# compounds

definition_checksum: 273de394bcf9372438c6078ebb68c640
format: sdf
definition:
  Mrv0541 02231215062D          

 25 25  0  0  1  0            999 V2000
    8.5222   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -1.5065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4027   -1.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7375   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4826   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4990    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 10  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00917

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
InChIKey=XEYBRNLFEZDVAW-ARSRFYASSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99510239904402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
352.4651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140463108

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525644919

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
99.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinoprostone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00917

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dinoprostone

> <SYNONYMS>
PGE2

> <BRANDS>
Cervidil; Prepidil; Propess; Prostarmon E; PROSTIN; Prostin E2

$$$$


name: 918
definition_checksum: 8157a7c337ded2469cc44fba0d9a7847
format: sdf
definition:
918
  Mrv0541 02231215062D          

 23 25  0  0  0  0            999 V2000
    3.6703   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    1.6394    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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00918

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHI_KEY>
InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00585179084725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
335.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almotriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00918

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Almotriptan

$$$$


name: 919
definition_checksum: 44077804bc8e8f840ce2b6c87f1a087d
format: sdf
definition:
919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00919

> <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
InChIKey=UNFWWIHTNXNPBV-WXKVUWSESA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39375850665531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
332.158351132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H24N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.369337286793146

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
332.3496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.2837099858573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.576981246087254

> <JCHEM_PKA_STRONGEST_BASIC>
9.398081590100476

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spectinomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00919

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Spectinomycin

> <SYNONYMS>
Actinospectacina; Espectinomicina; SCM; Spectinomicina; Spectinomycine; Spectinomycinum

> <BRANDS>
Actinospectacin; Spectam; Togamycin; Trobicin

> <SALTS>
Spectinomycin Hydrochloride

$$$$


name: 920
definition_checksum: ccffc1ff47af82bf55778d0576552551
format: sdf
definition:
920
  Mrv0541 02231215062D          

 22 25  0  0  0  0            999 V2000
    1.9717    1.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00920

> <SMILES>
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
InChIKey=ZCVMWBYGMWKGHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61451824356662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.118734925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3478693229999994

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
309.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.299357282643564

> <JCHEM_PKA_STRONGEST_BASIC>
7.145918672338627

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
101.73400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketotifen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00920

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketotifen

> <SYNONYMS>
Ketotifene; Ketotifeno; Ketotifenum

> <BRANDS>
Totifen; Zaditen; Zaditor; Zasten

$$$$


name: 644073
definition_checksum: 871eae57de775495b0b90389c6f9bd21
format: sdf
definition:
644073
  Mrv0541 02231215062D          

 34 40  0  0  1  0            999 V2000
    4.3078   -2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9670   -1.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420   -1.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3796   -0.9678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7378   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3078    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 30  1  0  0  0  0
 18  3  1  1  0  0  0
  4 27  1  0  0  0  0
 12  5  1  1  0  0  0
  5 19  1  0  0  0  0
  5 22  1  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
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00921

> <SMILES>
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
InChIKey=RMRJXGBAOAMLHD-IHFGGWKQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11389565315854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
467.303558805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H41NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676903

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
467.6401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194792

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.503441933795022

> <JCHEM_PKA_STRONGEST_BASIC>
12.535459044638307

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
131.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-buprenorphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00921

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Buprenorphine

> <SYNONYMS>
(−)-buprenorphine; Buprenophine; Buprenorfina; Buprenorphinum

> <BRANDS>
Addnok; Buprenex; Buprigesic; Butrans; Morgesic; Norphin; Norspan; Probuphine; Subutex; Temgesic; Tidigesic

> <SALTS>
Buprenorphine Hydrochloride 

$$$$


name: 922
definition_checksum: cba2d05bdce80517e0226cebeffbb99c
format: sdf
definition:
922
  Mrv0541 02231215062D          

 21 22  0  0  1  0            999 V2000
    9.5092   -2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -2.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7947   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
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  4 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  3  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00922

