloside IV

>  <Synonyms> (78)
AST-IV, AS-IV

>  <Target> (78)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (78)
free base

>  <CAS> (78)
84687-43-4

>  <URL> (78)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/01112414132D

 70 77  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (79)
1941

>  <Formula> (79)
C44H70O23

>  <MolWeight> (79)
967.0128

>  <Cat> (79)
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>  <Name> (79)
Rebaudioside A

>  <Synonyms> (79)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (79)
Carbohydrate Metabolism

>  <Form> (79)
free base

>  <CAS> (79)
58543-16-1

>  <URL> (79)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (80)
1952

>  <Formula> (80)
C31H38O11

>  <MolWeight> (80)
586.62682

>  <Cat> (80)
S3928

>  <Name> (80)
Baccatin ¢ó

>  <Synonyms> (80)
N/A

>  <Target> (80)
Immunology & Inflammation related

>  <Form> (80)
free base

>  <CAS> (80)
27548-93-2

>  <URL> (80)
http://selleckchem.com/products/Baccatin-iii.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (81)
1957

>  <Formula> (81)
C28H62Cl8N8

>  <MolWeight> (81)
794.46948

>  <Cat> (81)
S3013

>  <Name> (81)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (81)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (81)
CXCR,HIV

>  <Form> (81)
Octahydrochloride

>  <CAS> (81)
155148-31-5

>  <URL> (81)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
XL888.cdx
csChFnd80/01112414132D

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   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    7.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (82)
1980

>  <Formula> (82)
C29H37N5O3

>  <MolWeight> (82)
503.63578

>  <Cat> (82)
S7122

>  <Name> (82)
XL888

>  <Synonyms> (82)
N/A

>  <Target> (82)
HSP (HSP90)

>  <Form> (82)
free base

>  <CAS> (82)
1149705-71-4

>  <URL> (82)
http://selleckchem.com/products/xl888.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/01112414132D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (83)
2009

>  <Formula> (83)
C35H49NO9

>  <MolWeight> (83)
627.76486

>  <Cat> (83)
S3907

>  <Name> (83)
Bulleyaconi cine A

>  <Synonyms> (83)
Bulleyaconitine A

>  <Target> (83)
Sodium Channel

>  <Form> (83)
free base

>  <CAS> (83)
107668-79-1

>  <URL> (83)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/01112414132D

 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
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  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
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 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
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M  END
>  <Mol_ID> (84)
2034

>  <Formula> (84)
C30H50O5

>  <MolWeight> (84)
490.715

>  <Cat> (84)
S3894

>  <Name> (84)
Cycloastragenol

>  <Synonyms> (84)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (84)
Telomerase

>  <Form> (84)
free base

>  <CAS> (84)
84605-18-5

>  <URL> (84)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/01112414132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    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
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  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (85)
2044

>  <Formula> (85)
C20H30O3

>  <MolWeight> (85)
318.4504

>  <Cat> (85)
S3905

>  <Name> (85)
Iso-Steviol

>  <Synonyms> (85)
N/A

>  <Target> (85)
Others

>  <Form> (85)
free base

>  <CAS> (85)
27975-19-5

>  <URL> (85)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/01112414132D

 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
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1 17  1  6  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (86)
2051

>  <Formula> (86)
C17H28O2

>  <MolWeight> (86)
264.40302

>  <Cat> (86)
S4793

>  <Name> (86)
Cedryl acetate

>  <Synonyms> (86)
Cedrol acetate, Cedranyl acetate

>  <Target> (86)
Carbohydrate Metabolism,Fungal

>  <Form> (86)
free base

>  <CAS> (86)
77-54-3

>  <URL> (86)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4927 Cyclen.cdx
csChFnd80/01112414132D

 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> (87)
2112

>  <Formula> (87)
C8H20N4

>  <MolWeight> (87)
172.2712

>  <Cat> (87)
S4927

>  <Name> (87)
Cyclen

>  <Synonyms> (87)
1,4,7,10-tetraazacyclododecane

>  <Target> (87)
Others

>  <Form> (87)
free base

>  <CAS> (87)
294-90-6

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

$$$$
S5015 Simeprevir.cdx
csChFnd80/01112414132D

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    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
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9233    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0  0  0  0
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 39 40  2  0  0  0  0
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 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
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 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
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M  END
>  <Mol_ID> (88)
2115

>  <Formula> (88)
C38H47N5O7S2

>  <MolWeight> (88)
749.93908

>  <Cat> (88)
S5015

>  <Name> (88)
Simeprevir (TMC435)

>  <Synonyms> (88)
TMC-435350

>  <Target> (88)
HCV Protease

>  <Form> (88)
free base

>  <CAS> (88)
923604-59-5

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

$$$$
S4978 Azathramycin.cdx
csChFnd80/01112414132D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (89)
2117

>  <Formula> (89)
C37H70N2O12

>  <MolWeight> (89)
734.9579

>  <Cat> (89)
S4978

>  <Name> (89)
Azathramycin

>  <Synonyms> (89)
Azaerythromycin A, Azaerythromycin

>  <Target> (89)
Antibiotics

>  <CAS> (89)
76801-85-9

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

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/01112414132D

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    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (90)
2119

>  <Formula> (90)
C30H50O5

>  <MolWeight> (90)
490.715

>  <Cat> (90)
S4981

>  <Name> (90)
Cyclogalegenol

>  <Synonyms> (90)
Astramembrangenin, Cyclosieversigenin

>  <Target> (90)
Telomerase

>  <CAS> (90)
78574-94-4

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

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/01112414132D

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    5.9370   12.7434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   16.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5084   14.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (91)
2134

>  <Formula> (91)
C63H91CoN13O14P

>  <MolWeight> (91)
1344.382301

>  <Cat> (91)
S4994

>  <Name> (91)
Methylcobalamin

>  <Synonyms> (91)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (91)
Vitamin

>  <Form> (91)
inner salt

>  <CAS> (91)
13422-55-4

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

$$$$
S4848 Dalbavancin.cdx
csChFnd80/01112414132D

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109107  2  0  0  0  0
110113  1  0  0  0  0
114110  1  0  0  0  0
119112  1  0  0  0  0
118120  1  0  0  0  0
126118  1  0  0  0  0
127118  1  0  0  0  0
124119  1  0  0  0  0
120121  1  0  0  0  0
121125  1  0  0  0  0
122123  1  0  0  0  0
125122  1  0  0  0  0
123124  1  0  0  0  0
 17128  2  0  0  0  0
M  END
>  <Mol_ID> (92)
2137

>  <Formula> (92)
C88H100Cl2N10O28

>  <MolWeight> (92)
1816.6918

>  <Cat> (92)
S4848

>  <Name> (92)
Dalbavancin

>  <Synonyms> (92)
Zeven, BI 397, MDL 63397

>  <Target> (92)
Antibiotics,Bacterial

>  <Form> (92)
free base

>  <CAS> (92)
171500-79-1

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

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/01112414132D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    5.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 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> (93)
2138

