# compounds

name: 623
definition_checksum: 3830628d4418754ec6c8f4f60204c27d
format: sdf
definition:
623
  Mrv0541 02231214492D          

 30 33  0  0  0  0            999 V2000
    5.9361   -3.5410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328   -1.1584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -2.5840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -1.4561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00623

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
InChIKey=PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91856262387888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
437.174867774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26F3N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
437.522

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118537455

> <JCHEM_PKA_STRONGEST_BASIC>
8.211427951218774

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.26760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluphenazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00623

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluphenazine

> <SYNONYMS>
Flufenazina; Fluorfenazine; Fluorophenazine; Fluorphenazine; Fluphenazin; Fluphénazine; Fluphenazinum; Triflumethazine

> <BRANDS>
Anatensol; Dapotum D; Fludecasin; Fludecate; Flumezin; Funazine; Lyogen; Lyogen Depot; Lyogen Retard; Metoten; Modecate; Moditen; Moditen Depo; Permitil; Prolixin

> <SALTS>
Fluphenazine decanoate; Fluphenazine dihydrochloride; Fluphenazine enanthate

$$$$


name: 624
definition_checksum: 456b993deccbf1d5a58c51196c39f7ba
format: sdf
definition:
624
  Mrv0541 02231214492D          

 24 27  0  0  1  0            999 V2000
    7.1353    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0985    0.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6697   -0.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9191   -0.5356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3842    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00624

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02027513984652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08686012168563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.42979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00624

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Testosterone

> <SYNONYMS>
17beta-hydroxy-4-androsten-3-one; 17beta-Hydroxy-4-androsten-3-one; 4-androsten-17β-ol-3-one; Depo-Testadiol; Mertestate; Synandrol F; Testosteron; Testosterona; Testostérone; Testosteronum; Testoxyl; Testryl; Virosterone

> <BRANDS>
Andriol; Androderm; Androgel; Andronate 100; Andronate 200; Andropatch; Andropository 200; Andryl 200; Aveed; Axiron; Bio-T-Gel; Delatestryl; Depo-Testosterone; FORTESTA; Intrinsa; Livensa; Nebido; Striant; Sustanon; Testamone 100; Testaqua IM; Testim; Testoderm; Testoderm TTS; Testogel; Testolin; Testopatch; Testopel; Testopel Pellets; Testrin-P.A; Testro AQ; Virormone

> <SALTS>
Testosterone Enanthate; Testosterone Heptanoate; Testosterone Propionate; Testosterone Undecanoate

$$$$


name: 625
definition_checksum: 50d8896ae5f172b546ad68b1036199a0
format: sdf
definition:
625
  Mrv0541 02231214492D          

 21 23  0  0  1  0            999 V2000
    5.9914    0.3836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.0255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9041   -1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  3  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00625

> <SMILES>
FC(F)(F)[C@]1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.811455689844223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.027390859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9ClF3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.456526315666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
315.675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523443377040433

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4900395586410093

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.34230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
efavirenz

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00625

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Efavirenz

> <SYNONYMS>
Efavirenz; Éfavirenz; Efavirenzum

> <BRANDS>
E.F; Efavir; Efavirenz; Efcure; Efferven; Estiva; Evirenz; Stocrin; Sustiva; Viranz

$$$$


definition_checksum: bd07a6651c22060398cd9f1a59d25528
format: sdf
definition:
 
  Mrv0541 02231214492D          
 
100103  0  0  1  0            999 V2000
   14.4329  -12.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579  -12.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5054  -11.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8454  -11.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1854  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7416  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9492  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6505  -11.3247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3518  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7955  -11.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4968  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2393  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9406  -11.3247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6419  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3844  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0857  -11.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7869  -11.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4881  -11.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2307  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9319  -11.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6332  -11.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4842  -10.4996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1854  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7829   -9.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2067  -10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3518  -12.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968  -10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6419  -12.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7869  -10.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9319  -12.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680  -10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2692   -9.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9705  -10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2692   -8.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7955  -12.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -12.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0943  -13.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3518  -14.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7955  -14.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9406  -10.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2393  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6419  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2393   -9.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0857  -12.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2307  -10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3345  -11.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3345  -12.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6332  -13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0770  -13.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0770  -14.5010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3345  -14.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3345  -15.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6332  -14.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6332  -16.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.9319  -15.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1894  -16.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9319  -14.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4750  -15.7385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7605  -16.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0460  -15.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7605  -16.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3712  -12.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9451  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9451   -9.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2307   -8.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0490  -11.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.7535  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0490  -10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7635  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7915  -14.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5060  -14.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315  -14.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460  -14.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9461  -13.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2206  -13.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5061  -13.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6332  -16.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3477  -17.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4338  -18.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2393  -18.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6511  -17.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1000  -17.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3315  -16.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6170  -15.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6170  -14.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9025  -16.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3315  -16.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6170  -17.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6170  -18.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9025  -16.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3712  -13.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4750  -14.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6566  -14.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7605  -14.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0460  -14.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7605  -13.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  2  0  0  0  0
 11 30  2  0  0  0  0
 14 31  2  0  0  0  0
 17 32  2  0  0  0  0
 20 33  2  0  0  0  0
 23 34  2  0  0  0  0
 10 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 13 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 16 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  6  0  0  0
 45 47  1  0  0  0  0
 19 48  1  6  0  0  0
 22 49  1  6  0  0  0
 50 24  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 48 66  1  0  0  0  0
 49 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 50 70  1  0  0  0  0
 70 71  1  6  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 54 74  1  6  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  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
 75 80  1  0  0  0  0
 58 81  1  1  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 82 86  2  0  0  0  0
 64 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  2  0  0  0  0
 87 91  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92 94  1  0  0  0  0
 66 95  1  0  0  0  0
 62 96  1  1  0  0  0
 95 97  1  0  0  0  0
 89 97  1  0  0  0  0
 96 98  1  0  0  0  0
 98 99  2  0  0  0  0
 98100  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00626

> <SMILES>
CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1

> <INCHI_KEY>
InChIKey=CLKOFPXJLQSYAH-ABRJDSQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
147.14847372555454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1421.748941023

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H103N17O16S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.83751987876902

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
1422.693

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8138918645352446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190400113632475

> <JCHEM_PKA_STRONGEST_BASIC>
9.628972696215001

> <JCHEM_POLAR_SURFACE_AREA>
530.8699999999998

> <JCHEM_REFRACTIVITY>
363.1393000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00626

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bacitracin

> <BRANDS>
Baciguent; Baciim

$$$$


name: 627
definition_checksum: 3c58bf890c38c8cc17c62c1da0e43d28
format: sdf
definition:
627
  Mrv0541 02231214492D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00627

> <SMILES>
OC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

> <INCHI_KEY>
InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.303434426527122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
123.1094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00627

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Niacin

> <SYNONYMS>
3-carboxypyridine; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylic acid; Acide Nicotinique; Acidum Nicotinicum; M-Pyridinecarboxylic Acid; Nicotinic Acid; pyridine-β-carboxylic acid; Vitamin B3; β-pyridinecarboxylic acid

> <BRANDS>
Niacor; Niaspan

$$$$


name: 628
definition_checksum: c107a071615a82511f8bd8cee8ccd532
format: sdf
definition:
628
  Mrv0541 02231214492D          

 22 24  0  0  1  0            999 V2000
    2.5467   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00628

> <SMILES>
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

> <INCHI_KEY>
InChIKey=XDDJGVMJFWAHJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.625736988123027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.045819935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.206338529999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
314.723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.233953140202436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3205174094454324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6426618306823179

> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999

> <JCHEM_REFRACTIVITY>
82.67610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clorazepate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00628

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clorazepate

> <SYNONYMS>
Clorazepic acid

> <BRANDS>
Anksen; Calner; Cloranxen; Clorazepatum; Clozene; Dipot; Flulium; Gen-xene; Justum; Manotran; Medipax; Mendon; Polizep; Tencilan; Trancap; Transene; Tranxen; Tranxène; Tranxene; Tranxene T-Tab; Tranxilene; Tranxilium; Zetran-5

> <SALTS>
Clorazepate dipotassium

$$$$


name: 629
definition_checksum: 4451e2b16d573bcbab1f09900bd3ff4f
format: sdf
definition:
629
  Mrv0541 02231214492D          

 14 14  0  0  0  0            999 V2000
    4.5079   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  3  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00629

> <SMILES>
NC(N)=NN=CC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+

> <INCHI_KEY>
InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.575963429526524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
230.01260169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.713098971

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
231.082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.817426366130537

> <JCHEM_POLAR_SURFACE_AREA>
76.75999999999999

> <JCHEM_REFRACTIVITY>
58.15260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2,6-dichlorophenyl)methylidene]amino}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00629

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanabenz

> <SYNONYMS>
Guanabenz; Guanabenzo; Guanabenzum

> <BRANDS>
Lisapres; Rexitene; Wytens; Wytensin

> <SALTS>
Guanabenz Acetate

$$$$


name: 630
definition_checksum: b742cec9c7ee68df437307f19768e3ed
format: sdf
definition:
630
  Mrv0541 02231214502D          

 14 13  0  0  0  0            999 V2000
    4.2365   -0.4851    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3101    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00630

> <SMILES>
NCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

> <INCHI_KEY>
InChIKey=OGSPWJRAVKPPFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.397350940053858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
249.016724799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H13NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.190998026971535

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
249.096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.453334585346659

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.690481352011787

> <JCHEM_PKA_STRONGEST_BASIC>
9.910686092584644

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
47.3738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-hydroxy-1-phosphonobutylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00630

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alendronate

> <SYNONYMS>
Acide Alendronique; Acido Alendronico; Acidum Alendronicum; Alendronic acid

> <BRANDS>
Alenotop; Alned; Arendal; Beenos; Berlex; Binosto; Denfos; Densidron; Dronat; Durost; Fixopan; Forosa; Fosagen; Fosalen; Fosamax; Fosmin; Fostolin; Fosval; Huesobone; Lendrate; Oseolen; Ostemax

> <SALTS>
Alendronate Sodium

$$$$


name: 631
definition_checksum: 750278e4839f64c5a4c46decf62a0f8d
format: sdf
definition:
631
  Mrv0541 02231214502D          

 21 23  0  0  1  0            999 V2000
    1.6500   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.1650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    1.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6155    0.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8328    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
 12  4  1  1  0  0  0
  5 15  1  0  0  0  0
 11  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  1  0  0  0
 14 15  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00631

> <SMILES>
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1

> <INCHI_KEY>
InChIKey=WDDPHFBMKLOVOX-AYQXTPAHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.059717011373582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.053445155

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11ClFN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.2913217523333334

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
303.677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.689345889526102

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70944944602887

> <JCHEM_PKA_STRONGEST_BASIC>
1.3036232523416418

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
67.00210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofarabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00631

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Clofarabine

> <SYNONYMS>
Clofarabin; Clofarabina; Clofarabine; Clofarabinum; Clofarex; Clolar

> <BRANDS>
Clofazic; Clolar; Evoltra

$$$$


name: 632
definition_checksum: 746a46502f9d8c849195749cd2ece2cf
format: sdf
definition:
632
  Mrv0541 02231214502D          