> <SMILES>
C[C@@H]1CC(=O)NN=C1C1=CC=C(NN=C(C#N)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=WHXMKTBCFHIYNQ-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.667628399288695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.107259036

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyano-N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}methanecarbohydrazonoyl cyanide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.161618159333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
280.2847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.812153749237616

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.534338350334115

> <JCHEM_PKA_STRONGEST_BASIC>
4.907396004091678

> <JCHEM_POLAR_SURFACE_AREA>
113.42999999999998

> <JCHEM_REFRACTIVITY>
77.6308

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levosimendan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00922

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levosimendan

> <BRANDS>
Simdax

$$$$


name: 923
definition_checksum: 4b3b291841186cbf005e26012f03ae41
format: sdf
definition:
923
  Mrv0541 02231215062D          

 36 39  0  0  1  0            999 V2000
    6.8758   -0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.9358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042    1.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0167    0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302   -2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    2.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    0.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4221    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1613    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3837   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1936    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00923

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

> <INCHI_KEY>
InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26979258254666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
519.099472819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N7O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.1718964072936227

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
519.554

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.256887845588176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5509232683719976

> <JCHEM_PKA_STRONGEST_BASIC>
9.139995132696953

> <JCHEM_POLAR_SURFACE_AREA>
193.63

> <JCHEM_REFRACTIVITY>
139.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceforanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00923

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceforanide

> <SYNONYMS>
Ceforanido; Ceforanidum

$$$$


name: 924
definition_checksum: ca6ffc4653c507a50fd28dfd886185c1
format: sdf
definition:
924
  Mrv0541 02231215062D          

 21 23  0  0  0  0            999 V2000
    2.5993   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00924

> <SMILES>
CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3

> <INCHI_KEY>
InChIKey=JURKNVYFZMSNLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94643176140032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
275.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2E)-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.613013258333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
275.3874

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76073861606049

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
102.62380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclobenzaprine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00924

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclobenzaprine

> <SYNONYMS>
(3-Dibenzo[a,d]cyclohepten-5-ylidene-propyl)-dimethyl-amine; N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Δ5,γ-propylamine

> <BRANDS>
Amrix; FEXMID; Flexeril; Flexiban

> <SALTS>
Cyclobenzaprine Hydrochloride

$$$$


name: 925
definition_checksum: d4f82cfd91540967d388f555aeef9967
format: sdf
definition:
925
  Mrv0541 02231215062D          

 21 22  0  0  1  0            999 V2000
    5.2218   -0.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00925

> <SMILES>
CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3

> <INCHI_KEY>
InChIKey=QZVCTJOXCFMACW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09244520583415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.138992038

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.6397570586666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
303.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.970203783069623

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
88.91500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenoxybenzamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00925

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenoxybenzamine

> <SYNONYMS>
Fenossibenzamina; Fenoxibenzamina; Phenoxybenzaminum; POB

> <BRANDS>
Dibenzyline

> <SALTS>
Phenoxybenzamine Hydrochloride

$$$$


name: 927
definition_checksum: f3c926c26368031861663ed9b4dc6f7b
format: sdf
definition:
927
  Mrv0541 02231215062D          

 20 20  0  0  0  0            999 V2000
    6.3947   -0.0210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.3182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723    0.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -0.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119   -0.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    0.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096   -0.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534    0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  6 16  2  3  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00927

> <SMILES>
NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

> <INCHI_KEY>
InChIKey=XUFQPHANEAPEMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01687830007093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
337.044934829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15N7O2S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.9500904702381257

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
337.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287258902282503

> <JCHEM_PKA_STRONGEST_BASIC>
8.378934871867624

> <JCHEM_POLAR_SURFACE_AREA>
175.83

> <JCHEM_REFRACTIVITY>
80.462

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pepcid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00927