>  <Formula> (93)
C28H54GdN5O20

>  <MolWeight> (93)
937.99986

>  <Cat> (93)
S4852

>  <Name> (93)
Gadopentetate Dimeglumine

>  <Synonyms> (93)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (93)
Others

>  <Form> (93)
dimeglumine salt

>  <CAS> (93)
86050-77-3

>  <URL> (93)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4969 Tropine.cdx
csChFnd80/01112414132D

 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> (94)
2159

>  <Formula> (94)
C8H15NO

>  <MolWeight> (94)
141.2108

>  <Cat> (94)
S4969

>  <Name> (94)
Tropine

>  <Synonyms> (94)
Pseudotropine, 3alpha-Tropanol

>  <Target> (94)
Others

>  <Form> (94)
free base

>  <CAS> (94)
120-29-6

>  <URL> (94)
http://selleckchem.com/products/tropine.html

$$$$
S4897 Nortropine Hydrochloride.cdx
csChFnd80/01112414132D

 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> (95)
2181

>  <Formula> (95)
C7H14ClNO

>  <MolWeight> (95)
163.64516

>  <Cat> (95)
S4897

>  <Name> (95)
Nortropine Hydrochloride

>  <Synonyms> (95)
Nortropeno Hydrochloride

>  <Target> (95)
Others

>  <Form> (95)
hydrochloride

>  <CAS> (95)
14383-51-8

>  <URL> (95)
http://selleckchem.com/products/nortropine-hydrochloride.html

$$$$
S4938 Cedrol.cdx
csChFnd80/01112414132D

 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
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    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> (96)
2185

>  <Formula> (96)
C15H26O

>  <MolWeight> (96)
222.36634

>  <Cat> (96)
S4938

>  <Name> (96)
Cedrol

>  <Synonyms> (96)
N/A

>  <Target> (96)
P450 (e.g. CYP17)

>  <Form> (96)
free base

>  <CAS> (96)
77-53-2

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

$$$$
spiramycin.cdx
csChFnd80/01112414132D

 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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 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
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M  END
>  <Mol_ID> (97)
2227

>  <Formula> (97)
C43H74N2O14

>  <MolWeight> (97)
843.05266

>  <Cat> (97)
S4082

>  <Name> (97)
Spiramycin

>  <Synonyms> (97)
Formacidine

>  <Target> (97)
Antibiotics

>  <Form> (97)
free base

>  <CAS> (97)
8025-81-8

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

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/01112414132D

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103 23  1  0  0  0  0
100104  1  0  0  0  0
 96105  1  6  0  0  0
 76106  1  1  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (98)
2258

>  <Formula> (98)
C66H76Cl3N9O24

>  <MolWeight> (98)
1485.71454

>  <Cat> (98)
S2575

>  <Name> (98)
Vancomycin HCl

>  <Synonyms> (98)
N/A

>  <Target> (98)
Bacterial

>  <Form> (98)
HCl

>  <CAS> (98)
1404-93-9

>  <URL> (98)
http://selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
Plerixafor.cdx
csChFnd80/01112414132D

 36 38  0  0  0  0  0  0  0  0999 V2000
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  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
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 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
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 35  3  1  0  0  0  0
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 23  5  1  0  0  0  0
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 24  6  1  0  0  0  0
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 34  7  1  0  0  0  0
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 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
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 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
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 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (99)
2280

>  <Formula> (99)
C28H54N8

>  <MolWeight> (99)
502.78196

>  <Cat> (99)
S8030

>  <Name> (99)
Plerixafor (AMD3100)

>  <Synonyms> (99)
JM 3100, SID791

>  <Target> (99)
CXCR,HIV

>  <Form> (99)
Free Base

>  <CAS> (99)
110078-46-1

>  <URL> (99)
http://selleckchem.com/products/plerixafor.html

$$$$

csChFnd80/01112414132D

 55 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (100)
2419

>  <Formula> (100)
C25H46N14O11S

>  <MolWeight> (100)
750.78494

>  <Cat> (100)
S4234

>  <Name> (100)
Capreomycin Sulfate

>  <Synonyms> (100)
N/A

>  <Target> (100)
Antibiotics

>  <Form> (100)
Sulfate

>  <CAS> (100)
1405-37-4

>  <URL> (100)
http://selleckchem.com/products/capreomycin-sulfate.html

$$$$
Colistin sulfate.cdx
csChFnd80/01112414132D

187182  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (101)
2428

>  <Formula> (101)
C104H206N32O46S5

>  <MolWeight> (101)
2801.26024

>  <Cat> (101)
S4029

>  <Name> (101)
Colistin Sulfate

>  <Synonyms> (101)
Polymixin E Sulfate

>  <Target> (101)
Bacterial

>  <Form> (101)
Sulfate

>  <CAS> (101)
1264-72-8

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

$$$$
LM-3632.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (102)
2440

>  <Formula> (102)
C31H45F6N9O12

>  <MolWeight> (102)
849.7325192

>  <Cat> (102)
S7844

>  <Name> (102)
Cyclo(RGDyK)

>  <Synonyms> (102)
N/A

>  <Target> (102)
Integrin

>  <Form> (102)
ditrifluoroacetic acid

>  <CAS> (102)
250612-42-1

>  <URL> (102)
http://selleckchem.com/products/cyclo-rgdyk.html

$$$$
BQ-123.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (103)
2462

>  <Formula> (103)
C31H42N6O7

>  <MolWeight> (103)
610.70118

>  <Cat> (103)
S7883

>  <Name> (103)
BQ-123

>  <Synonyms> (103)
N/A

>  <Target> (103)
Endothelin Receptor

>  <Form> (103)
free base

>  <CAS> (103)
136553-81-6

>  <URL> (103)
http://selleckchem.com/products/bq-123.html

$$$$
S3871 Muscone.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (104)
2525

>  <Formula> (104)
C16H30O

>  <MolWeight> (104)
238.4088

>  <Cat> (104)
S3871

>  <Name> (104)
Muscone

>  <Synonyms> (104)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (104)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (104)
free base

>  <CAS> (104)
541-91-3

>  <URL> (104)
http://selleckchem.com/products/muscone.html

$$$$
brefeldin A.cdx
csChFnd80/01112414132D

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    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
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 12 19  1  1  0  0  0
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 15 21  1  6  0  0  0
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M  END
>  <Mol_ID> (105)
2555

>  <Formula> (105)
C16H24O4

>  <MolWeight> (105)
280.35936

>  <Cat> (105)
S7046

>  <Name> (105)
Brefeldin A

>  <Synonyms> (105)
BFA, Cyanein, Decumbin

>  <Target> (105)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (105)
free base

>  <CAS> (105)
20350-15-6

>  <URL> (105)
http://selleckchem.com/products/brefeldin-a.html

$$$$

csChFnd80/01112414132D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (106)
2594