 23 22  0  0  0  0            999 V2000
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8091    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5236   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00632

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <INCHI_KEY>
InChIKey=NOPFSRXAKWQILS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27119292282985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.354866094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H46O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosan-1-ol

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
8.807557916

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MASS>
326.6

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.95289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00632

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Docosanol

> <SYNONYMS>
Behenic alcohol; Behenyl alcohol; Docosan-1-ol; Docosanol; Docosyl alcohol

> <BRANDS>
Abreva; Blistex; Erazaban; Healip; Lafrost

$$$$


definition_checksum: b3d7a47629e3ee94c303ba2a9843524d
format: sdf
definition:
  Mrv0541 04191212132D          

 15 16  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  1  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  6  1  1  0  0  0
  3  5  1  0  0  0  0
  5  7  2  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00633

> <SMILES>
C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=CUHVIMMYOGQXCV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.316122776005628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
200.131348522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.390314838666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
200.2795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088405723755134

> <JCHEM_PKA_STRONGEST_BASIC>
6.544347475468593

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
62.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexmedetomidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00633

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dexmedetomidine

> <SYNONYMS>
(+)-medetomidine; (S)-medetomidine; Dexmedetomidin; Dexmedetomidina; Dexmédétomidine; Dexmedetomidinum

> <BRANDS>
Dexdor; Dexem; Precedex

> <SALTS>
Dexmedetomidine Hydrochloride

$$$$


name: 634
definition_checksum: 377c0147911e06440d38dcd97e4a8113
format: sdf
definition:
634
  Mrv0541 02231214502D          

 14 14  0  0  0  0            999 V2000
    2.4751    0.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00634

> <SMILES>
CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=SKIVFJLNDNKQPD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.491204809580424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.041212886

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-aminobenzene)sulfonyl]acetamide

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.2610410626666669

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
214.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.299983698566216

> <JCHEM_PKA_STRONGEST_BASIC>
2.1375402711797

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
52.482200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobenzenesulfonyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00634

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfacetamide

> <SYNONYMS>
Sulfacetamid; Sulfacetamida; Sulfacétamide; Sulfacetamidum

> <BRANDS>
Acetopt; Albucid; Anginamide; Antebor; Apisulfa; Blef-10; Bleph; BLEPH-10; Cetamide; Cetazin; Klaron; Oftasul; Optal; Ovace; Riacetamid; Sulfacil; Sulphacalyre; Unisulf

> <SALTS>
Sulfacetamide sodium

$$$$


name: 635
definition_checksum: 894e74e7751de2bf4d88fb9393a97b86
format: sdf
definition:
635
  Mrv0541 02231214502D          

 29 32  0  0  1  0            999 V2000
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.0051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  1  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  6  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00635

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16717892160918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6585041779999985

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
358.4281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90447589851783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57619881791117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.32998911888836

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.56809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00635

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prednisone

> <SYNONYMS>
1,2-Dehydrocortisone; Dehydrocortisone; Prednisona; Prednisonum

> <BRANDS>
Delta-Cortef; Meticorten; Orasone; Rayos 

$$$$


name: 636
definition_checksum: d1ce4232f7e594020d62f2c1c3aa045e
format: sdf
definition:
636
  Mrv0541 02231214502D          

 16 16  0  0  0  0            999 V2000
    2.3645   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00636

> <SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.695844338296073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.070972053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.401834674

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
242.699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917404908685935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
62.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofibrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00636

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clofibrate

> <SYNONYMS>
2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester; 2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester; alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester; alpha-p-Chlorophenoxyisobutyryl ethyl ester; Clofibrato; Clofibratum; EPIB; Ethyl chlorophenoxyisobutyrate; Ethyl clofibrate

> <BRANDS>
Alufibrate; Atromid-S; Binograc; Clobrate; Clofibrate; Hisunsero; Koliva; Myanlin

$$$$


name: 637
definition_checksum: dc866b79acf40671fd92d51d6a47eca4
format: sdf
definition:
637
  Mrv0541 02231214502D          

 34 38  0  0  0  0            999 V2000
    1.9121    4.8101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -4.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00637

> <SMILES>
COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)

> <INCHI_KEY>
InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07564222487272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
458.248189839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31FN4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.389652434333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
458.5703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.750819752026988

> <JCHEM_POLAR_SURFACE_AREA>
42.32

> <JCHEM_REFRACTIVITY>
135.64320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
astemizole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00637

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Astemizole

> <SYNONYMS>
Astemizol; Astemizol; Astémizole; Astemizolum

> <BRANDS>
Acemiz; Alerkin; Astesen; Hismanal; Histalong; Lergibrumizol; Stemiz

$$$$


name: 638
definition_checksum: f0f7e7535a16126fd32d4a2414655b9f
format: sdf
definition:
638
  Mrv0541 02231214502D          

419456  0  0  1  0            999 V2000
    8.4235    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6343   -1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3845    1.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    3.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511   -5.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    5.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    7.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4005   -6.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850    9.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9173   -8.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   10.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2668  -10.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6352   12.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7836  -12.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1331  -13.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4243   14.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499  -15.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   16.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994  -17.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858    0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546    3.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355   -3.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9771   -5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    6.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   18.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629   -6.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9931    8.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8433   -9.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   10.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4291  -10.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   12.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096  -12.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   13.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954  -13.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935   15.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759  -16.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162  -19.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   16.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   19.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8387  -15.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   17.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421  -19.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8656  -20.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247   21.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   19.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7050  -19.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3824  -22.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0870   21.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855  -21.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   23.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   23.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5712  -22.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7319  -24.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   25.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737   26.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517  -25.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2487  -25.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   27.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   26.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4375  -26.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5981  -27.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   28.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -2.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00638

> <SMILES>
OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(OC[C@@]8(OC[C@@]9(OC[C@@]%10(OC[C@@]%11(OC[C@@]%12(OC[C@@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@@]%17(OC[C@@]%18(OC[C@@]%19(OC[C@@]%20(OC[C@@]%21(OC[C@@]%22(OC[C@@]%23(OC[C@@]%24(OC[C@@]%25(OC[C@@]%26(OC[C@@]%27(OC[C@@]%28(OC[C@@]%29(OC[C@@]%30(OC[C@@]%31(OC[C@@]%32(OC[C@@]%33(OC[C@@]%34(OC[C@@]%35(OC[C@@]%36(OC[C@@]%37(O[C@H]%38O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%38O)O[C@H](CO)[C@@H](O)[C@@H]%37O)O[C@H](CO)[C@@H](O)[C@@H]%36O)O[C@H](CO)[C@@H](O)[C@@H]%35O)O[C@H](CO)[C@@H](O)[C@@H]%34O)O[C@H](CO)[C@@H](O)[C@@H]%33O)O[C@H](CO)[C@@H](O)[C@@H]%32O)O[C@H](CO)[C@@H](O)[C@@H]%31O)O[C@H](CO)[C@@H](O)[C@@H]%30O)O[C@H](CO)[C@@H](O)[C@@H]%29O)O[C@H](CO)[C@@H](O)[C@@H]%28O)O[C@H](CO)[C@@H](O)[C@@H]%27O)O[C@H](CO)[C@@H](O)[C@@H]%26O)O[C@H](CO)[C@@H](O)[C@@H]%25O)O[C@H](CO)[C@@H](O)[C@@H]%24O)O[C@H](CO)[C@@H](O)[C@@H]%23O)O[C@H](CO)[C@@H](O)[C@@H]%22O)O[C@H](CO)[C@@H](O)[C@@H]%21O)O[C@H](CO)[C@@H](O)[C@@H]%20O)O[C@H](CO)[C@@H](O)[C@@H]%19O)O[C@H](CO)[C@@H](O)[C@@H]%18O)O[C@H](CO)[C@@H](O)[C@@H]%17O)O[C@H](CO)[C@@H](O)[C@@H]%16O)O[C@H](CO)[C@@H](O)[C@@H]%15O)O[C@H](CO)[C@@H](O)[C@@H]%14O)O[C@H](CO)[C@@H](O)[C@@H]%13O)O[C@H](CO)[C@@H](O)[C@@H]%12O)O[C@H](CO)[C@@H](O)[C@@H]%11O)O[C@H](CO)[C@@H](O)[C@@H]%10O)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C228H382O191/c229-1-76-114(268)152(306)153(307)191(381-76)419-228(190(344)151(305)113(38-266)418-228)75-380-227(189(343)150(304)112(37-265)417-227)74-379-226(188(342)149(303)111(36-264)416-226)73-378-225(187(341)148(302)110(35-263)415-225)72-377-224(186(340)147(301)109(34-262)414-224)71-376-223(185(339)146(300)108(33-261)413-223)70-375-222(184(338)145(299)107(32-260)412-222)69-374-221(183(337)144(298)106(31-259)411-221)68-373-220(182(336)143(297)105(30-258)410-220)67-372-219(181(335)142(296)104(29-257)409-219)66-371-218(180(334)141(295)103(28-256)408-218)65-370-217(179(333)140(294)102(27-255)407-217)64-369-216(178(332)139(293)101(26-254)406-216)63-368-215(177(331)138(292)100(25-253)405-215)62-367-214(176(330)137(291)99(24-252)404-214)61-366-213(175(329)136(290)98(23-251)403-213)60-365-212(174(328)135(289)97(22-250)402-212)59-364-211(173(327)134(288)96(21-249)401-211)58-363-210(172(326)133(287)95(20-248)400-210)57-362-209(171(325)132(286)94(19-247)399-209)56-361-208(170(324)131(285)93(18-246)398-208)55-360-207(169(323)130(284)92(17-245)397-207)54-359-206(168(322)129(283)91(16-244)396-206)53-358-205(167(321)128(282)90(15-243)395-205)52-357-204(166(320)127(281)89(14-242)394-204)51-356-203(165(319)126(280)88(13-241)393-203)50-355-202(164(318)125(279)87(12-240)392-202)49-354-201(163(317)124(278)86(11-239)391-201)48-353-200(162(316)123(277)85(10-238)390-200)47-352-199(161(315)122(276)84(9-237)389-199)46-351-198(160(314)121(275)83(8-236)388-198)45-350-197(159(313)120(274)82(7-235)387-197)44-349-196(158(312)119(273)81(6-234)386-196)43-348-195(157(311)118(272)80(5-233)385-195)42-347-194(156(310)117(271)79(4-232)384-194)41-346-193(155(309)116(270)78(3-231)383-193)40-345-192(39-267)154(308)115(269)77(2-230)382-192/h76-191,229-344H,1-75H2/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152+,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228+/m1/s1

> <INCHI_KEY>
InChIKey=JYJIGFIDKWBXDU-MNNPPOADSA-N

> <JCHEM_ACCEPTOR_COUNT>
191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
116

> <JCHEM_EXACT_MASS>
6176.017855026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C228H382O191

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-61.995481807666664

> <JCHEM_MASS>
6179.3581

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
38

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.62734020277158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.268317034592547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.035800955250559

> <JCHEM_POLAR_SURFACE_AREA>
3038.9300000000026

> <JCHEM_REFRACTIVITY>
1251.3993000000028

> <JCHEM_ROTATABLE_BOND_COUNT>
149

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
inulin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00638