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Famotidine

> <SYNONYMS>
Famotidina; Famotidinum

> <BRANDS>
Amfamox; Antodine; Confobos; Cronol; Digervin; Dispromil; Duovel; Durater; Famocid; Famosan; Famotep; Famox; Famoxal; Famtac; Famulcer; Fanosin; Fluxid; Gaster; Lecedil; Motiax; Mylanta AR; Notidin; Nulceran; Panalba; Pepcid; Pepcid AC; Pepcid RPD; Pepcidin; Pepcidine; Pepdine; Pepfamin; Quamatel; Renapepsa; Rubacina; Sedanium-R; Supertidine; Tairal; Tipodex; Ulfagel; Ulfamid; Ulgarine; Vagostal

$$$$


name: 928
definition_checksum: 0c47810611f97e4ca97561d4a760c5fb
format: sdf
definition:
928
  Mrv0541 02231215062D          

 17 18  0  0  1  0            999 V2000
    4.1497   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.0607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0697   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7678    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.8993    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
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 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
 13  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00928

> <SMILES>
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.495491785582875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.080769514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.065332952

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
244.2047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93287832032706

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551469540858907

> <JCHEM_PKA_STRONGEST_BASIC>
-0.381533241656815

> <JCHEM_POLAR_SURFACE_AREA>
140.97

> <JCHEM_REFRACTIVITY>
52.1932

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azacitidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00928

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Azacitidine

> <SYNONYMS>
Azacitidina; Azacitidinum

$$$$


name: 929
definition_checksum: 4a2c1f94a732eff2175baa7d34ec39c4
format: sdf
definition:
929
  Mrv0541 02231215062D          

 27 27  0  0  1  0            999 V2000
   10.1452   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6931   -1.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3606   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1056   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00929

> <SMILES>
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1

> <INCHI_KEY>
InChIKey=OJLOPKGSLYJEMD-URPKTTJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.377895510563874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.8577550579999986

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
382.5341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.426349684612113

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680622594807385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.950334136392576

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
107.87979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
misoprostol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00929

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Misoprostol

> <SYNONYMS>
Misoprostolum

$$$$


name: 71388
definition_checksum: 168d5c8865d4ff29c365bd9bf278bce8
format: sdf
definition:
71388
  Mrv0541 02231215062D          

 69 60  0  0  0  0            999 V2000
   -0.2062   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0916   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
A    7
''\n0 1''
A   16
''\n0 1''
A   25
''\n0 1''
A   34
''\n0 1''
M  CHG  8   8   1   9  -1  17   1  18  -1  26   1  27  -1  35   1  36  -1
M  CHG  2  65   1  69  -1
M  STY  5   1 SRU   2 SRU   3 SRU   4 SRU   5 SRU
M  SCN  1   1 HT 
M  SAL   1  4   1   2   3   4
M  SDI   1  4   -0.7549    0.5868   -0.7549   -2.2280
M  SDI   1  4    2.3548   -2.2280    2.3548    0.5868
M  SDI   1  4   -0.5460   -1.4968   -0.5460   -0.5068
M  SBL   1  3   4   6   5
M  SMT   1 n
M  SCN  1   2 HT 
M  SAL   2  4  10  11  12  13
M  SDI   2  4    4.1106    0.7073    4.1106   -2.1075
M  SDI   2  4    7.2203   -2.1075    7.2203    0.7073
M  SDI   2  4    4.3196   -1.3763    4.3196   -0.3863
M  SBL   2  3  11  13  12
M  SMT   2 n
M  SCN  1   3 HT 
M  SAL   3  4  19  20  21  22
M  SDI   3  4    9.0312    0.9135    9.0312   -1.9013
M  SDI   3  4   12.1409   -1.9013   12.1409    0.9135
M  SDI   3  4    9.2402   -1.1701    9.2402   -0.1801
M  SBL   3  3  18  20  19
M  SMT   3 n
M  SCN  1   4 HT 
M  SAL   4  4  28  29  30  31
M  SDI   4  4   13.7455    0.9724   13.7455   -1.8424
M  SDI   4  4   16.8552   -1.8424   16.8552    0.9724
M  SDI   4  4   13.9545   -1.1112   13.9545   -0.1212
M  SBL   4  3  25  27  26
M  SMT   4 n
M  SCN  1   5 HT 
M  SAL   5  4  46  45  43  44
M  SDI   5  4    4.0076   -5.4519    4.0076   -8.3168
M  SDI   5  4    7.2485   -8.3168    7.2485   -5.4519
M  SDI   5  4    4.2166   -7.1731    4.2166   -6.1831
M  SBL   5  3  40  35  39
M  SMT   5 n
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00930