>  <Formula> (106)
C17H32BrNO2

>  <MolWeight> (106)
362.34548

>  <Cat> (106)
S4305

>  <Name> (106)
Anisotropine Methylbromide

>  <Synonyms> (106)
N/A

>  <Target> (106)
Others

>  <Form> (106)
methylbromide

>  <CAS> (106)
80-50-2

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

$$$$
Pacritinib (SB1518).cdx
csChFnd80/01112414132D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  8  9  1  0  0  0  0
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 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
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 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> (107)
2659

>  <Formula> (107)
C28H32N4O3

>  <MolWeight> (107)
472.57868

>  <Cat> (107)
S8057

>  <Name> (107)
Pacritinib (SB1518)

>  <Synonyms> (107)
N/A

>  <Target> (107)
FLT3,JAK

>  <Form> (107)
free base

>  <CAS> (107)
937272-79-2

>  <URL> (107)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/01112414132D

 58 61  0  0  0  0  0  0  0  0999 V2000
    9.3839    3.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6154    4.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (108)
2738

>  <Formula> (108)
C43H69NO12

>  <MolWeight> (108)
792.00746

>  <Cat> (108)
S7411

>  <Name> (108)
Ascomycin (FK520)

>  <Synonyms> (108)
FR 900520, Immunomycin

>  <Target> (108)
Anti-infection

>  <Form> (108)
free base

>  <CAS> (108)
104987-12-4

>  <URL> (108)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
Micafungin sodium.cdx
csChFnd80/01112414132D

 90 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
2797

>  <Formula> (109)
C56H70N9NaO23S

>  <MolWeight> (109)
1292.25627

>  <Cat> (109)
S4287

>  <Name> (109)
Micafungin (FK 463) Sodium

>  <Synonyms> (109)
Mycamine Sodium

>  <Target> (109)
Fungal

>  <Form> (109)
Sodium Salt

>  <CAS> (109)
208538-73-2

>  <URL> (109)
http://selleckchem.com/products/micafungin-sodium.html

$$$$
Zotarolimus.cdx
csChFnd80/01112414132D

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 22 24  1  0  0  0  0
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 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (110)
2798

>  <Formula> (110)
C52H79N5O12

>  <MolWeight> (110)
966.20996

>  <Cat> (110)
S7091

>  <Name> (110)
Zotarolimus (ABT-578)

>  <Synonyms> (110)
A 179578

>  <Target> (110)
FKBP,mTOR

>  <Form> (110)
free base

>  <CAS> (110)
221877-54-9

>  <URL> (110)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
Caspofungin acetate.cdx
csChFnd80/01112414132D

 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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    9.8039   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0163   13.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   11.8271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   12.5271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4412   13.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   14.6271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6536   11.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   12.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8661   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6536   14.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666   15.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 88 90  1  0  0  0  0
M  END
>  <Mol_ID> (111)
2811

>  <Formula> (111)
C56H96N10O19

>  <MolWeight> (111)
1213.41704

>  <Cat> (111)
S3073

>  <Name> (111)
Caspofungin (MK-0991) Acetate

>  <Synonyms> (111)
L-743872

>  <Target> (111)
Fungal

>  <Form> (111)
diacetate

>  <CAS> (111)
179463-17-3

>  <URL> (111)
http://selleckchem.com/products/caspofungin-acetate.html

$$$$
Teicoplanin.cdx
csChFnd80/01112414132D

185192  0  0  0  0  0  0  0  0999 V2000
    9.7206   16.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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142143  1  0  0  0  0
143144  1  0  0  0  0
136145  1  0  0  0  0
143146  2  0  0  0  0
147148  1  0  0  0  0
147149  1  0  0  0  0
148150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
156158  2  0  0  0  0
159160  1  0  0  0  0
159161  1  0  0  0  0
160162  1  0  0  0  0
162163  1  0  0  0  0
163164  1  0  0  0  0
164165  1  0  0  0  0
165166  1  0  0  0  0
166167  1  0  0  0  0
167168  1  0  0  0  0
168169  1  0  0  0  0
160170  1  0  0  0  0
168171  2  0  0  0  0
172173  1  0  0  0  0
172174  1  0  0  0  0
173175  1  0  0  0  0
175176  1  0  0  0  0
176177  1  0  0  0  0
177178  1  0  0  0  0
178179  1  0  0  0  0
179180  1  0  0  0  0
180181  1  0  0  0  0
181182  2  0  0  0  0
181183  1  0  0  0  0
172184  1  0  0  0  0
A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (112)
2813

>  <Formula> (112)
C135H190Cl2N9O37R2

>  <MolWeight> (112)
2601.8972

>  <Cat> (112)
S1399

>  <Name> (112)
Teicoplanin

>  <Synonyms> (112)
Teichomycin,Targocid,MDL-507

>  <Target> (112)
Antibiotics,Bacterial

>  <Form> (112)
free base

>  <CAS> (112)
61036-62-2

>  <URL> (112)
http://selleckchem.com/products/Teicoplanin.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/01112414132D

 56 59  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 O   0  0  0  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
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   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    5.6000    0.0000 O   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
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 27 28  1  0  0  0  0
  6 29  2  0  0  0  0
  5 30  1  6  0  0  0
  2 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
  4 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  1  6  0  0  0
 45 56  1  6  0  0  0
M  END
>  <Mol_ID> (113)
2826

>  <Formula> (113)
C38H65NO14

>  <MolWeight> (113)
759.921

>  <Cat> (113)
S7550

>  <Name> (113)
Erythromycin Cyclocarbonate

>  <Synonyms> (113)
Davercin

>  <Target> (113)
Bacterial

>  <Form> (113)
free base

>  <CAS> (113)
55224-05-0

>  <URL> (113)
http://selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
PF-06463922.cdx
csChFnd80/01112414132D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0363    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    7.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    4.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0489    3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    8.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7055    6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4542    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3438    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 10 19  1  6  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  2  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
  2 26  2  0  0  0  0
 26  1  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
>  <Mol_ID> (114)
2869

>  <Formula> (114)
C21H19FN6O2

>  <MolWeight> (114)
406.4129632

>  <Cat> (114)
S7536

>  <Name> (114)
Lorlatinib?(PF-6463922)

>  <Synonyms> (114)
N/A

>  <Target> (114)
ALK,Apoptosis related,ROS1

>  <Form> (114)
free base

>  <CAS> (114)
1454846-35-5

>  <URL> (114)
http://selleckchem.com/products/pf-06463922.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/01112414132D

 55 59  0  0  0  0  0  0  0  0999 V2000
    6.5075    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0694    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2694    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    9.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (115)
Lomitapide Mesylate

>  <Synonyms> (115)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (115)
MTP

>  <Form> (115)
Mesylate

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

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

$$$$
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>  <Mol_ID> (116)
2934

>  <Formula> (116)
C43H59NO17

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>  <Cat> (116)
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>  <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://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/01112414132D

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>  <Mol_ID> (117)
2994

>  <Formula> (117)
C29H41F3N8O9

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>  <Cat> (117)
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>  <Name> (117)
Cilengitide?trifluoroacetate