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Inulin

$$$$


name: 639
definition_checksum: 4d768e596c4174a7608b8c6b911b3a37
format: sdf
definition:
639
  Mrv0541 02231214512D          

 25 27  0  0  1  0            999 V2000
    4.5080   -0.9085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.3210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00639

> <SMILES>
ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

> <INCHI_KEY>
InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.00664949220142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
410.017802365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17Cl3N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.552484297333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MASS>
411.776

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.7811216992495575

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
108.986

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoconazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00639

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Butoconazole

> <SYNONYMS>
Butoconazol; Butoconazole; Butoconazolum; Compositenstärke; Dahlin; Polyfructosanum

> <BRANDS>
Femstat; Femstat 3; Gynazol; Gynazole; Gynazole-1; Gynofort; Gynomyk; Inulead; Mycelex-3; Volusol

> <SALTS>
Butoconazole nitrate

$$$$


name: 640
definition_checksum: 48965b021b253183c883c593a672a6ee
format: sdf
definition:
640
  Mrv0541 02231214512D          

 19 21  0  0  1  0            999 V2000
    4.9010    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3238    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159    0.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    1.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5707    1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00640

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27062126268948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216627250436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003289052789

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884408144871495

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00640

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Adenosine

> <SYNONYMS>
Adenin riboside; Adenosin; Adenosina; Adénosine; Adenosinum; Ado

> <BRANDS>
Adenocard; Adenocor; Adenoject; Adénoscan; Adenoscan; Adenoz; Adenozer; Adesin; Adrekar; Atépadène; Cardimax; Cardiovert; Krenosin; Osiden; Pisdeno; Tricor

$$$$


definition_checksum: 5127b2f87ede3a4e37737131b8425e42
format: sdf
definition:
  Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   -0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    1.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    2.8693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1525    3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7633    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    4.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    4.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    2.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  6  0  0  0
  2  1  1  0  0  0  0
  2 13  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4 11  1  1  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8 14  1  1  0  0  0
  7  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 12  1  6  0  0  0
  8 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 24 25  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  0  0  0  0
 30 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00641

> <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)C(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85247192642514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.458201216333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
418.5662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
117.68339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simvastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00641

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Simvastatin

> <SYNONYMS>
Simvastatina; Simvastatine; Simvastatinum; Synvinolin

> <BRANDS>
Cholestat; Colemin; Labistatin; Lipex; Medipo; Nivelipol; Simovil; Sinvacor; Sivastin; Sivatin; Sivinar; Sorfox; Sotovastin; Starezin; Starstat; Starzoko; Stasiva; Statex; Staticor; Statinal; Stativer; Zocor

$$$$


name: 642
definition_checksum: fe39c6ad74e5a19aff7bf95e49c446de
format: sdf
definition:
642
  Mrv0541 02231214512D          

 31 33  0  0  1  0            999 V2000
    3.5220   -2.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5549    1.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    4.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    3.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -4.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    1.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695    1.9343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 28  2  0  0  0  0
  3 30  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  6 31  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19  8  1  6  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00642

> <SMILES>
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=WBXPDJSOTKVWSJ-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.03564480938724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.149183429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N5O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.7342760646421532

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
427.4106

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2181809385518445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3422534390712277

> <JCHEM_PKA_STRONGEST_BASIC>
0.9618198949408266

> <JCHEM_POLAR_SURFACE_AREA>
186.97

> <JCHEM_REFRACTIVITY>
109.44959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pemetrexed

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00642

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pemetrexed

> <BRANDS>
Alimta

> <SALTS>
Pemetrexed disodium

$$$$


name: 643
definition_checksum: 6b7ebd202b999f8a87c246b98f63ffae
format: sdf
definition:
643
  Mrv0541 02231214512D          

 22 24  0  0  0  0            999 V2000
    3.7932    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2610   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
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 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00643

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

> <INCHI_KEY>
InChIKey=OPXLLQIJSORQAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.098982142772872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.260108544666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
295.2927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.92327404762947

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.437220468207997

> <JCHEM_PKA_STRONGEST_BASIC>
3.9325308506307075

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
81.50390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00643

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mebendazole

> <SYNONYMS>
(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester; MBDZ; Mebendazol; Mebendazol; Mébendazole; Mebendazolum

> <BRANDS>
Lomper; Meberix; Mebex; Mebezol; Mebfil; Mebutar; Mebzol; Mendazole; Mezole; Minyoozole; Mopen; Multielmin; Necamin; Ovex; Panamox; Pantelmin; Tesical; Thelmox; Ticoquer; Vermox

$$$$


name: 644
definition_checksum: 7d804f2d67e39f6c303396910f5cd962
format: sdf
definition:
644
  Mrv0541 02231214512D          

 85 90  0  0  1  0            999 V2000
   12.8548   -2.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9727   -2.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1767   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2179    1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960    2.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4834    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2403   -2.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2089   -3.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5350   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0859   -4.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8820   -2.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8296   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6227   -2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185   -3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -3.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   -4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4477   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9756    6.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    6.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8207    6.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   -7.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    7.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    6.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    6.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    7.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    3.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    3.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4198    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  2  0  0  0  0
  2 37  2  0  0  0  0
  3 41  2  0  0  0  0
  4 48  2  0  0  0  0
  5 49  2  0  0  0  0
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  8 61  2  0  0  0  0
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 10 65  2  0  0  0  0
 11 72  2  0  0  0  0
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 21 57  1  0  0  0  0
 22 52  1  0  0  0  0
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 23 55  1  0  0  0  0
 23 61  1  0  0  0  0
 24 64  1  0  0  0  0
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 27 56  1  0  0  0  0
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 29 68  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00644

> <SMILES>
CC(C)CC(NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)

> <INCHI_KEY>
InChIKey=XLXSAKCOAKORKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
121.19244764987953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_EXACT_MASS>
1181.573025571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C55H75N17O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamide

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-6.31928858807058

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
1182.2901

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.627468721377271

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470686789181995

> <JCHEM_PKA_STRONGEST_BASIC>
11.16040184683256

> <JCHEM_POLAR_SURFACE_AREA>
474.62999999999977

> <JCHEM_REFRACTIVITY>
302.5053000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00644

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gonadorelin

> <SYNONYMS>
GnRH; Gonadorelin; Gonadorelina; Gonadoréline; Gonadorelinum; Luteinizing Hormone-releasing Factor Diacetate Tetrahydrate

> <BRANDS>
Gonadorelin; HRF; Hypocrine; Kryptocur; Lutrelef; Lutrepulse; Relefact

> <SALTS>
Gonadorelin diacetate tetrahydrate; Gonadorelin hydrochloride

$$$$


name: 645
definition_checksum: 9a839968fde99c64b5e725bfd4a8fd84
format: sdf
definition:
645
  Mrv0541 02231214512D          

 21 22  0  0  0  0            999 V2000
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00645

> <SMILES>
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

> <INCHI_KEY>
InChIKey=BZEWSEKUUPWQDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13910714431089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.204179113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.675998439999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
289.4125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.884370282015901

> <JCHEM_PKA_STRONGEST_BASIC>
8.36448774444315

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
87.06800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dyclonine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00645

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dyclonine

> <SYNONYMS>
Diclonina; Dyclocaine; Dyclonin; Dyclonine; Dycloninum

> <BRANDS>
Dyclone; Sucrets

> <SALTS>
Dyclonine hydrochloride

$$$$


name: 646
definition_checksum: a2608be77f23adedb2216a04e938e64e
format: sdf
definition:
646
  Mrv0541 02231214512D          

 65 66  0  0  1  0            999 V2000
    4.9509    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0944    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
 20  3  1  1  0  0  0
 21  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 44  1  0  0  0  0
  7 53  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 40  2  0  0  0  0
 15 41  2  0  0  0  0
 16 47  1  0  0  0  0
 17 53  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 28  1  1  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 41  1  0  0  0  0
 31 49  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 38 48  1  0  0  0  0
 39 42  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 51  1  0  0  0  0
 45 47  1  0  0  0  0
 46 52  1  0  0  0  0
 46 54  1  0  0  0  0
 47 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 53  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  2  0  0  0  0
 59 62  2  0  0  0  0
 60 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 65  1  0  0  0  0
 64 65  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00646

> <SMILES>
C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CC\C=C\C=C\C=C\C=C\2)C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1

> <INCHI_KEY>
InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
102.10814694575765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
925.503499979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H75NO17

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(21E,23E,25E,27E,31E,33E)-20-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-2.666154540022299

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
926.0949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.651951568418127

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6208467022216593

> <JCHEM_PKA_STRONGEST_BASIC>
9.11381640698386

> <JCHEM_POLAR_SURFACE_AREA>
327.44999999999993

> <JCHEM_REFRACTIVITY>
245.17500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nystatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00646

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nystatin

> <SYNONYMS>
Nistatina; Nystatin; Nystatine; Nystatinum

> <BRANDS>
Adiclair; Afunginal; Biofanal; Candacide; Candermil; Candex; Candidias; Candistat; Candistin; Canstat; Cazetin; Diaper NZ; Dipni; Enystin; Fukangning; Fungatin; Fungicidin Leciva; Fungistin; Fungostatin; Funistatin; Gynostatin; Kandistatin; Kenalon; Lederlind; Ledernyst; Lystin; Mycostatin; Nilstat; Nyaderm; Nyamyc; Nystan; Nystop; Pedi-Dri

> <SALTS>
Nystatin dihydrate

$$$$


definition_checksum: eb1e848e77d9626bc1c73c47bbd2bbf9
format: sdf
definition:
  Mrv0541 01151409102D          

 25 26  0  0  0  0            999 V2000
   -1.6205    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3350    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9061    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  4  1  1  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 13  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  1  1  0  0  0
 17 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00647

> <SMILES>
CCC(=O)O[C@@](CC1=CC=CC=C1)([C@H](C)CN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/s2

> <INCHI_KEY>
InChIKey=XLMALTXPSGQGBX-PEODTPIXNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.858232426070884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.902155232666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
339.4712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.517055044851146

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
102.88059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propoxyphene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00647

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Dextropropoxyphene

> <SYNONYMS>
d-Propoxyphene; Destropropossifene; Dextropropoxifeno; Dextropropoxyphen; Dextropropoxyphène; Dextropropoxyphenum

> <BRANDS>
Abalgin; Dacoton; Darvon; Darvon-N; Deprancol; Depronal; Dolene; Doloxene; Propoxyphene

> <SALTS>
Dextropropoxyphene Hydrochloride; Dextropropoxyphene Napsylate

$$$$


name: 648
definition_checksum: 7c5f7eebcd83da4ee8d800b5476a8236
format: sdf
definition:
648
  Mrv0541 02231214522D          

 18 19  0  0  1  0            999 V2000
    2.3645    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00648

> <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

> <INCHI_KEY>
InChIKey=JWBOIMRXGHLCPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.934789412181047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.953661148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MASS>
320.041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.96540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitotane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00648

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mitotane

> <SYNONYMS>
Mitotan; Mitotane; Mitotano; Mitotanum; Piprine-DDD, O-

> <BRANDS>
Lisodren; Lysodren; Opeprim

$$$$


name: 649
definition_checksum: c7dacbc71f77569ca9f7bf60f01f37ff
format: sdf
definition:
649
  Mrv0541 02231214522D          