> <JCHEM_FORMAL_CHARGE>
0

> <DRUGBANK_ID>
DB00930

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colesevelam

> <BRANDS>
CholestaGel; Lodalis; Welchol

> <SALTS>
Colesevelam hydrochloride

$$$$


name: 931
definition_checksum: 9da883d7a1783a34d193863eed0bbf42
format: sdf
definition:
931
  Mrv0541 02231215062D          

 32 35  0  0  1  0            999 V2000
    4.8066    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927   -1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    1.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    1.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8066    0.4558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4927   -0.7325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1787   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0984   -0.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868   -0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 13  2  1  6  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  2  0  0  0  0
  7 28  2  0  0  0  0
  8 30  1  0  0  0  0
 15  9  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00931

> <SMILES>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,13-15,17,25,27,29,32H,1H2,2-3H3,(H2,23,31)/t10-,13?,14-,15+,17+,22+/m1/s1

> <INCHI_KEY>
InChIKey=IWFHNYCDKMICPE-LKTMJOCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06610392576466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
442.13761569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.4763370029843788

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
442.4187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.750110500081376

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207877697719158

> <JCHEM_PKA_STRONGEST_BASIC>
6.159159053007751

> <JCHEM_POLAR_SURFACE_AREA>
178.45999999999998

> <JCHEM_REFRACTIVITY>
111.57109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-4,4a,5,5a-tetrahydro-2H-tetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00931

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methacycline

$$$$


name: 932
definition_checksum: 1a0183cd924964a0864930ccaa83e67d
format: sdf
definition:
932
  Mrv0541 02231215072D          

 42 45  0  0  1  0            999 V2000
    5.2224   -1.6905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.0550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.7530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5094    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5574    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0325    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6825    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7 21  1  0  0  0  0
 10 31  1  0  0  0  0
 11 37  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00932

> <SMILES>
CCC[C@@]1(CCC2=CC=CC=C2)CC(=O)C([C@H](CC)C2=CC(NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)=CC=C2)=C(O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36,38H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1

> <INCHI_KEY>
InChIKey=NZPXPXAGXYTROM-FYBSXPHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.306488222530206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
602.206227481

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H33F3N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(1R)-1-[(2R)-6-hydroxy-4-oxo-2-(2-phenylethyl)-2-propyl-3,4-dihydro-2H-pyran-5-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.814358602666668

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
602.664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.837460347555121

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.956315951648602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2995759069429247

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
163.55739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tipranavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00932

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tipranavir

> <BRANDS>
Aptivus

$$$$


name: 933
definition_checksum: a9ab27bab96cd1f83d7504ef70dd2b01
format: sdf
definition:
933
  Mrv0541 02231215072D          

 26 29  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
    6.7586   -0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    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
    2.4206    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00933

> <SMILES>
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
InChIKey=SLVMESMUVMCQIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83188202921023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
386.148654844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N2OS2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5745034059999994

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
386.574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35915678816086

> <JCHEM_PKA_STRONGEST_BASIC>
8.191346147016775

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
115.12530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoridazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00933

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mesoridazine

> <SYNONYMS>
10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine; 2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine; Thioridazine Thiomethyl Sulfoxide; thioridazine-2-sulfoxide; TPS-23