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

>  <Target> (117)
Integrin

>  <Form> (117)
Trifluoroacetat

>  <CAS> (117)
199807-35-7

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

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/01112414132D

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A   96
n
M  END
>  <Mol_ID> (118)
3141

>  <Formula> (118)
C50H82Na2O41RS2

>  <MolWeight> (118)
1449.27102

>  <Cat> (118)
S4592

>  <Name> (118)
Captisol (SBE-¦Â-CD)

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

>  <Target> (118)
Anti-infection,Hydrotropic Agents

>  <Form> (118)
Free Base

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

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

$$$$
Polymyxin B sulphate.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (119)
3167

>  <Formula> (119)
C56H100N16O17S

>  <MolWeight> (119)
1301.5552

>  <Cat> (119)
S1395

>  <Name> (119)
Polymyxin B sulphate

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

>  <Target> (119)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (119)
sulfate

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

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

$$$$
AMD3465.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (120)
3302

>  <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://selleckchem.com/products/amd3465.html

$$$$
AUNP-12.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (121)
3362

>  <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/PD-L1

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

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

$$$$
TPX-0005.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (122)
3374

>  <Formula> (122)
C18H18FN5O2

>  <MolWeight> (122)
355.3662232

>  <Cat> (122)
S8583

>  <Name> (122)
Repotrectinib (TPX-0005)

>  <Synonyms> (122)
N/A

>  <Target> (122)
ALK,ROS1,Src,Trk receptor

>  <Form> (122)
free base

>  <CAS> (122)
1802220-02-5

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

$$$$
S5108 Tylosin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (123)
3462

>  <Formula> (123)
C46H77NO17

>  <MolWeight> (123)
916.10008

>  <Cat> (123)
S5108

>  <Name> (123)
Tylosin

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

>  <Target> (123)
Antibiotics

>  <Form> (123)
free base

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

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

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (124)
3468

>  <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://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5117 Doramectin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (125)
3503

>  <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://selleckchem.com/products/doramectin.html

$$$$
GO-203.cdx
csChFnd80/01112414132D

167165  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
3517

>  <Formula> (126)
C89H171F3N52O21S2

>  <MolWeight> (126)
2426.7710496

>  <Cat> (126)
S8674

>  <Name> (126)
GO-203

>  <Synonyms> (126)
N/A

>  <Target> (126)
Others

>  <Form> (126)
trifluoroacetate

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

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

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (127)
3549

>  <Formula> (127)
C57H93NO25

>  <MolWeight> (127)
1192.34002

>  <Cat> (127)
S5201

>  <Name> (127)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (127)
AK105039

>  <Target> (127)
Bacterial

>  <Form> (127)
tartrate

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

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

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (128)
3630

>  <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

$$$$
S4999 Avermectin B1.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (129)
3642

>  <Formula> (129)
C48H72O14

>  <MolWeight> (129)
873.07688

>  <Cat> (129)
S4999

>  <Name> (129)
Avermectin B1

>  <Synonyms> (129)
abamectin

>  <Target> (129)
Parasite

>  <CAS> (129)
71751-41-2

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

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (130)
3646

>  <Formula> (130)
C38H68N2O13S

>  <MolWeight> (130)
793.01712

>  <Cat> (130)
S5227

>  <Name> (130)
Erythromycin thiocyanate

>  <Synonyms> (130)
N/A

>  <Target> (130)
Antibiotics,Bacterial

>  <Form> (130)
thiocyanate

>  <CAS> (130)
7704-67-8

>  <URL> (130)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/01112414132D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   17.7077    9.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3070    4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586    3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 10 36  1  6  0  0  0
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 36 37  1  0  0  0  0
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  3  5  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 51  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
3675

>  <Formula> (131)
C43H65FN6O10

>  <MolWeight> (131)
845.0088032

>  <Cat> (131)
S5268

>  <Name> (131)
Solithromycin

>  <Synonyms> (131)
CEM-101, OP-1068

>  <Target> (131)
Antibiotics,Bacterial

>  <Form> (131)
free base

>  <CAS> (131)
760981-83-7

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

$$$$
S3805 Stevioside.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (132)
3742

>  <Formula> (132)
C38H60O18

>  <MolWeight> (132)
804.8722

>  <Cat> (132)
S3805

>  <Name> (132)
Stevioside

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
free base

>  <CAS> (132)
57817-89-7

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

$$$$
S5538 Tropisetron.cdx
csChFnd80/01112414132D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
3864

>  <Formula> (133)
C17H20N2O2

>  <MolWeight> (133)
284.3529

>  <Cat> (133)
S5538

>  <Name> (133)
Tropisetron

>  <Synonyms> (133)
ICS 205-930

>  <Target> (133)
5-HT Receptor,AChR

>  <Form> (133)
free base

>  <CAS> (133)
89565-68-4

>  <URL> (133)
http://selleckchem.com/products/tropisetron.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (134)
3885

>  <Formula> (134)
C46H83N2O17P

>  <MolWeight> (134)
967.128181

>  <Cat> (134)
S5573

>  <Name> (134)
Tilmicosin phosphate

>  <Synonyms> (134)
N/A

>  <Target> (134)
Antibiotics

>  <Form> (134)
phosphate

>  <CAS> (134)
137330-13-3

>  <URL> (134)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5614 (+)-Longifolene.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (135)
3902

>  <Formula> (135)
C15H24

>  <MolWeight> (135)
204.35106

>  <Cat> (135)
S5614

>  <Name> (135)
(+)-Longifolene

>  <Synonyms> (135)
N/A

>  <Target> (135)
Others

>  <Form> (135)
free base

>  <CAS> (135)
475-20-7

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

$$$$
S5247 Selamectin.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (136)
3927

>  <Formula> (136)
C43H63NO11

>  <MolWeight> (136)
769.96042

>  <Cat> (136)
S5247

>  <Name> (136)
Selamectin

>  <Synonyms> (136)
UK-124114

>  <Target> (136)
Parasite

>  <Form> (136)
free base

>  <CAS> (136)
220119-17-5

>  <URL> (136)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/01112414132D

 51 54  0  0  0  0  0  0  0  0999 V2000
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    4.9752   10.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   12.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3575   10.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    6.9507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5050    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3011    6.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    8.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9092    5.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   11.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   13.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   12.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    2.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2956    3.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2934    3.1805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1265    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    5.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1265    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    7.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2934    1.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  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  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 14 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 14  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 45  1  6  0  0  0
 34 38  1  0  0  0  0
 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (137)
3955

>  <Formula> (137)
C34H48N2O10S

>  <MolWeight> (137)
676.81732

>  <Cat> (137)
S5493

>  <Name> (137)
Atropine sulfate

>  <Synonyms> (137)
Sulfatropinol, Atropette, Tropintran

>  <Target> (137)
AChR

>  <Form> (137)
sulfate

>  <CAS> (137)
55-48-1

>  <URL> (137)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/01112414132D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.0681    9.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8559   10.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8559    7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8559   11.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4993    9.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2122   12.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360   10.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    6.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2393    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    9.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    7.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    6.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9240    4.2052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  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
  8 14  1  0  0  0  0
  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
 27 35  1  0  0  0  0
 29 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (138)
3970