 16 17  0  0  1  0            999 V2000
    3.7465   -0.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4916   -1.3673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  7  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 10  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00649

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=XNKLLVCARDGLGL-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.325260481985904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.23180609499999943

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
224.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.631812414933773

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952852989475087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960262458534433

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
55.3163

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stavudine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00649

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Stavudine

> <SYNONYMS>
Estavudina; Sanilvudine; Stavudin; Stavudine; Stavudinum

> <BRANDS>
Actastav; Ai Fu Ding; Avostav; Estavudox; Exvihr; Flamistav; Landstav; Lion; Mai Si Ting; S.T.V.; Sazi; Stadine; Stag; Stamar; Stavex; Stavir; Stavubergen; Zerit; Zerit XR

$$$$


definition_checksum: 966064319a505f4dd2ad5c39c63e9de0
format: sdf
definition:
  Mrv0541 08201312572D          

 34 36  0  0  1  0            999 V2000
   11.3948    0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044    2.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519    1.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    2.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 26 13  1  1  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00650

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.584685333652445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
473.165896125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N7O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-2.8462940204550526

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
473.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9707112558593365

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2672794357042907

> <JCHEM_PKA_STRONGEST_BASIC>
2.6855631231544486

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.462

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00650

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Leucovorin

> <SYNONYMS>
Citrovorum factor; Folinic acid; L-leucovorin; Levoleucovorin

> <BRANDS>
Fusilev; Uzel; Wellcovorin

> <SALTS>
Leucovorin calcium; Leucovorin sodium

$$$$


name: 651
definition_checksum: 7bfb0553309d6f4c869e0e382604c722
format: sdf
definition:
651
  Mrv0541 02231214522D          

 18 19  0  0  1  0            999 V2000
    6.1888    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    1.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00651

> <SMILES>
CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=KSCFJBIXMNOVSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.651239767243045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.101504956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.8660825456666665

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
254.2426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.629258284029333

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909130036369692

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9737219913339484

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
62.086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dyphylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00651

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dyphylline

> <SYNONYMS>
(±)-diprophylline; (±)-dyphylline; 7-(β,γ-dihydroxypropyl)theophylline; Dihydroxypropyl theopylin; Diprophylline

> <BRANDS>
Corphyllin; Dilor; Lufyllin

$$$$


definition_checksum: 142e90f7e1f26128fd830b8f8966af11
format: sdf
definition:
 
  Mrv0541 02231214522D          
 
 21 23  0  0  1  0            999 V2000
   17.5264  -10.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5264   -9.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -10.9174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8572  -10.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486  -10.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6179  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486   -9.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793   -8.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6179  -10.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1879   -8.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9146  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7512  -11.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1695  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1695  -10.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00652

> <SMILES>
C[C@H]1[C@H]2CC3=CC=C(O)C=C3[C@]1(C)CCN2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=VOKSWYLNZZRQPF-GDIGMMSISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.86191659961722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.8936200460770922

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
285.4238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.590926857289439

> <JCHEM_PKA_STRONGEST_BASIC>
12.401294420402692

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentazocine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00652

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentazocine

> <SYNONYMS>
Pentazocin; Pentazocina; Pentazocine; Pentazocinum

> <BRANDS>
Fortal; Fortral; Fortwin; Pangon; Pentagin; Sosegon; Stopain; Talwin; Talwin PX

> <SALTS>
Pentazocine Hydrochloride; Pentazocine Lactate

$$$$


definition_checksum: 74dbd27b281d3c321068b447ea761570
format: sdf
definition:
  Mrv0541 02231214522D          

  6  4  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00653

> <SMILES>
[Mg++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
InChIKey=CSNNHWWHGAXBCP-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
119.936771076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
MgO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MASS>
120.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
magnesium sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00653

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Magnesium Sulfate

> <SYNONYMS>
Magnesium sulphate

$$$$


definition_checksum: ed8e04a264a11b08dec9584fa4fbce93
format: sdf
definition:
  Mrv0541 04191212142D          
 
 31 32  0  0  1  0            999 V2000
   -0.2169    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2822   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  6  0  0  0
  2  1  1  0  0  0  0
  2  8  1  6  0  0  0
  3  2  1  0  0  0  0
  3  6  1  1  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 30 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 22  1  6  0  0  0
 29 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  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 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00654

> <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=GGXICVAJURFBLW-CEYXHVGTSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.705778922667164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
432.28757439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H40O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.9810122920000004

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
432.5928

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.030507756558752

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.468506924942975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6894106134355082

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
124.3376

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xalatan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00654

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Latanoprost

> <SYNONYMS>
Latanoprost; Latanoprostum

> <BRANDS>
Arulatan; Gaap; Gaap Ofteno; Gaax; Glaucogesic; Glaumax; Glauprost; Hysite; Iopize; Ioprost; Ioptame; Klonaprost; Lanoprost; Lanotan; Laprost; Latacris; Latalux; Latan-Ophtal; Lataneau; Xalatan

$$$$


name: 655
definition_checksum: a6594988799da2f21940dd16411b3b9b
format: sdf
definition:
655
  Mrv0541 02231214522D          

 23 26  0  0  1  0            999 V2000
    7.5769    1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5402    0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8259   -0.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1114   -0.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8259    1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -1.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100   -0.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -0.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00655

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.272372200210654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.309029034000001

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
270.3661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957534565528498

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32695754200012

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448299376893847

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.0824

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estrone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00655

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Estrone

> <SYNONYMS>
3-Hydroxy-1,3,5(10)-estratrien-17-one; Estrona; Estrone; Estronum; follicular hormone; Oestrone

> <BRANDS>
Estrone

$$$$


name: 656
definition_checksum: b0a16a590f65374ce0438ab77fa4baa8
format: sdf
definition:
656
  Mrv0541 02231214522D          

 26 29  0  0  0  0            999 V2000
    7.6412   -3.5820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    3.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.4699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00656

> <SMILES>
ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

> <INCHI_KEY>
InChIKey=PHLBKPHSAVXXEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12286773059634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.151288058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.1318566039999984

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
371.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044246802013

> <JCHEM_POLAR_SURFACE_AREA>
42.39000000000001

> <JCHEM_REFRACTIVITY>
105.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trazodone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00656

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trazodone

> <SYNONYMS>
Trazodona; Trazodonum

> <BRANDS>
Beneficat; Deprax; Desirel; Desyrel; Desyrel Dividose; Mesyrel; Molipaxin; Oleptro; Thombran; Trazorel; Trialodine; Trittico

> <SALTS>
Trazodone Hydrochloride

$$$$


name: 657
definition_checksum: 28019c807548f64210155d05855774cd
format: sdf
definition:
657
  Mrv0541 02231214522D          

 12 13  0  0  1  0            999 V2000
    2.5472   -1.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00657

> <SMILES>
CNC1(C)C2CCC(C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=IMYZQPCYWPFTAG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74117247495387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
167.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.3736397596666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
167.2911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.875985632386264

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
51.832499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecamylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00657

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mecamylamine

> <BRANDS>
Inversine; Vecamyl

> <SALTS>
Mecamylamine hydrochloride

$$$$


name: 658
definition_checksum: 8b30a16152e318309c3c0a56c773529c
format: sdf
definition:
658
  Mrv0541 02231214522D          

  9  8  0  0  1  0            999 V2000
    0.1473    0.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00658

> <SMILES>
NCC=C.ClCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO.C3H7N/c4-1-3-2-5-3;1-2-3-4/h3H,1-2H2;2H,1,3-4H2

> <INCHI_KEY>
InChIKey=ZNSIZMQNQCNRBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.378712225429409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
149.060741718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12ClNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(chloromethyl)oxirane; prop-2-en-1-amine

> <JCHEM_LOGP>
0.6772814056666667

> <JCHEM_MASS>
149.619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187369150675658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
20.057

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
allylamine; epichlorohydrin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00658

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sevelamer

> <SYNONYMS>
Sevelamer; Sévélamer; Sevelamero; Sevelamerum

> <BRANDS>
Phosblock; Renagel; Renvela

> <SALTS>
sevelamer carbonate; sevelamer hydrochloride

$$$$


name: 659
definition_checksum: 773a7b94d7f7f7d4f909e0086dc720b8
format: sdf
definition:
659
  Mrv0541 02231214522D          

 11 10  0  0  0  0            999 V2000
    2.8075   -0.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00659

> <SMILES>
CC(=O)NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <INCHI_KEY>
InChIKey=AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.165782807209713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamidopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.829227371083991

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
181.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.12379824950273

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1448904008673297

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46995019711612296

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
38.9143

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acamprosate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00659

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acamprosate

> <SYNONYMS>
N-acetyl homotaurine

> <BRANDS>
Campral; Regtect

> <SALTS>
Acamprosate Calcium 

$$$$


name: 660
definition_checksum: 7f2eb31d29e3add03bd5828d7fe71926
format: sdf
definition:
660
  Mrv0541 02231214522D          

 16 17  0  0  1  0            999 V2000
    4.4610    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00660

> <SMILES>
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=IMWZZHHPURKASS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.739774249903224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,5-dimethylphenoxymethyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
2.371813386

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
221.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.143908605518103

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853175271283958

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
59.322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaxalone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00660

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metaxalone

> <SYNONYMS>
Metassalone; Metaxalon; Metaxalona; Metaxalonum

> <BRANDS>
Metaxalone; Skelaxin

$$$$


name: 661
definition_checksum: c0521b3256b60847a1a484641da9c25f
format: sdf
definition:
661
  Mrv0541 02231214522D          

 33 34  0  0  1  0            999 V2000
    2.3645   -2.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    2.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5686    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 28  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00661

> <SMILES>
COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

> <INCHI_KEY>
InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.6951341668482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
454.283157714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H38N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.043185821000002

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
454.6016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.67844357225492

> <JCHEM_POLAR_SURFACE_AREA>
63.95

> <JCHEM_REFRACTIVITY>
132.6479

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
verapamil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00661

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Verapamil

> <SYNONYMS>
Iproveratril ; Vérapamil; Verapamil; Verapamilo; Verapamilum

> <BRANDS>
Bosoptin; Calan; Calan SR; Covera-HS; Isoptin; Isoptin SR; Verelan; Verelan PM; Verisop; Vermin; Vermine; Verogalid; Verogalid ER; Verpamil; Vertab; Vetrimil; Zolvera

> <SALTS>
Verapamil Hydrochloride

$$$$


name: 662
definition_checksum: 856b962005330252a7ccaf57e293306a
format: sdf
definition:
662
  Mrv0541 02231214522D          

 28 29  0  0  0  0            999 V2000
    7.3659    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00662

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

> <INCHI_KEY>
InChIKey=FEZBIKUBAYAZIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.193858496554896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4,5-trimethoxybenzamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.159994753

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
388.4574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.361793094120586

> <JCHEM_PKA_STRONGEST_BASIC>
8.771535725322801

> <JCHEM_POLAR_SURFACE_AREA>
69.26

> <JCHEM_REFRACTIVITY>
108.51759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00662