> <BRANDS>
Lidanar; Lidanil; Serentil

> <SALTS>
Mesoridazine mesilate

$$$$


name: 934
definition_checksum: 2f364a003424e2f13b4be357a964456f
format: sdf
definition:
934
  Mrv0541 02231215072D          

 21 24  0  0  0  0            999 V2000
    5.3052   -1.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6204   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446    1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  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
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00934

> <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

> <INCHI_KEY>
InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.57280054214088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2(7),3,5,9(14),10,12-hexaen-1-yl}propyl)amine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.372104774333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
277.4033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.542802753774973

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maprotiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00934

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Maprotiline

> <SYNONYMS>
Maprotilina; Maprotilinum; Maprotylina

> <SALTS>
Maprotiline Hydrochloride

$$$$


name: 935
definition_checksum: 6daa943431820e3fdc6120648000a0a6
format: sdf
definition:
935
  Mrv0541 02231215072D          

 19 20  0  0  0  0            999 V2000
    2.0930    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -2.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -1.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00935

> <SMILES>
CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)

> <INCHI_KEY>
InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64030111183132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.032315205208703

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
260.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.906928467098338

> <JCHEM_PKA_STRONGEST_BASIC>
10.149300298695183

> <JCHEM_POLAR_SURFACE_AREA>
44.62

> <JCHEM_REFRACTIVITY>
79.79849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymetazoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00935

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxymetazoline

> <SYNONYMS>
Oximetazolinum; Oxymethazoline; Oxymetozoline

> <BRANDS>
Afrin; Dristan 12-Hour; Duramist Plus; Genasal Nasal Spray Up to 12 Hour Relief; Iliadin; Mucinex Full Force; Mucinex Moisture Smart; Neo-Synephrine 12 Hour Spray; Nezeril; Nostrilla 12 Hour Nasal Decongestant; OcuClear; Vicks Sinex 12 Hour Nasal Spray; Vicks Sinex 12 Hour Ultra Fine Mist for Sinus Relief; Visine L.R.

> <SALTS>
Oxymetazoline hydrochloride

$$$$


name: 936
definition_checksum: cddc6b34dbf3ce7504c08d22d45a4c79
format: sdf
definition:
936
  Mrv0541 02231215072D          

 10 10  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00936

> <SMILES>
OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <INCHI_KEY>
InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.814587378035249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
138.1207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicyclic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00936

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salicylic acid

> <SYNONYMS>
2-Carboxyphenol; 2-Hydroxybenzoic acid; O-carboxyphenol; O-hydroxybenzoic acid

> <BRANDS>
Compound W; Dr. Scholl's Callus Removers; Dr. Scholl's Corn Removers; Dr. Scholl's Wart Remover Kit; Duofil Wart Remover; Duoplant; Ionil Plus shampoo; Keralyt; Salonil; Stridex

$$$$


name: 937
definition_checksum: 94323820e5188f296dadea2e46a50f44
format: sdf
definition:
937
  Mrv0541 02231215072D          

 15 15  0  0  1  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    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
    3.0790   -2.0625    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
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00937

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.124410458659263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
205.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-1-phenylpropan-1-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7047719746666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
205.2961

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.427207749681955

> <JCHEM_PKA_STRONGEST_BASIC>
7.441676162944761

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
63.880900000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylpropion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00937

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Diethylpropion

> <SYNONYMS>
(±)-diethylpropion; 1-phenyl-2-diethylamino-1-propanone; alpha-Benzoyltriethylamine; alpha-Diethylaminopropiophenone; Amfepramone; Amfepramonum; Anfepramona; Diethylcathinone

> <BRANDS>
Anorex; Dobesin; Frekentine; Linea; Moderatan; Neobes; Nobesine; Prefamone; Regenon; Tenuate; Tepanil; Tylinal

> <SALTS>
Diethylpropion Hydrochloride

$$$$


name: 938
definition_checksum: 6053f762bfb48cff82b4c880db47d192
format: sdf
definition:
938
  Mrv0541 02231215072D          