>  <Formula> (138)
C41H67NO15

>  <MolWeight> (138)
813.96838

>  <Cat> (138)
S5560

>  <Name> (138)
Midecamycin

>  <Synonyms> (138)
Espinomycin A, Medecamycin A1, Platenomycin B1, Rubimycin, Turimycin P3

>  <Target> (138)
Antibiotics,Bacterial

>  <Form> (138)
free base

>  <CAS> (138)
35457-80-8

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

$$$$

csChFnd80/01112414132D

 73 74  0  0  0  0  0  0  0  0999 V2000
   12.1431   10.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4499   11.7365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9391   11.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    9.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   10.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1217   10.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7256   10.9150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204   13.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6085    9.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   11.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    9.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   11.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7350    9.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2020   11.0270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2897   10.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391    8.8147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4059   11.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2206    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   11.6057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2988    9.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    7.4988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6286   11.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1336    6.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1522    5.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0460   11.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    8.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0857    8.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2802   15.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9669    4.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
3984

>  <Formula> (139)
C45H70N12O14S2

>  <MolWeight> (139)
1067.2393

>  <Cat> (139)
P1029

>  <Name> (139)
Oxytocin (Syntocinon)

>  <Synonyms> (139)
H-Cys(1)-Tyr-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2

>  <Form> (139)
Free Base

>  <CAS> (139)
50-56-6

>  <URL> (139)
http://selleckchem.com/products/Oxytocin-Acetate(Syntocinon).html

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (140)
3988

>  <Formula> (140)
C43H67N11O12S2

>  <MolWeight> (140)
994.18858

>  <Cat> (140)
P1025

>  <Name> (140)
Atosiban Acetate

>  <Synonyms> (140)
c[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2

>  <Form> (140)
Acetate

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

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

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (141)
3990

>  <Formula> (141)
C52H74N16O15S2

>  <MolWeight> (141)
1227.37216

>  <Cat> (141)
P1034

>  <Name> (141)
Terlipressin Acetate

>  <Synonyms> (141)
Gly-Gly-Gly-Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH2(Cys4-Cys9)

>  <Target> (141)
5-alpha Reductase

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

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

$$$$
S9398 Crassicauline A.cdx
csChFnd80/01112414132D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.7798    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 15 40  1  0  0  0  0
  6  8  1  0  0  0  0
 40 41  1  0  0  0  0
  3 12  1  0  0  0  0
 22 42  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (142)
4027

>  <Formula> (142)
C35H49NO10

>  <MolWeight> (142)
643.76426

>  <Cat> (142)
S9398

>  <Name> (142)
Crassicauline A

>  <Target> (142)
Others

>  <Form> (142)
free base

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

>  <URL> (142)
https://www.selleckchem.com/products/crassicauline-a.html

$$$$
S9439 Kaurenoic acid.cdx
csChFnd80/01112414132D

 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
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    3.3221    4.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  5  1  6  0  0  0
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  8 13  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (143)
4064

>  <Formula> (143)
C20H30O2

>  <MolWeight> (143)
302.451

>  <Cat> (143)
S9439

>  <Name> (143)
Kaurenoic acid

>  <Synonyms> (143)
kaurenoate, kaur-16-en-18-oic acid

>  <Target> (143)
Immunology & Inflammation related

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

>  <URL> (143)
https://www.selleckchem.com/products/kaurenoic-acid.html

$$$$

csChFnd80/01112414132D

 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
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M  END
>  <Mol_ID> (144)
4099

>  <Formula> (144)
C17H28BrNO7

>  <MolWeight> (144)
438.31072

>  <Cat> (144)
S5873

>  <Name> (144)
Scopolamine HBr trihydrate

>  <Synonyms> (144)
N/A

>  <Target> (144)
AChR

>  <Form> (144)
HBr trihydrate

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

>  <URL> (144)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/01112414132D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
4184

>  <Formula> (145)
C23H28O11

>  <MolWeight> (145)
480.46182

>  <Cat> (145)
S9039

>  <Name> (145)
Albiflorin

>  <Synonyms> (145)
OA10410

>  <Target> (145)
5-HT Receptor

>  <Form> (145)
free base

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

>  <URL> (145)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9065 Songorine.cdx
csChFnd80/01112414132D

 31 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
4204

>  <Formula> (146)
C22H31NO3

>  <MolWeight> (146)
357.48644

>  <Cat> (146)
S9065

>  <Name> (146)
Songorine

>  <Synonyms> (146)
FS145273

>  <Target> (146)
ADC Cytotoxin,GABA Receptor

>  <Form> (146)
free base

>  <CAS> (146)
509-24-0

>  <URL> (146)
https://www.selleckchem.com/products/songorine.html

$$$$

csChFnd80/01112414132D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (147)
4238

>  <Formula> (147)
C20H28O5

>  <MolWeight> (147)
348.43332

>  <Cat> (147)
S9101

>  <Name> (147)
Ingenol

>  <Target> (147)
PKC

>  <Form> (147)
free base

>  <CAS> (147)
30220-46-3

>  <URL> (147)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9130 Rubusoside.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (148)
4261

>  <Formula> (148)
C32H50O13

>  <MolWeight> (148)
642.7316

>  <Cat> (148)
S9130

>  <Name> (148)
Rubusoside

>  <Target> (148)
Others

>  <Form> (148)
free base

>  <CAS> (148)
64849-39-4

>  <URL> (148)
https://www.selleckchem.com/products/rubusoside.html

$$$$
S9141 Berbamine.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (149)
4271

>  <Formula> (149)
C37H40N2O6

>  <MolWeight> (149)
608.7233

>  <Cat> (149)
S9141

>  <Name> (149)
Berbamine

>  <Synonyms> (149)
BA, BBM

>  <Target> (149)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (149)
free base

>  <CAS> (149)
478-61-5

>  <URL> (149)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9200 Pneumocandin B0.cdx
csChFnd80/01112414132D

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>  <MolWeight> (150)
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>  <Cat> (150)
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>  <Name> (150)
Pneumocandin B0

>  <Synonyms> (150)
L-688786

>  <Target> (150)
Fungal

>  <Form> (150)
free base

>  <CAS> (150)
135575-42-7

>  <URL> (150)
https://www.selleckchem.com/products/pneumocandin-b0.html

$$$$
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csChFnd80/01112414132D

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>  <Mol_ID> (151)
4326

>  <Formula> (151)
C24H39NO5

>  <MolWeight> (151)
421.57016

>  <Cat> (151)
S9223

>  <Name> (151)
Talatisamine

>  <Target> (151)
ADC Cytotoxin,Potassium Channel

>  <Form> (151)
free base

>  <CAS> (151)
20501-56-8

>  <URL> (151)
https://www.selleckchem.com/products/talatisamine.html

$$$$
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csChFnd80/01112414132D

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>  <Mol_ID> (152)
4331

>  <Formula> (152)
C32H50O13

>  <MolWeight> (152)
642.7316

>  <Cat> (152)
S9226

>  <Name> (152)
Steviolbioside

>  <Synonyms> (152)
CCRIS-6025

>  <Target> (152)
Bacterial

>  <Form> (152)
free base

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

>  <URL> (152)
https://www.selleckchem.com/products/steviolbioside.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (153)
4362