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethobenzamide

> <SYNONYMS>
Trimethobenzamidum; Trimetobenzamida

> <BRANDS>
Benzacot; Stemetic; Tebamide; Tigan; Tribenzagan; Trimazide

> <SALTS>
Trimethobenzamide Hydrochloride

$$$$


name: 663
definition_checksum: 85be86c9a0f85c55fb21c4b7d93e9ca6
format: sdf
definition:
663
  Mrv0541 09201117172D          

 71 74  0  0  1  0            999 V2000
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    4.6604   -3.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    2.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.3275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3850   -1.5651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0837    3.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979    3.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6835    3.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 21  2  1  6  0  0  0
 13  3  1  6  0  0  0
  3 56  1  0  0  0  0
 17  4  1  1  0  0  0
  4 58  1  0  0  0  0
  5 23  2  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 30  2  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 24  1  6  0  0  0
 16 42  1  1  0  0  0
 17 43  1  6  0  0  0
 18 22  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  1  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00663

> <SMILES>
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1

> <INCHI_KEY>
InChIKey=JWRMHDSINXPDHB-OJAGFMMFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96273395188807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
494.247995294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H36F2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.5825122243333354

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
494.5679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58624084408395

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.435034568504364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935068661144365

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
125.17019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumethasone pivalate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00663

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flumethasone Pivalate

> <SYNONYMS>
Flumetason; Flumetasona; Flumétasone; Flumetasonum

> <BRANDS>
Cerson; Locacorten; Locorten; Testohgen

> <SALTS>
Flumetasone Pivalate

$$$$


name: 664
definition_checksum: 0ff12d65f319aaf1bfaac037ec5f156a
format: sdf
definition:
664
  Mrv0541 02231214542D          

 19 20  0  0  0  0            999 V2000
    2.4751    0.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00664

> <SMILES>
COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

> <INCHI_KEY>
InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.12127477105563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.06301096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.2278840863333335

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
280.303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.914239766872234

> <JCHEM_PKA_STRONGEST_BASIC>
1.9754926220992646

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
70.36700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfametopyrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00664

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Sulfametopyrazine

> <SYNONYMS>
Sulfalene; Sulfaleno; Sulfalenum

$$$$


name: 665
definition_checksum: 5c923132e251d9bdc7adf174e326ce11
format: sdf
definition:
665
  Mrv0541 02231214542D          

 22 23  0  0  0  0            999 V2000
    2.9685    1.7245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.7245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1157   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087   -1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00665

> <SMILES>
CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)

> <INCHI_KEY>
InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.875970933255005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
317.062340438

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10F3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.250776846

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
317.2207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.009375986356279

> <JCHEM_PKA_STRONGEST_BASIC>
-4.382029466418218

> <JCHEM_POLAR_SURFACE_AREA>
95.22999999999999

> <JCHEM_REFRACTIVITY>
68.22600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00665

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nilutamide

> <SYNONYMS>
Nilutamida; Nilutamide; Nilutamidum

> <BRANDS>
Anandron; Nilandron

$$$$


name: 666
definition_checksum: 3d945893ec13270a67e3d295237e03ad
format: sdf
definition:
666
  Mrv0541 02231214542D          

 96103  0  0  1  0            999 V2000
    7.0944    5.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    6.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    7.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -8.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -8.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -5.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    5.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    7.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316    8.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -7.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -7.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -5.3936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -4.8424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -5.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8291   -6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    6.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722    6.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    5.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    8.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4186    8.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0944   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7722   -9.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -6.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089   -2.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -8.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -5.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -4.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -5.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -6.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -5.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771   -6.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -6.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -6.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   -5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  2  0  0  0  0
  2 37  2  0  0  0  0
  3 41  2  0  0  0  0
  4 48  2  0  0  0  0
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 18 52  1  0  0  0  0
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 93 95  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00666

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CNC=N1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)

> <INCHI_KEY>
InChIKey=RWHUEXWOYVBUCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
137.29281365114417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1321.635625827

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H83N17O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(naphthalen-2-yl)propanamido}-4-methylpentanamide

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-2.6955841196276653

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
1322.4713

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.979165283699096

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489206120535199

> <JCHEM_PKA_STRONGEST_BASIC>
11.918509942804732

> <JCHEM_POLAR_SURFACE_AREA>
472.12999999999977

> <JCHEM_REFRACTIVITY>
357.7955000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-(naphthalen-2-yl)propanamido}-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00666

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nafarelin

> <SYNONYMS>
Nafarelin; Nafarelina; Nafaréline; Nafarelinum

> <BRANDS>
Nafarelil; Nasanyl; Synarel; Synarela; Synrelina

> <SALTS>
Nafarelin acetate

$$$$


name: 667
definition_checksum: 3b9cddec105d52192257b35e5d225807
format: sdf
definition:
667
  Mrv0541 02231214552D          

 18 16  0  0  0  0            999 V2000
    1.1575    2.6370    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    4.5596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    3.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    4.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690    1.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    1.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00667

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)

> <INCHI_KEY>
InChIKey=ZHIBQGJKHVBLJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.984352615547957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.033437495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H15N3O8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-5-yl)ethan-1-amine; bis(phosphoric acid)

> <JCHEM_LOGP>
-1.0394949083333334

> <JCHEM_MASS>
307.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50167343101393

> <JCHEM_PKA_STRONGEST_BASIC>
9.789627652842823

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.2291

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3H-imidazol-4-yl)ethanamine; bis(phosphoric acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00667

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Histamine Phosphate

> <SYNONYMS>
Histaminum

$$$$


name: 668
definition_checksum: e26fc91c1d5f749210986a9678f9ffa1
format: sdf
definition:
668
  Mrv0541 02231214552D          

 13 13  0  0  1  0            999 V2000
    2.8075    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00668

> <SMILES>
CNC[C@H](O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=UCTWMZQNUQWSLP-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.03570370907126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
183.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
183.2044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.2303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epinephrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00668

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Epinephrine

> <SYNONYMS>
(−)-adrenaline; (R)-(-)-Adnephrine; (R)-(-)-Adrenaline; (R)-(-)-Epinephrine; (R)-(-)-Epirenamine; (R)-(−)-adrenaline; Adrenalin; Adrenaline; Epinefrin; Epinefrina; Epinephrin; Epinephrinum; L-Adrenaline; levoepinephrine

> <BRANDS>
Adrenaclick; Adrenalin; Anapen; Auvi-q; Epi EZ Pen JR; EpiPen; Medihaler-Epi; Primatene; Twinject

> <SALTS>
Epinephrine bitartrate; Epinephrine chloride

$$$$


name: 669
definition_checksum: d2f67c95c521459ed832858d3c75235b
format: sdf
definition:
669
  Mrv0541 02231214552D          

 20 21  0  0  0  0            999 V2000
    3.0791   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00669

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

> <INCHI_KEY>
InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30534147835603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.135447621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7419288613400098

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
295.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140195724720275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244987975521886

> <JCHEM_PKA_STRONGEST_BASIC>
9.536988551879368

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
82.08419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sumatriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00669

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sumatriptan

> <SYNONYMS>
Sumatriptan; Sumatriptán; Sumatriptanum

> <BRANDS>
Adracon; ALSUMA; Altaxa; Apigrane; Boots Pharmacy Migraine Relief; Cinie; Frimig; Illument; Imigen; Imigran; Imigran mite; Imigran Radis; Imigrane; Imitrex; Imitrex Oral; Migralgin; Migraneitor; Nazdav; Sapphirex; Sumatran; Sumax; Suminat; Youshu; ZECUITY

> <SALTS>
Sumatriptan Succinate

$$$$


name: 670
definition_checksum: b783da0ff702fa4828122fcd5f34f73c
format: sdf
definition:
670
  Mrv0541 02231214552D          

 26 29  0  0  0  0            999 V2000
    4.7423   -0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -1.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -2.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00670

> <SMILES>
CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)

> <INCHI_KEY>
InChIKey=RMHMFHUVIITRHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.112802132135535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.8524512625648508

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
351.4023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.00982979880011

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.574185364235227

> <JCHEM_PKA_STRONGEST_BASIC>
7.592644342960564

> <JCHEM_POLAR_SURFACE_AREA>
68.78

> <JCHEM_REFRACTIVITY>
100.92570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirenzepine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00670

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pirenzepine

> <SYNONYMS>
Pirenzepin; Pirenzepina; Pirenzépine; Pirenzepinum

> <BRANDS>
Anquwei; Folinzepin; Garendopine; Gaspin; Gastrozepin; Gastsion; Gaszepin; Karoderin; Kawaipin; Kiccalzin; Lizepine; Lonzepin; Muszepin; Pilenzel; Pin; Pirepine; Pirodeine; Pizepine; Ranclic; Regastric; Stomazepin; Ulopine

> <SALTS>
Pirenzepine Hydrochloride

$$$$


definition_checksum: 9d44bfa24f877c131ae28f9196988cd1
format: sdf
definition:
  Mrv0541 04191212142D          

 31 33  0  0  1  0            999 V2000
   12.2406   -9.9059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406  -11.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5262  -10.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5262  -11.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012  -10.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9867  -11.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2406  -12.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551  -12.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5262  -12.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6696  -11.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3841  -11.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -9.9059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -9.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722  -11.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432  -10.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577   -9.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -8.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -7.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -7.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012   -7.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -6.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570  -11.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501  -11.3104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376  -10.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896   -9.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170  -10.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202   -9.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  1  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8  5  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  2  0  0  0  0
  7  9  2  0  0  0  0
 17 19  1  0  0  0  0
  3  4  2  0  0  0  0
 17 20  2  0  0  0  0
  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 10 12  2  0  0  0  0
 23 24  1  0  0  0  0
  4 10  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  2  0  0  0  0
  6  4  1  0  0  0  0
  5  1  1  0  0  0  0
  3 13  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
  1  2  1  0  0  0  0
 28 30  1  0  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00671

> <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=OKBVVJOGVLARMR-QSWIMTSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62301400084244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
453.041289239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N5O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-1.1755333078281587

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
453.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.263725461672312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4486887452362733

> <JCHEM_PKA_STRONGEST_BASIC>
2.924703897995272

> <JCHEM_POLAR_SURFACE_AREA>
184.51000000000002

> <JCHEM_REFRACTIVITY>
104.91179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefixime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00671

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefixime

> <SYNONYMS>
Cefixim; Cefixima; Céfixime; Cefiximum

> <BRANDS>
Cefixoral; Cefspan; Cephoral; Fixam; Fixspor; Hifen; InfectoOpticef; Kuracef; Letix; Ofex; Omnatax-O; Oracef; Oroken; Sancefix; Secef; Supran; Suprax; Suprax 125; Tricef; Unixime; Uro-Cephoral

$$$$


name: 672
definition_checksum: 14a7e5ebc11c676155af8127763ec286
format: sdf
definition:
672
  Mrv0541 02231214552D          

 17 17  0  0  0  0            999 V2000
    2.4751   -3.5063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00672

> <SMILES>
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=RKWGIWYCVPQPMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.057008511382723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.033540689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorobenzene)sulfonyl]-3-propylurea

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.941390449333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
276.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.070932277227744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.32916679400861

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
65.43260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorobenzenesulfonyl)-3-propylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00672