 30 31  0  0  1  0            999 V2000
    7.8089    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    6.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  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 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  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>
DB00938

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

> <INCHI_KEY>
InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59519997365934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
415.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H37NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.6146962067229897

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
415.5656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.18049423738092

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.116023889198962

> <JCHEM_PKA_STRONGEST_BASIC>
9.404292511622396

> <JCHEM_POLAR_SURFACE_AREA>
81.95

> <JCHEM_REFRACTIVITY>
122.39040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salmeterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00938

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salmeterol

> <SYNONYMS>
Salmeterolum

> <BRANDS>
Aeromax Diskus; Arial; Salmetedur; Serevent

$$$$


name: 939
definition_checksum: 214ed0bfa47d7785548212b0e73657d1
format: sdf
definition:
939
  Mrv0541 02231215072D          

 19 20  0  0  0  0            999 V2000
    1.6500   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    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
    2.3645   -1.3654    0.0000 C   0  0  0  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
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    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
    4.5080    1.5222    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
    5.2224    0.2846    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
    3.0791    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00939

> <SMILES>
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43958493021026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.016684015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11Cl2NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
6.092265241333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
296.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.052354040679607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.786930003597555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6275604973318707

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
76.45120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meclofenamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00939

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Meclofenamic acid

> <SYNONYMS>
Acide meclofenamique; Acido meclofenamico; Acidum meclofenamicum; Meclofenamate

> <BRANDS>
Ethos; Eucome; Meclofenamate Sodium; Meclomen

$$$$


name: 940
definition_checksum: 0604903fb001820378fc03a61afc5f95
format: sdf
definition:
940
  Mrv0541 02231215072D          

 25 27  0  0  0  0            999 V2000
    4.5640   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.8705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  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
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00940

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=GZHFODJQISUKAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.441282814345854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
340.191268703

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H26NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl){2-[(9H-xanthen-9-yl)carbonyloxy]ethyl}azanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.46935640547174495

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
340.436

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098024207528262

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185977386005042

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
110.41690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methantheline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00940

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methantheline

> <SYNONYMS>
Methanthelinium; Methanthelinum

> <BRANDS>
Banthine; Vagantin

> <SALTS>
Methantheline Bromide

$$$$


name: 941
definition_checksum: fdf156373c71e1152dcdf77793caf1fb
format: sdf
definition:
941
  Mrv0541 02231215072D          

 40 44  0  0  0  0            999 V2000
    6.5583    7.4543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5004    3.0979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5583    8.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    5.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    9.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    9.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   10.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970   10.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    7.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00941

> <SMILES>
CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2.C2H6/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;1-2/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;1-2H3/q+2;

> <INCHI_KEY>
InChIKey=UUNOBWWOFTYQRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
60.4582454798638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
532.381749546

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C38H48N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium; ethane

> <JCHEM_LOGP>
-0.28401380361015754

> <JCHEM_MASS>
532.8011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.241712272742802

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.639652281414666

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
184.49359999999982

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(9H-fluoren-9-yldimethylaminio)hexyl]-N,N-dimethyl-9H-fluoren-9-aminium; ethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00941

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexafluronium

> <SYNONYMS>
Hexafluorenium

> <SALTS>
Hexafluronium bromide

$$$$


name: 942
definition_checksum: 659e15323c954d8bf7e1baa0152c77b9
format: sdf
definition:
942
  Mrv0541 02231215072D          

 21 23  0  0  1  0            999 V2000
    1.9058    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  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
 11 17  2  0  0  0  0
 11 18  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 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00942

> <SMILES>
OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
InChIKey=SWRUZBWLEWHWRI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.783554719779175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
287.4397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029634547864

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606162

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycrimine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00942

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cycrimine

> <BRANDS>
Pagitane

> <SALTS>
Cycrimine hydrochloride

$$$$


name: 943
definition_checksum: 4721dc22726a8c044221f2c7bbc16b57
format: sdf
definition:
943
  Mrv0541 02231215072D          