>  <Formula> (153)
C47H51NO14

>  <MolWeight> (153)
853.90614

>  <Cat> (153)
S9265

>  <Name> (153)
7-Epitaxol

>  <Synonyms> (153)
7-Epipaclitaxel

>  <Target> (153)
Others

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

>  <URL> (153)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (154)
4371

>  <Formula> (154)
C31H38O7

>  <MolWeight> (154)
522.62922

>  <Cat> (154)
S9279

>  <Name> (154)
Euphorbia factor L3

>  <Synonyms> (154)
5,15-Diacetyl-3-benzoyllathyrol

>  <Target> (154)
Apoptosis related

>  <Form> (154)
free base

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

>  <URL> (154)
https://www.selleckchem.com/products/euphorbia-factor-l3.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/01112414132D

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>  <Mol_ID> (155)
4385

>  <Formula> (155)
C20H22N2O2

>  <MolWeight> (155)
322.40088

>  <Cat> (155)
S9294

>  <Name> (155)
Gelsemine

>  <Target> (155)
GlyR

>  <Form> (155)
free base

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

>  <URL> (155)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9326 Scopolamine.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (156)
4408

>  <Formula> (156)
C17H21NO4

>  <MolWeight> (156)
303.35294

>  <Cat> (156)
S9326

>  <Name> (156)
Scopolamine

>  <Synonyms> (156)
Skopolamin

>  <Target> (156)
AChR

>  <Form> (156)
free base

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

>  <URL> (156)
https://www.selleckchem.com/products/scopolamine.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (157)
4409

>  <Formula> (157)
C49H66N10O10S2

>  <MolWeight> (157)
1019.23934

>  <Cat> (157)
P1017

>  <Name> (157)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (157)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (157)
Acetate

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

>  <URL> (157)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/01112414132D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
4411

>  <Formula> (158)
C20H26N2O2

>  <MolWeight> (158)
326.43264

>  <Cat> (158)
S5371

>  <Name> (158)
Ajmaline

>  <Synonyms> (158)
Cardiorythmine, Tachmalin

>  <Target> (158)
Potassium Channel

>  <Form> (158)
free base

>  <CAS> (158)
4360-12-7

>  <URL> (158)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/01112414132D

 72 73  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (159)
4426

>  <Formula> (159)
C52H97NO18S

>  <MolWeight> (159)
1056.38748

>  <Cat> (159)
S5532

>  <Name> (159)
Erythromycin estolate

>  <Synonyms> (159)
Lubomycine B

>  <Target> (159)
Bacterial

>  <Form> (159)
free base

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

>  <URL> (159)
https://www.selleckchem.com/products/erythromycin-estolate.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (160)
4435

>  <Formula> (160)
C37H46NNaO12

>  <MolWeight> (160)
719.75041

>  <Cat> (160)
S5054

>  <Name> (160)
Rifamycin sodium salt

>  <Target> (160)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

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

>  <URL> (160)
https://www.selleckchem.com/products/rifamycin-sodium-salt.html

$$$$
S9008 20-Deoxyingenol.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (161)
4498

>  <Formula> (161)
C20H28O4

>  <MolWeight> (161)
332.43392

>  <Cat> (161)
S9008

>  <Name> (161)
20-Deoxyingenol

>  <Target> (161)
Others

>  <Form> (161)
free base

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

>  <URL> (161)
https://www.selleckchem.com/products/20-deoxyingenol.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/01112414132D

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M  END
>  <Mol_ID> (162)
4567

>  <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)
4595

>  <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

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (164)
4620

>  <Formula> (164)
C40H76N2O12

>  <MolWeight> (164)
777.03764

>  <Cat> (164)
S5328

>  <Name> (164)
Gamithromycin

>  <Synonyms> (164)
ML-1709460

>  <Target> (164)
Antibiotics

>  <Form> (164)
Free Base

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

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

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (165)
4657

>  <Formula> (165)
C38H46F4N6O9S

>  <MolWeight> (165)
838.8652528

>  <Cat> (165)
S5720

>  <Name> (165)
Glecaprevir

>  <Synonyms> (165)
ABT-493

>  <Target> (165)
HCV Protease

>  <Form> (165)
Free Base

>  <CAS> (165)
1365970-03-1

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

$$$$

csChFnd80/01112414132D

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    4.8260    5.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5999    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934    4.8072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6311    3.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0255    3.4783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7928    4.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1696    5.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7646    5.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9245    7.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2994    8.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2979    7.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1934    4.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1264    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6766    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    1.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9719    1.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4215    2.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4976    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5584    4.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4525    3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5845    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9041    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  1  2  1  0  0  0  0
  4  9  1  6  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 31  1  6  0  0  0
 12 18  1  0  0  0  0
 31 32  1  0  0  0  0
 13 14  1  0  0  0  0
 21 33  1  6  0  0  0
 14 15  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 34 39  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
 26 27  2  0  0  0  0
 39 40  1  6  0  0  0
 38 41  1  1  0  0  0
 13 28  1  6  0  0  0
 41 42  1  0  0  0  0
 15 16  1  0  0  0  0
 41 43  1  0  0  0  0
 15 29  2  0  0  0  0
 36 44  1  1  0  0  0
 16 17  1  0  0  0  0
 37 45  1  6  0  0  0
 17 30  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 20  1  0  0  0  0
 12 13  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  6  0  0  0
 18 19  2  0  0  0  0
 50 53  1  1  0  0  0
 50 54  1  6  0  0  0
 49 55  1  1  0  0  0
 27 19  1  0  0  0  0
 48 56  1  6  0  0  0
 22 57  1  6  0  0  0
 24 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2  3  1  0  0  0  0
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  1 61  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
4671

>  <Formula> (166)
C43H74N2O14

>  <MolWeight> (166)
843.05266

>  <Cat> (166)
S5744

>  <Name> (166)
Spiramycin I

>  <Synonyms> (166)
Foromacidin A

>  <Target> (166)
Antibiotics

>  <Form> (166)
Free Base

>  <CAS> (166)
24916-50-5

>  <URL> (166)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/01112414132D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
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  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (167)
4804

>  <Formula> (167)
C17H24BrNO4

>  <MolWeight> (167)
386.28076

>  <Cat> (167)
S9560

>  <Name> (167)
Anisodamine Hydrobromide

>  <Synonyms> (167)
6-Hydroxyhyoscyamine

>  <Target> (167)
AChR,Adrenergic Receptor,Anti-infection,Immunology & Inflammation related