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorpropamide

> <SYNONYMS>
Chlorpropamid; Chlorpropamide; Chlorpropamidum; Clorpropamida

> <BRANDS>
Abemide; Chloronase; Chlorpropamide; Dabinese; Diabeedol; Diabemide; Diabezin; Diabinese; Diabitex; Dibecon; Glycemin; Hypomide; Litangen; Propamide; Trane

$$$$


definition_checksum: 8d90811f6dba85470ec6321b9059c187
format: sdf
definition:
  Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
   10.3956   -4.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3955   -5.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8102   -2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5244   -3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2390   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2393   -2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250   -1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8103   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5250   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6677   -3.7653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5253   -0.0396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955   -3.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0954   -4.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -4.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9666   -5.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6810   -5.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1134   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1133   -6.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5422   -6.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8278   -5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2626   -7.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6782   -6.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635   -7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374   -6.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141   -7.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   -7.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890   -7.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141   -7.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9531   -4.1776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6678   -2.9404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8107   -0.4517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2396   -0.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
  1 14  1  6  0  0  0
  1 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
  2 19  1  0  0  0  0
  2 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 30 33  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00673

> <SMILES>
C[C@@H](O[C@H]1OCCN(CC2=NNC(=O)N2)[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1

> <INCHI_KEY>
InChIKey=ATALOFNDEOCMKK-OITMNORJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.561247853653484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
534.150187993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21F7N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
5.215729411

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
534.4267

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.160554459017135

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.646593031392136

> <JCHEM_PKA_STRONGEST_BASIC>
3.5126022429365147

> <JCHEM_POLAR_SURFACE_AREA>
75.19

> <JCHEM_REFRACTIVITY>
116.92820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aprepitant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00673

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aprepitant

> <SYNONYMS>
Aprepitant; Aprépitant; Aprepitantum

> <BRANDS>
Aprecap; Emend

$$$$


name: 674
definition_checksum: 3191c71aec2fe761587934b9fa1d450c
format: sdf
definition:
674
  Mrv0541 02231214552D          

 22 25  0  0  1  0            999 V2000
    4.2096   -1.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588   -1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -1.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -0.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8105   -0.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3855   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155   -1.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7163    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
 14  2  1  1  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00674

> <SMILES>
[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1

> <INCHI_KEY>
InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.402295977028217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17),15-tetraen-14-ol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.163042803666667

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
287.3535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810376678600381

> <JCHEM_PKA_STRONGEST_BASIC>
8.90951741506554

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
82.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galantamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00674

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Galantamine

> <SYNONYMS>
(-)-Galanthamine; Galanthamine

> <BRANDS>
Lycoremine; Nivalin; Razadyne; Reminyl

> <SALTS>
Galantamine hydrobromide

$$$$


name: 675
definition_checksum: fc8dd6bc8bb883cd225e1c8103eb00ad
format: sdf
definition:
675
  Mrv0541 02231214552D          

 28 30  0  0  0  0            999 V2000
    4.5080   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00675

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

> <INCHI_KEY>
InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19315485677083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.351221955666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
371.5146

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764365150529695

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
128.43080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamoxifen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00675

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tamoxifen

> <SYNONYMS>
Tamoxifen; Tamoxifène; Tamoxifene; Tamoxifeno; Tamoxifenum

> <BRANDS>
Adifen; Adopan; Bilem; Caditam; Citofen; Crisafeno; Doctamoxifene; Ebefen; Fenahex; Genox; Gynatam; Istubal; Mammonex; Neophedan; Noltam; Nolvadex; Nolvadex-D; Novofen; Oncomox; PMS-Tamoxifen; Soltamox; Tadex; Tamifen; Tamizam; Tamofen; Tamoneprin; Tamoplex; Tamoxen; Tamoxilon; Tamtero; Tecnotax; Tomifen; Valodex; Zemide

> <SALTS>
Tamoxifen Citrate

$$$$


name: 676
definition_checksum: 079ff3f6f8fb2f81d86edf02fc3695ae
format: sdf
definition:
676
  Mrv0541 02231214552D          

 16 17  0  0  0  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00676

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
InChIKey=SESFRYSPDFLNCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.853766005727028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
212.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7011958973333328

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
212.2439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900968503924089

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl benzoate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00676

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzyl Benzoate

> <SYNONYMS>
Acarobenzyl; Benzevan; Benzoate de benzyle; Benzoesäurebenzylester; Benzyl benzoat; Benzylis benzoas; Phenylmethyl benzoate; Spasmodine

> <BRANDS>
Acaril-S; Acarilbial; Acarsan; Acil; Antiscabiosum; Antiscabiosum für Kinder; Ascabiol; Ascalol; B.B. Lotion; BE BO; Benzalcor; Benzilbenzoat; Benzogal; Benzotal; Bezo; Finsarna; Gensarna; Miticocan; Novoscabin; Opele; Pharcobenzyl; Sanasar; Saniscabis; Scabicon; Scabiex; Scabin; Scabisol; Scabitox; Tekoce; Zilaben

$$$$


name: 677
definition_checksum: f443ee18164ed989d88bd9711a5f65e4
format: sdf
definition:
677
  Mrv0541 02231214552D          

 11 10  0  0  0  0            999 V2000
    3.7935    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00677

> <SMILES>
CC(C)OP(F)(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.75087214906687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
184.066459031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14FO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl) fluorophosphonate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.7603906453333336

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
184.1457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.64521439025244

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
40.888000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflurophate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00677

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Isoflurophate

> <SYNONYMS>
DFP; Diisopropoxyphosphoryl Fluoride; Diisopropyl Fluorophosphonate; Diisopropyl Phosphofluoridate; Diisopropyl Phosphorofluoridate; Diisopropylfluorophosphate; Diisopropylphosphofluoridate; Fluorodiisopropyl Phosphate; Fluorostigmine; Isoflurophosphate; Isopropyl Phosphorofluoridate

> <BRANDS>
Diflupyl; Floropryl; Fluopryl

$$$$


name: 678
definition_checksum: 7b7cb71beb3df2b801c0afa6fec693b3
format: sdf
definition:
678
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    3.0873   -1.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    0.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    1.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -1.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   -2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00678

> <SMILES>
CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

> <INCHI_KEY>
InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86091696292752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
422.162187095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23ClN6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.084907282333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
422.911

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.273295264842385

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399772178569369

> <JCHEM_PKA_STRONGEST_BASIC>
4.122062660199966

> <JCHEM_POLAR_SURFACE_AREA>
92.51

> <JCHEM_REFRACTIVITY>
131.8496

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
losartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00678

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Losartan

> <SYNONYMS>
DuP 89

> <BRANDS>
Cozaar; Hyzaar; Lortaan

> <SALTS>
Losartan Potassium 

$$$$


name: 679
definition_checksum: 6a5648f2f3d9b9922fa7bc5915fa3151
format: sdf
definition:
679
  Mrv0541 02231214552D          

 25 28  0  0  1  0            999 V2000
    3.8495   -2.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00679

> <SMILES>
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
InChIKey=KLBQZWRITKRQQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2570033792346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.153740222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.469305906000001

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
370.575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.927985751271668

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
113.52260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioridazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00679

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thioridazine

> <SYNONYMS>
Thioridazin

> <BRANDS>
Aldazine; Mallorol; Meleril; Mellaril; Mellerette; Melleretten; Melleril; Novoridazine; Ridazin; Ridazine; Sonapax; Thioril

> <SALTS>
Thioridazine Hydrochloride

$$$$


name: 680
definition_checksum: b6255eb884ff7878d7924949afce777e
format: sdf
definition:
680
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    4.5073   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00680

> <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)

> <INCHI_KEY>
InChIKey=FUBVWMNBEHXPSU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26945016074669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
427.156576993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0723045793333315

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
427.517

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.467498121585702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896780583485786

> <JCHEM_PKA_STRONGEST_BASIC>
6.733870128078027

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
118.87870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moricizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00680

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Moricizine

> <SYNONYMS>
Ethmozin; Etmozin; Moracizin; Moracizina; Moracizine; Moracizinum

> <BRANDS>
Ethmozine; Etmozins

> <SALTS>
moricizine hydrochloride

$$$$


definition_checksum: c62d8847d5f2fa04498bf0a3146710ec
format: sdf
definition:
 
  Mrv0541 02231214552D          
 
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    6.0962   -7.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962  -10.0640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0962   -9.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5314   -9.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872  -10.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -8.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2392   -9.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  1  0  0  0
 28 34  1  1  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 32 38  1  6  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  1  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  1  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 52 55  2  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 62 65  1  1  0  0  0
  7  9  1  0  0  0  0
 28 32  1  0  0  0  0
 61 62  1  0  0  0  0
  1 66  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00681

> <SMILES>
[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(O)=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

> <INCHI_KEY>
InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.44733295400422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
923.487849915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H73NO17

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-2.3001616917873178

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
924.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.826572360496307

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281930252

> <JCHEM_PKA_STRONGEST_BASIC>
9.113099822252716

> <JCHEM_POLAR_SURFACE_AREA>
319.61

> <JCHEM_REFRACTIVITY>
244.6705000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amphotericin B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00681

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amphotericin B

> <SYNONYMS>
Amfotericina B; Amphotericin B; Amphotéricine B; Amphotericinum B; C-AmB

> <BRANDS>
Abelcet; Abelect; Ambisome; Ampho-Moronal; Amphocil; Amphocin; Amphotec; Amphotericin; Fungilin; Fungisome; Fungizone; Fungizone Intravenous; Halizon

> <SALTS>
Amphotericin B Cholesteryl Sulfate Complex 

$$$$


definition_checksum: 95bb14039c809421c6df7e9c5ec1787b
format: sdf
definition:
  Mrv0541 12221315162D          

 23 25  0  0  0  0            999 V2000
    1.0993   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
 11  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6 13  1  0  0  0  0
 11  7  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  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
  8 17  1  0  0  0  0
 20 16  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00682

> <SMILES>
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

> <INCHI_KEY>
InChIKey=PJVWKTKQMONHTI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.928244529715872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.744707362333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
308.3279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.418542460519408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3306878536053

> <JCHEM_PKA_STRONGEST_BASIC>
-6.590757132843575

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
86.86010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
warfarin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00682

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Warfarin

> <SYNONYMS>
4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; Coumafene; Zoocoumarin

> <BRANDS>
Coumadin; Jantoven; Lawarin; Marevan; Waran; Warfant

> <SALTS>
Warfarin sodium

$$$$


name: 683
definition_checksum: 02fceb58dc84fa19a3cf8923f74bf437
format: sdf
definition:
683
  Mrv0541 02231214552D          

 23 26  0  0  0  0            999 V2000
    1.6500   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -2.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -2.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8648    2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00683

> <SMILES>
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70084245900745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.078203343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClFN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.3348000000000004

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
325.767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.571590140482956

> <JCHEM_POLAR_SURFACE_AREA>
30.18

> <JCHEM_REFRACTIVITY>
99.42970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
midazolam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00683