 15 16  0  0  1  0            999 V2000
    3.7465   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  2  0  0  0  0
  7  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00943

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1CC[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

> <INCHI_KEY>
InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.858874948562367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.1882264563333331

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
211.2178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.673301594378366

> <JCHEM_PKA_STRONGEST_BASIC>
0.1760531801028753

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
52.24020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zalcitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00943

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zalcitabine

> <SYNONYMS>
DDC; DDCYD; Dideoxycytidine

$$$$


name: 944
definition_checksum: 3f9a2513b9d8b62a2b09052e199df14d
format: sdf
definition:
944
  Mrv0541 02231215072D          

 40 41  0  0  0  0            999 V2000
    9.8294   13.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   12.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   15.7743    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3991    1.3365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1150   12.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    8.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    9.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   16.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   13.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 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
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 28  2  0  0  0  0
 20 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00944

> <SMILES>
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

> <INCHI_KEY>
InChIKey=RWZVPVOZTJJMNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48727748756866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
556.398856172

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C32H52N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-3-{[methyl(10-{methyl[3-(trimethylazaniumyl)phenoxycarbonyl]amino}decyl)carbamoyl]oxy}anilinium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4187553209434927

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MASS>
556.7797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
185.7105999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demarcarium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00944

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Demecarium

> <BRANDS>
Humorsol; Tonilen; Tosmilen

> <SALTS>
Demecarium bromide

$$$$


name: 945
definition_checksum: 3dfa4980a8c91314c1d98dbabc01bbdc
format: sdf
definition:
945
  Mrv0541 02231215072D          

 13 13  0  0  0  0            999 V2000
    3.0791   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00945

> <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.095252032618916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)benzoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
44.4466

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00945

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetylsalicylic acid

> <SYNONYMS>
2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoic acid; Acetylsalicylate; Acide acétylsalicylique; ácido acetilsalicílico; Acidum acetylsalicylicum; ASA; Aspirin; Azetylsalizylsäure; o-acetoxybenzoic acid; O-acetylsalicylic acid; o-carboxyphenyl acetate; Polopiryna

> <BRANDS>
Acenterine; Acetophen; Adiro; Aspergum; Aspirin; Aspro; Bayer Aspirin; Easprin; Ecotrin; Entrophen; Nu-seals; Rhodine; Solprin; Solprin acid; St. Joseph Aspirin for Adults; Tasprin

$$$$


definition_checksum: 0e470979eaa3975e92bf91db5b0344c1
format: sdf
definition:
  Mrv0541 04191212152D          

 21 23  0  0  0  0            999 V2000
   -3.1527    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.6777    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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00946

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

> <INCHI_KEY>
InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.918673803084125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.735323604666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
280.3178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.438633009678774

> <JCHEM_PKA_STRONGEST_BASIC>
-6.543541921575128

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenprocoumon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00946

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenprocoumon

> <SYNONYMS>
Fenprocumone; Phenprocoumarol; Phenprocoumarole; Phenprocoumone; Phenprocumone

> <BRANDS>
Falithrom; Marcoumar; Marcumar

$$$$


definition_checksum: e085d1c72d13b25a5e4124753a1c0b62
format: sdf
definition:
  Mrv0541 04191212152D          

 43 46  0  0  1  0            999 V2000
    6.9377  -11.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -11.8238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3666  -13.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -13.0613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0811  -12.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0811  -10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -10.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -11.8238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7956  -10.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5802  -10.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5802  -12.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0651  -11.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087  -13.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2245  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6534  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3679  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0824  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7969  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5113  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -13.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2258  -12.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6547  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3692  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0837  -13.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -13.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6712  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962  -12.3469    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5126  -13.0613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982  -14.2988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3815  -14.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7937   -9.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7956  -10.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  1  6  0  0  0
 13 20  1  6  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 15 42  1  1  0  0  0
 14 43  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00947

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])C2[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1