>  <Form> (167)
Hydrobromide

>  <CAS> (167)
55449-49-5

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

$$$$

csChFnd80/01112414132D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (168)
4810

>  <Formula> (168)
C8H13NO

>  <MolWeight> (168)
139.19492

>  <Cat> (168)
S5687

>  <Name> (168)
Tropinone

>  <Synonyms> (168)
3-Tropinone

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
532-24-1

>  <URL> (168)
https://www.selleckchem.com/products/tropinone.html

$$$$

csChFnd80/01112414132D

101103  0  0  0  0  0  0  0  0999 V2000
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   30.4179    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   32.8512    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   21.8169    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8169    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  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
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
 13 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 52  1  6  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 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 27 74  1  0  0  0  0
 73 75  2  0  0  0  0
 74 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 77  1  0  0  0  0
 67 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 70 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 88  2  0  0  0  0
 21 93  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 25 97  1  1  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
 98100  1  0  0  0  0
M  END
>  <Mol_ID> (169)
5098

>  <Formula> (169)
C66H101N17O16SZn

>  <MolWeight> (169)
1486.06744

>  <Cat> (169)
S1791

>  <Name> (169)
Bacitracin Zinc

>  <Synonyms> (169)
Zinc Bacitracin

>  <Target> (169)
Antibiotics,Bacterial

>  <Form> (169)
Free Base

>  <CAS> (169)
1405-89-6

>  <URL> (169)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/01112414132D

 26 30  0  0  0  0  0  0  0  0999 V2000
    8.5385    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002    2.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3146    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5385    2.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6619    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6619    2.7813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8764    2.0858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4290    2.0858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1002    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5292    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    1.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    0.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    5.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    3.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  1  0  0  0
  4 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  6  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  0  0  0  0
 13 25  1  6  0  0  0
 14 15  1  0  0  0  0
 15 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (170)
5109

>  <Formula> (170)
C19H22O5

>  <MolWeight> (170)
330.37498

>  <Cat> (170)
S9333

>  <Name> (170)
Gibberellins A4/A7

>  <Synonyms> (170)
Gibberellin A4&A7

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
8030-53-3

>  <URL> (170)
https://www.selleckchem.com/products/gibberellin-a4-a7.html

$$$$

csChFnd80/01112414132D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (171)
5116

>  <Formula> (171)
C38H42N2O6

>  <MolWeight> (171)
622.74988

>  <Cat> (171)
S2403

>  <Name> (171)
Tetrandrine (NSC-77037)

>  <Synonyms> (171)
Fanchinine, d-Tetrandrine

>  <Target> (171)
Calcium Channel

>  <Form> (171)
Free Base

>  <CAS> (171)
518-34-3

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

$$$$

csChFnd80/01112414132D

 52 55  0  0  0  0  0  0  0  0999 V2000
   13.9311    4.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1436    3.3459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3560    4.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9311    5.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    4.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3550    3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3560    5.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5732    3.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1496    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    3.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0138    1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436    6.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5732    1.9757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9945    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    5.4498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1787    7.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (172)
5170

>  <Formula> (172)
C41H71N3O8

>  <MolWeight> (172)
734.01774

>  <Cat> (172)
S6423

>  <Name> (172)
Tildipirosin

>  <Synonyms> (172)
N/A

>  <Target> (172)
Antibiotics

>  <Form> (172)
Free Base

>  <CAS> (172)
328898-40-4

>  <URL> (172)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (173)
5188

>  <Formula> (173)
C34H31CuN4Na3O6

>  <MolWeight> (173)
724.14845

>  <Cat> (173)
S6445

>  <Name> (173)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (173)
N/A

>  <Target> (173)
Others

>  <Form> (173)
sodium copper salt

>  <CAS> (173)
11006-34-1

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

$$$$

csChFnd80/01112414132D

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M  END
>  <Mol_ID> (174)
5201

>  <Formula> (174)
C72H104Na8O48S8

>  <MolWeight> (174)
2178.00552

>  <Cat> (174)
S6460

>  <Name> (174)
Sugammadex (sodium)

>  <Synonyms> (174)
ORG-25969

>  <Target> (174)
Others

>  <Form> (174)
sodium

>  <CAS> (174)
343306-79-6

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

$$$$

csChFnd80/01112414132D

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 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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (175)
6573

>  <Formula> (175)
C42H69NO15

>  <MolWeight> (175)
827.99496

>  <Cat> (175)
S4421

>  <Name> (175)
Josamycin

>  <Synonyms> (175)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (175)
Antibiotics

>  <Form> (175)
Free Base

>  <CAS> (175)
16846-24-5

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

$$$$

csChFnd80/01112414132D

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   10.4900    6.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4900    7.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.7223    8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    6.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    4.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028    4.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    3.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  6  0  0  0
 21 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 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> (176)
6896

>  <Formula> (176)
C32H43ClN2O9

>  <MolWeight> (176)
635.14482

>  <Cat> (176)
S2447

>  <Name> (176)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (176)
Antibiotic C 15003P3

>  <Target> (176)
ADC Cytotoxin,Microtubule Associated

>  <Form> (176)
Free Base

>  <CAS> (176)
66584-72-3

>  <URL> (176)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/01112414132D

 45 51  0  0  0  0  0  0  0  0999 V2000
    5.2082    3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848    7.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    6.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9092    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1198    7.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360    4.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0972    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4829    1.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5582    4.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    5.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8831    6.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2356    5.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6990    3.6204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6990    5.8091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1720    4.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5582    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366    4.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9366    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19  1  1  6  0  0  0
  1 33  1  0  0  0  0
 20  2  1  1  0  0  0
  2 34  1  0  0  0  0
 22  3  1  1  0  0  0
  3 35  1  0  0  0  0
 25  4  1  1  0  0  0
  4 36  1  0  0  0  0
 24  5  1  6  0  0  0
 26  6  1  1  0  0  0
 29  7  1  6  0  0  0
  7 37  1  0  0  0  0
 28  8  1  1  0  0  0
  9 31  1  0  0  0  0
  9 39  1  0  0  0  0
 10 33  2  0  0  0  0
 11 36  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  6  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 18  1  0  0  0  0
 15 23  1  1  0  0  0
 17 16  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 33 38  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (177)
7033

>  <Formula> (177)
C33H45NO11

>  <MolWeight> (177)
631.7105

>  <Cat> (177)
S3236

>  <Name> (177)
Mesaconitine

>  <Synonyms> (177)
N/A

>  <Target> (177)
Apoptosis related,Calcium Channel,TNF-alpha

>  <Form> (177)
free base

>  <CAS> (177)
2752-64-9

>  <URL> (177)
http://www.selleckchem.com/products/mesaconitine.html

$$$$

csChFnd80/01112414132D

 49 55  0  0  0  0  0  0  0  0999 V2000
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    3.6331    7.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  1  6  0  0  0
 14 22  1  0  0  0  0
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 15 24  1  6  0  0  0
 24 25  1  0  0  0  0
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 15 28  1  0  0  0  0
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 29 17  1  0  0  0  0
 16 30  1  0  0  0  0
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 32 31  1  0  0  0  0
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 18 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 21 40  1  1  0  0  0
 40 41  1  0  0  0  0
 22 42  1  6  0  0  0
 42 43  1  0  0  0  0
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 17 47  1  6  0  0  0
 23 48  1  1  0  0  0
 28 49  1  1  0  0  0
M  END
>  <Mol_ID> (178)
7034