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Midazolam

> <SYNONYMS>
Midazolam; Midazolamum

> <BRANDS>
Anquil; Benzosed; Dalam; Damizol; Demizolam; Doricum; Dormicum; Dormid; Dormipron; Dormire; Dormitol; Dormixal; Dormonid; Drimnorth; Epistatus; Flormidal; Fulsed; Fulsed Injection; Garen; Gobbizolam; Hipnazolam; Hipnoz; Hypnofast; Hypnovel; Ipnovel; Nocturna; Setam; Talentum; Terap; Versed

> <SALTS>
Midazolam Hydrochloride 

$$$$


definition_checksum: d2ade642b865ffcc0612076e1f66f708
format: sdf
definition:
 
  Mrv0541 02231214552D          
 
 32 34  0  0  1  0            999 V2000
   12.1679  -11.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1679  -12.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8824  -13.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5969  -12.6635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5969  -11.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8824  -11.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4535  -11.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7490  -11.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4535  -13.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8824  -13.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224  -11.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142  -11.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7316  -11.4209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4431  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4372  -10.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7199   -9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0084  -10.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7375  -12.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1290   -9.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2954   -9.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7140   -8.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4266   -8.5328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1389   -8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8504   -8.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8446   -7.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1323   -7.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4207   -7.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5834   -8.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5894   -9.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594   -7.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7028   -7.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
  5 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  1  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 17 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 28 32  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00684

> <SMILES>
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=NLVFBUXFDBBNBW-PBSUHMDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
47.182264548541966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
467.259127807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H37N5O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-6.477500564666668

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
467.5145

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.132781993910879

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542545735150494

> <JCHEM_PKA_STRONGEST_BASIC>
9.826251293406527

> <JCHEM_POLAR_SURFACE_AREA>
268.16999999999996

> <JCHEM_REFRACTIVITY>
106.69489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tobramycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00684

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tobramycin

> <SYNONYMS>
Nebramycin-Faktor 6; Tobramicina; Tobramicina; Tobramycin; Tobramycine ; Tobramycinum

> <BRANDS>
Aktob; Alveoterol; Amgy; Bactob; Belbarmicina; BETHKIS; Bideon Biotic; Bioptic; Bramitob; Gernebcin; Nebcin; Obracin; Tobi; Tobracin; Tobramaxin; Tobrex

> <SALTS>
Tobramycin Sulfate

$$$$


name: 685
definition_checksum: 3e6748dac84c8a7fa04751a232d780fd
format: sdf
definition:
685
  Mrv0541 02231214552D          

 32 36  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    0.1100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0382   -0.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8636   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9037    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666   -1.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  1  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00685

> <SMILES>
[H][C@@]12CN(C[C@]1([H])C2N)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?

> <INCHI_KEY>
InChIKey=WVPSKSLAZQPAKQ-SOSAQKQKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34161930918822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
416.109624981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15F3N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.1364504150057741

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
416.3533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.413119175733356

> <JCHEM_PKA_STRONGEST_BASIC>
9.440102792866124

> <JCHEM_POLAR_SURFACE_AREA>
99.75999999999999

> <JCHEM_REFRACTIVITY>
101.0404

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00685

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Trovafloxacin

> <BRANDS>
Trovan

> <SALTS>
Trovafloxacin mesylate

$$$$


name: 686
definition_checksum: 0c68da42ade90e0e1201bf75a71babb1
format: sdf
definition:
686
  Mrv0541 02231214552D          

 35 36  0  0  1  0            999 V2000
    4.2365    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9359    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3649    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  2  0  0  0  0
  4 25  2  0  0  0  0
 26  5  1  6  0  0  0
 29  5  1  1  0  0  0
  6 29  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 27  8  1  1  0  0  0
 28  9  1  6  0  0  0
 30 10  1  1  0  0  0
 31 11  1  6  0  0  0
 32 12  1  6  0  0  0
 34 13  1  1  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00686

> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1

> <INCHI_KEY>
InChIKey=FCCNSUIJIOOXEZ-SJYYZXOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16655886325522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
601.922340398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O21S4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5R)-5-hydroxy-2-{[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)oxan-3-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-11.39932632632439

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
602.497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.5074635017282665

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9445776264001253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5627096412501187

> <JCHEM_POLAR_SURFACE_AREA>
322.54999999999995

> <JCHEM_REFRACTIVITY>
96.37889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentosan polysulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00686

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentosan Polysulfate

> <SYNONYMS>
Pentosan sulfuric polyester; Pentosane polysulfate; Pentosani polysulfas; Pentosano polisulfato; Pentosanpolysulfat

> <BRANDS>
Comfora; Elmiron; Fibrase; Fibrezym; Hemoclar; Hémoclar; Tavan-SP; Thrombocid

> <SALTS>
Pentosan Polysulphate Sodium

$$$$


name: 687
definition_checksum: 405b5bdb3c2a490193b9d9438f3108f4
format: sdf
definition:
687
  Mrv0541 02231214552D          

 29 32  0  0  1  0            999 V2000
    4.1400    0.3071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    0.7515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6703    0.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
 14  3  1  1  0  0  0
  4 23  2  0  0  0  0
  5 27  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00687

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=AAXVEMMRQDVLJB-BULBTXNYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59653661166462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
380.199902243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29FO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3187733636666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
380.4504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.498576774970367

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550706553926332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329983291211101

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.92799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00687

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fludrocortisone

> <SYNONYMS>
Fludrocortison; Fludrocortisona; Fludrocortisone; Fludrocortisonum; Fluohydrocortisone

> <BRANDS>
Adixone; Astonin; Cortineff; Florinef Acetaat; Florinefe; Fludrocortison; Lonikan

> <SALTS>
Fludrocortisone Acetate

$$$$


name: 688
definition_checksum: 7279f4ee613cfb4763c92ed8797e71f4
format: sdf
definition:
688
  Mrv0541 02231214562D          

 31 33  0  0  0  0            999 V2000
    1.6500   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9150   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00688

> <SMILES>
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

> <INCHI_KEY>
InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.55005955684284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
433.210052351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.4736355743333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
433.4947

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.674685074330249

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75889164079593

> <JCHEM_PKA_STRONGEST_BASIC>
6.194606743423789

> <JCHEM_POLAR_SURFACE_AREA>
94.52999999999999

> <JCHEM_REFRACTIVITY>
117.0961

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mycophenolate mofetil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00688

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mycophenolate mofetil

> <SYNONYMS>
MMF

> <BRANDS>
CellCept; CellCept  Oral Suspension ; CellCept Intravenous

$$$$


name: 689
definition_checksum: 3e596a07ba0abfd84bc865ad5b212d83
format: sdf
definition:
689
  Mrv0541 02231214562D          

 29 31  0  0  1  0            999 V2000
    5.2223   -0.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   -1.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -2.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481   -0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5276   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7428   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5401   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1223   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063   -1.0713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 18  1  0  0  0  0
 20 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 29  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 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
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00689

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
InChIKey=FUBBGQLTSCSAON-PBFPGSCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64055912926436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
405.099456045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-7-[(2R)-2-amino-2-phenylacetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-2.9842465413384374

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
405.425

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.787101614623854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338954501407238

> <JCHEM_PKA_STRONGEST_BASIC>
7.4383533699090165

> <JCHEM_POLAR_SURFACE_AREA>
139.03

> <JCHEM_REFRACTIVITY>
99.89980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephaloglycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00689

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cephaloglycin

> <SYNONYMS>
Cefaloglicina; Cefaloglycine; Cefaloglycinum

> <BRANDS>
Kafocin

$$$$


name: 690
definition_checksum: af6833f565ea97ad51ac1971d92087c8
format: sdf
definition:
690
  Mrv0541 02231214562D          

 27 29  0  0  0  0            999 V2000
    5.2302   -2.7288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    0.3999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    0.6014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5376   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826   -0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00690

> <SMILES>
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

> <INCHI_KEY>
InChIKey=SAADBVWGJQAEFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.220640768421966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.151368285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClFN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
387.878

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
107.54460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurazepam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00690

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Flurazepam

> <SYNONYMS>
Flurazepam; Flurazépam; Flurazepamum

> <BRANDS>
Dalmadorm; Dalmadorm medium; Dalmane; Felison; Flunox; Sompan; Valdorm

> <SALTS>
Flurazepam Hydrochloride

$$$$


name: 691
definition_checksum: 3f2c2b0a11689c80df6499cd6e5b3b9f
format: sdf
definition:
691
  Mrv0541 02231214562D          

 36 38  0  0  1  0            999 V2000
    3.0790    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    2.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6744    2.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    3.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  1  0  0  0  0
  6 32  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 15  9  1  6  0  0  0
 17  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00691

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=CC(OC)=C(OC)C=C2C[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55409291253267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
498.236601452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H34N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.5021216796848502

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
498.5681

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462317868464526

> <JCHEM_PKA_STRONGEST_BASIC>
5.195653535338283

> <JCHEM_POLAR_SURFACE_AREA>
114.40000000000002

> <JCHEM_REFRACTIVITY>
132.88219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moexipril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00691

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Moexipril

> <SYNONYMS>
Moexiprilum

> <BRANDS>
Univasc

> <SALTS>
Moexipril Hydrochloride

$$$$


name: 692
definition_checksum: 1efad6b3e867bfaf8f85c8aac95d3da5
format: sdf
definition:
692
  Mrv0541 02231214562D          

 21 23  0  0  0  0            999 V2000
    2.0894   -2.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00692

> <SMILES>
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=MRBDMNSDAVCSSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366165054899653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
281.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5151081762943854

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
281.3523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779238140625477

> <JCHEM_PKA_STRONGEST_BASIC>
9.018893958878193

> <JCHEM_POLAR_SURFACE_AREA>
47.86

> <JCHEM_REFRACTIVITY>
84.25130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phentolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00692

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phentolamine

> <SYNONYMS>
Fentolamina; Phentolamin; Phentolamine; Phentolaminum; Vesomax

> <BRANDS>
OraVerse; Regitin; Regitina; Regitine; Rogitine; Vigamed

> <SALTS>
Phentolamine Mesylate

$$$$


name: 693
definition_checksum: 56bcb6f2e74a7a4a321f58cd79df8402
format: sdf
definition:
693
  Mrv0541 02231214562D          

 25 29  0  0  0  0            999 V2000
    4.1660   -0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    1.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    1.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00693

> <SMILES>
OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

> <INCHI_KEY>
InChIKey=GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13670573386322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
332.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.8803428233333337

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
332.3063

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.32163026838164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013046515911

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0213957096868755

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
91.22010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00693

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluorescein

> <SYNONYMS>
3,6-fluorandiol; 3',6'-dihydroxyfluoran; 9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone; 9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one; C.I. Solvent Yellow 94; D and C Yellow No. 7; D&C Yellow No. 7; Fluoreszein; Japan Yellow 201; Resorcinolphthalein; Solvent Yellow 94; Yellow fluorescein

> <BRANDS>
AK-FLUOR; Fluorescite

> <SALTS>
Fluorescein disodium

$$$$


name: 694
definition_checksum: 2260e6803793073edb754abb31e2f87f
format: sdf
definition:
694
  Mrv0541 02231214562D          

 38 42  0  0  1  0            999 V2000
    4.9342    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -2.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188   -2.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3345    0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    2.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1771   -1.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1771   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2341    1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    2.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8054    1.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7958    0.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3765   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8284   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  6  0  0  0
 21  4  1  1  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  1  0  0  0  0
 10 38  1  0  0  0  0
 20 11  1  1  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  1  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00694