>  <Formula> (178)
C34H47NO10

>  <MolWeight> (178)
629.73768

>  <Cat> (178)
S3237

>  <Name> (178)
Deoxyaconitine

>  <Synonyms> (178)
N/A

>  <Target> (178)
Others

>  <Form> (178)
free base

>  <CAS> (178)
3175-95-9

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

$$$$

csChFnd80/01112414132D

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 46 25  1  0  0  0  0
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M  END
>  <Mol_ID> (179)
7050

>  <Formula> (179)
C38H60O18

>  <MolWeight> (179)
804.8722

>  <Cat> (179)
S3257

>  <Name> (179)
Rebaudioside B

>  <Synonyms> (179)
Reb B

>  <Target> (179)
Others

>  <Form> (179)
free base

>  <CAS> (179)
58543-17-2

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

$$$$

csChFnd80/01112414132D

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 34 35  1  0  0  0  0
 35 20  1  0  0  0  0
 30 36  2  0  0  0  0
 28 37  1  0  0  0  0
 37 22  1  0  0  0  0
 27 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
 28 41  1  6  0  0  0
 38 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 39  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 54 55  1  6  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 34 62  1  6  0  0  0
 62 63  1  0  0  0  0
 51 64  1  1  0  0  0
 64 65  1  0  0  0  0
 58 66  1  1  0  0  0
 66 67  1  0  0  0  0
 31 68  1  1  0  0  0
 33 69  1  1  0  0  0
 39 70  1  1  0  0  0
 45 71  1  1  0  0  0
 53 72  1  1  0  0  0
 18 73  1  6  0  0  0
 32 74  1  6  0  0  0
 38 75  1  6  0  0  0
 27 76  1  1  0  0  0
 52 77  1  6  0  0  0
 59 78  1  6  0  0  0
 61 79  1  6  0  0  0
 60 80  1  1  0  0  0
M  END
>  <Mol_ID> (180)
7051

>  <Formula> (180)
C50H80O28

>  <MolWeight> (180)
1129.1534

>  <Cat> (180)
S3259

>  <Name> (180)
Rebaudioside D

>  <Synonyms> (180)
Reb D

>  <Target> (180)
Others

>  <Form> (180)
free base

>  <CAS> (180)
63279-13-0

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

$$$$

csChFnd80/01112414132D

 53 55  0  0  0  0  0  0  0  0999 V2000
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 21 28  1  6  0  0  0
 20 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 21  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 30 36  1  1  0  0  0
 35 36  1  1  0  0  0
 30 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 38 40  2  0  0  0  0
 35 41  1  1  0  0  0
 29 42  1  6  0  0  0
 10 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (181)
7056

>  <Formula> (181)
C30H44K2O16S2

>  <MolWeight> (181)
802.98736

>  <Cat> (181)
S3264

>  <Name> (181)
Atractyloside potassium salt

>  <Synonyms> (181)
ATR potassium salt

>  <Target> (181)
Chloride Channel,Mitochondrial Metabolism

>  <Form> (181)
potassium

>  <CAS> (181)
102130-43-8

>  <URL> (181)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/01112414132D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1530    4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656    6.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7770    7.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4745    8.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.5803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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  6  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 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  2  0  0  0  0
  5 21  1  6  0  0  0
 13 22  1  6  0  0  0
  3 23  1  1  0  0  0
  4 24  1  1  0  0  0
 10 25  1  1  0  0  0
M  END
>  <Mol_ID> (182)
7062

>  <Formula> (182)
C20H30O3

>  <MolWeight> (182)
318.4504

>  <Cat> (182)
S3272

>  <Name> (182)
Steviol (Hydroxydehydrostevic acid)

>  <Synonyms> (182)
Hydroxy Dehydrostevic Acid, NSC 226902

>  <Target> (182)
Aquaporin,CFTR

>  <Form> (182)
free base

>  <CAS> (182)
471-80-7

>  <URL> (182)
http://www.selleckchem.com/products/steviol-hydroxydehydrostevic-acid-.html

$$$$

csChFnd80/01112414132D

 91100  0  0  0  0  0  0  0  0999 V2000
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   11.2702   14.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9702   15.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702   16.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1726   17.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775   17.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   18.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9654   17.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3654   17.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2678   21.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4581   21.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8726   21.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1581   20.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5581   20.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2581   21.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5581   22.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1581   22.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1726   22.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7726   22.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0726   21.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7726   20.1095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1726   20.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6799   18.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2556   18.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6508   18.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3827   12.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   15.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179   16.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2581   23.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   23.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   21.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   13.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   18.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6532   21.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4605   23.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   23.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 24 19  1  0  0  0  0
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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 34  1  0  0  0  0
 34 28  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 28  1  0  0  0  0
 31 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
 32 40  1  6  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 38  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 50 54  1  1  0  0  0
 54 55  1  0  0  0  0
 52 56  1  1  0  0  0
 53 57  1  6  0  0  0
 58 56  1  1  0  0  0
 59 57  1  6  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 58  1  0  0  0  0
 59 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 59  1  0  0  0  0
 68 70  1  6  0  0  0
 70 71  1  0  0  0  0
 61 72  1  1  0  0  0
 72 73  1  0  0  0  0
  3 74  1  1  0  0  0
 20 75  1  1  0  0  0
 22 76  1  1  0  0  0
 31 77  1  1  0  0  0
 38 78  1  1  0  0  0
 44 79  1  1  0  0  0
 63 80  1  1  0  0  0
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 51 88  1  6  0  0  0
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M  END
>  <Mol_ID> (183)
7071

>  <Formula> (183)
C56H90O33

>  <MolWeight> (183)
1291.294

>  <Cat> (183)
S3282

>  <Name> (183)
Rebaudioside M

>  <Synonyms> (183)
N/A

>  <Target> (183)
Others

>  <Form> (183)
free base

>  <CAS> (183)
1220616-44-3

>  <URL> (183)
http://www.selleckchem.com/products/rebaudioside-m.html

$$$$

csChFnd80/01112414132D

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    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
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
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  3 13  1  0  0  0  0
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 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (184)
7089

>  <Formula> (184)
C15H22O

>  <MolWeight> (184)
218.33458

>  <Cat> (184)
S3303

>  <Name> (184)
Cyperotundone

>  <Synonyms> (184)
CYT

>  <Target> (184)
Others

>  <Form> (184)
free base

>  <CAS> (184)
3466-15-7

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

$$$$