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94465268518259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
527.179146153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.7336931410305372

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
527.5199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.022501103540638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530939095303156

> <JCHEM_PKA_STRONGEST_BASIC>
8.935714482162204

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
132.89149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daunorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00694

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Daunorubicin

> <SYNONYMS>
Daunomycin; Daunorubicin; Daunorubicina; Daunorubicine ; Daunorubicinum; Rubidomycin

> <BRANDS>
Cerubidin; Cerubidine; Cérubidine; Daunoblastin; Daunoblastina; Daunorrubicina; DaunoXome; Maxidauno

> <SALTS>
Daunorubicin Hydrochloride

$$$$


name: 695
definition_checksum: d15c81731534a4ebbf2438760dfdecc8
format: sdf
definition:
695
  Mrv0541 02231214562D          

 21 22  0  0  0  0            999 V2000
    1.6500    1.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00695

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

> <INCHI_KEY>
InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.554962070679892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.007719869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11ClN2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.7484020586666662

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
330.744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.830331077568443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251508005612837

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5214274626562094

> <JCHEM_POLAR_SURFACE_AREA>
122.63000000000001

> <JCHEM_REFRACTIVITY>
77.47420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furosemide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00695

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Furosemide

> <SYNONYMS>
Frusemide; Furosemid; Furosemida; Furosemidu; Furosemidum

> <BRANDS>
Diurapid; Diurin; Diurmessel; Eutensin; Frumex; Frusenex; Frusol; Furo-Puren; Lasix; Seguril

$$$$


name: 696
definition_checksum: 892fe07006e523bfc30bb08c9d986c46
format: sdf
definition:
696
  Mrv0541 02231214562D          

 45 52  0  0  1  0            999 V2000
    3.6245    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    3.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -1.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -1.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -4.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    1.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5335    1.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0622    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    2.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1959    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    0.2737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6997    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -1.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3347   -2.2359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1468   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0672   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -3.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    4.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
 17  8  1  6  0  0  0
  8 24  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 33  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  1  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  1  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  1  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 38  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  2  0  0  0  0
 32 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  2  0  0  0  0
 36 39  2  0  0  0  0
 38 42  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00696

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.68506242853522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
581.263819255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H35N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.597697310346601

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
581.6615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.635502175693672

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695263245586666

> <JCHEM_PKA_STRONGEST_BASIC>
7.780484014775068

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
160.16779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergotamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00696

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ergotamine

> <SYNONYMS>
Ergotamin; Ergotamina; Ergotamine; Ergotaminum

> <BRANDS>
Anervan; Antimigraine; Cafergot; Enxak; Ergam; Ergo-Kranit; Ergomar; Gynaemine; Wigrettes

> <SALTS>
Ergotamine Tartrate

$$$$


name: 697
definition_checksum: e892b93d45d343258ec65d13699e1f7d
format: sdf
definition:
697
  Mrv0541 02231214562D          

 16 18  0  0  0  0            999 V2000
    2.2413   -0.3751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.2002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -0.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00697

> <SMILES>
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.967974132435756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.018893678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8ClN5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.0246730729999998

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
253.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.494660778520409

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
64.7664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tizanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00697

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tizanidine

> <SYNONYMS>
Tizanidin; Tizanidina; Tizanidine; Tizanidinum

> <BRANDS>
Cimbrar; Musant; Myores; Navizan; Relaxkov; Sirdalid; Sirdalud; Sirdalud MR; Sizolan; Spaslax; Telzanine; Ternelin; Tizadin; Tizaflex; Tizalud; Tizan; Zanaflex; Zanpeak; Zitanid

> <SALTS>
Tizanidine Hydrochloride

$$$$


name: 698
definition_checksum: 5031a07b8e4f6cd9cf72300d7b82e589
format: sdf
definition:
698
  Mrv0541 02231214562D          

 17 18  0  0  0  0            999 V2000
    5.2848    1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929    1.4814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1423    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573    0.7277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6174    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00698

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=N/N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3-

> <INCHI_KEY>
InChIKey=NXFQHRVNIOXGAQ-OQFOIZHKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.752422612585807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.033819322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(Z)-[(5-nitrofuran-2-yl)methylidene]amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.2214499923333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
238.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.889070784163966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233153976788628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.227684112293222

> <JCHEM_POLAR_SURFACE_AREA>
120.72999999999999

> <JCHEM_REFRACTIVITY>
53.11409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofurantoin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00698

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitrofurantoin

> <SYNONYMS>
5-Nitrofurantoin; N-(5-Nitrofurfurylidene)-1-aminohydantoin

> <BRANDS>
Furabid; Furadantin; Macrobid; Macrodantin; Niftran; Siraliden; Urantoin; Urolong

$$$$


name: 699
definition_checksum: ad15f940e23fcdf02f9104fb411be538
format: sdf
definition:
699
  Mrv0541 02231214562D          

 32 36  0  0  1  0            999 V2000
    3.7918    4.1206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2796   -0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8143   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9940   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  8  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 29  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00699

> <SMILES>
[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@]1(C[C@@H](COC(=O)C1=CC(Br)=CN=C1)CN2C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

> <INCHI_KEY>
InChIKey=YSEXMKHXIOCEJA-FVFQAYNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08314320179508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
483.11575436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26BrN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6953249436666655

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
484.386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.137752026763765

> <JCHEM_POLAR_SURFACE_AREA>
56.59

> <JCHEM_REFRACTIVITY>
123.29739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicergoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00699

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nicergoline

> <SYNONYMS>
Nicergolin; Nicergolina; Nicergoline; Nicergolinum

> <BRANDS>
Sermion

$$$$


definition_checksum: cd96c7edd8857a5784071e2e82ddb1fa
format: sdf
definition:
  Mrv0541 04191212142D          

 32 37  0  0  1  0            999 V2000
    9.3804   -5.1874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3762   -6.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0933   -5.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466   -6.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586   -6.4185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6550   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677   -7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0841   -7.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0841   -6.4263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0975   -4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -5.1978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8013   -6.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5853   -6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0750   -5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937   -4.9466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4180   -4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736   -4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0072   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4585   -3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7976   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7959   -8.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130   -7.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -7.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637   -6.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013   -4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7971   -6.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7  4  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  2  3  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  6  0  0  0
 10 11  1  0  0  0  0
 20 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
  2  8  1  0  0  0  0
 24 25  2  0  0  0  0
  4  5  1  0  0  0  0
 24 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
  2 12  1  0  0  0  0
  5 28  2  0  0  0  0
 12 15  1  0  0  0  0
  8 29  1  1  0  0  0
 14 13  1  0  0  0  0
 12 30  1  1  0  0  0
 13  1  1  0  0  0  0
 14 31  1  1  0  0  0
  6  9  2  0  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00700

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])[C@@H](CC2=CC(=O)CC[C@]12C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79478208771363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.204238692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'R,2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.331412885333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
414.4914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.113572089829304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.183612891330253

> <JCHEM_POLAR_SURFACE_AREA>
82.19999999999999

> <JCHEM_REFRACTIVITY>
106.67769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eplerenone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00700

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eplerenone

> <SYNONYMS>
Epoxymexrenone

> <BRANDS>
INSPRA

$$$$


name: 701
definition_checksum: 1dcc7a165b805be8d4ad800320230a6c
format: sdf
definition:
701
  Mrv0541 02231214562D          

 35 37  0  0  1  0            999 V2000
    3.7935   -1.1931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    1.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    4.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
 11  2  1  1  0  0  0
 17  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12  9  1  1  0  0  0
  9 24  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 35  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00701

> <SMILES>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.60424163797374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
505.224656557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.426952677

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
505.627

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.241567005895977

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.614255356778301

> <JCHEM_PKA_STRONGEST_BASIC>
2.3863099248148067

> <JCHEM_POLAR_SURFACE_AREA>
131.19

> <JCHEM_REFRACTIVITY>
134.0815

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amprenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00701

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amprenavir

> <SYNONYMS>
Amprenavir; Amprénavir; Amprenavirum

> <BRANDS>
Agemerase; Agenerase; Prozei

$$$$


name: 703
definition_checksum: 00d9e6f54fa1b95a7ae563a329e14a97
format: sdf
definition:
703
  Mrv0541 02231214562D          

 14 14  0  0  0  0            999 V2000
    2.6437    0.8136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    0.1462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    1.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -0.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00703

> <SMILES>
CN1N=C(S\C1=N/C(C)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-

> <INCHI_KEY>
InChIKey=FLOSMHQXBMRNHR-DAXSKMNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17002056557853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.003781522

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8N4O3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.593433132

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
236.272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.433883629944784

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.058321873803521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6404575283873846

> <JCHEM_POLAR_SURFACE_AREA>
105.19

> <JCHEM_REFRACTIVITY>
51.29709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methazolamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methazolamide

> <SYNONYMS>
Metazolamida; Methazolamid; Méthazolamide; Methazolamidum

> <BRANDS>
Methazolamide; Naptazane; Neptazane

$$$$


name: 704
definition_checksum: 3c451853bb2efa2a14d0b28002559847
format: sdf
definition:
704
  Mrv0541 02231214562D          

 27 32  0  0  1  0            999 V2000
    1.9356   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6296   -0.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  7  2  1  1  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  6  0  0  0
  9 19  1  0  0  0  0
  9 27  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00704

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

> <INCHI_KEY>
InChIKey=DQCKKXVULJGBQN-XFWGSAIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.967038914412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.162708229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.3626752317227506

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
341.4009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580740243335221

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.391927458087206

> <JCHEM_PKA_STRONGEST_BASIC>
11.537658099298126

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
91.50150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naltrexone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00704

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Naltrexone

> <SYNONYMS>
Naltrexon; Naltrexona; Naltrexone; Naltrexonum

> <BRANDS>
Abernil; Adepend; Antaxon; Antaxone; Arrop; Depade; Dependex; Nalerona; Nalorex; Naltax; Naltrekson; Narcoral; Neksi; Nemexin; Opizone; Revez; Revia; Trexan; Vivitrol

> <SALTS>
Naltrexone Hydrochloride

$$$$


name: 705
definition_checksum: fb9b4f237f331be80145a2750bed3ddc
format: sdf
definition:
705
  Mrv0541 02231214562D          

 32 35  0  0  0  0            999 V2000
    2.3645    1.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    2.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -1.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00705

> <SMILES>
CC(C)NC1=C(N=CC=C1)N1CCN(CC1)C(=O)C1=CC2=C(N1)C=CC(NS(C)(=O)=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

> <INCHI_KEY>
InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01429787157529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
456.194359482

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(4-{3-[(propan-2-yl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.0243265383333338

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
456.561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406612246691395

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.392162229044283

> <JCHEM_PKA_STRONGEST_BASIC>
6.815334009265415

> <JCHEM_POLAR_SURFACE_AREA>
110.43

> <JCHEM_REFRACTIVITY>
126.64340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delavirdine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00705

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Delavirdine

> <SYNONYMS>
Delavirdin; Delavirdina; Delavirdine; Delavirdinum

> <BRANDS>
Rescriptor

> <SALTS>
Delavirdine mesylate

$$$$