> <INCHI_KEY>
InChIKey=VWUXBMIQPBEWFH-LQKBAPIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63515097400807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
606.316607085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H47F5O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,11S,14S,15S)-15-methyl-9-{9-[(4,4,5,5,5-pentafluoropentane)sulfinyl]nonyl}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.57184088

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
606.771

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377686077764185

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.320842869407338

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839987606223197

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
155.33699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,11S,14S,15S)-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00947

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fulvestrant

$$$$


name: 948
definition_checksum: fca129204098002ccd10ec4a49d70b71
format: sdf
definition:
948
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    7.6202   -0.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.5480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -1.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037   -1.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  1  0  0  0
 12 24  1  0  0  0  0
 25 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00948

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=YPBATNHYBCGSSN-VWPFQQQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49914225343978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
539.114454181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N5O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-{[(3-methanesulfonyl-2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.8415241573333339

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
539.582

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.419862294284583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654833781647

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9403001768537065

> <JCHEM_POLAR_SURFACE_AREA>
173.5

> <JCHEM_REFRACTIVITY>
124.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidin-1-yl)carbonylamino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00948

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mezlocillin

$$$$


name: 949
definition_checksum: 40c814f4af0381b6725feb7132c0a037
format: sdf
definition:
949
  Mrv0541 02231215072D          

 17 17  0  0  0  0            999 V2000
    3.0791    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    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
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  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
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00949

> <SMILES>
NC(=O)OCC(COC(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
InChIKey=WKGXYQFOCVYPAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.517405044317194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
238.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-phenylpropyl carbamate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6795679436666664

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
238.2399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.460661108821839

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.982561981985281

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
59.58680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00949

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Felbamate

$$$$


name: 950
definition_checksum: 908c55c0fe4bc1ed7d88829c472e1b82
format: sdf
definition:
950
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    3.4115    3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    4.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4740    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    4.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7115    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  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
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00950

> <SMILES>
CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)

> <INCHI_KEY>
InChIKey=RWTNPBWLLIMQHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.417120065594055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
501.287908741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
2.9385009869991623

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
501.6564

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19564234596055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040438214053872

> <JCHEM_PKA_STRONGEST_BASIC>
9.010501448307204

> <JCHEM_POLAR_SURFACE_AREA>
80.99999999999999

> <JCHEM_REFRACTIVITY>
147.98460000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fexofenadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00950

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fexofenadine

> <SYNONYMS>
Carboxyterfenadine; Terfenadine acid metabolite; Terfenadine carboxylate; Terfenadine-COOH

> <BRANDS>
Allegra; Fastofen; Fexidine; Telfast; Vifas

$$$$


name: 951
definition_checksum: c10d6a6a1d873a1fb90f74d077cfb860
format: sdf
definition:
951
  Mrv0541 02231215072D          

 10 10  0  0  0  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00951

> <SMILES>
NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)

> <INCHI_KEY>
InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.211068752970714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.058911861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.6902620096666666

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
137.1393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605501981551239

> <JCHEM_PKA_STRONGEST_BASIC>
3.3508081159530896

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
37.46360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoniazid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00951

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoniazid

> <SYNONYMS>
4-pyridinecarbohydrazide; INH; Isonicotinic acid hydrazide; Isonicotinic hydrazide; Isonicotinohydrazide; Isonicotinylhydrazine

> <BRANDS>
Nicozid; Nidrazid; Nydrazid; Rimicid; Rimifon; Servizid; Tibinide

$$$$


name: 952
definition_checksum: d540e93c225a0ac16843346a925722ff
format: sdf
definition:
952
  Mrv0541 02231215072D          

 23 25  0  0  0  0            999 V2000
    3.0791   -0.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010    1.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5003    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 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00952

> <SMILES>
CNS(=O)(=O)CCC1=CC2=C(NC=C2C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

> <INCHI_KEY>
InChIKey=AMKVXSZCKVJAGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00236193067244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.440624933

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
335.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.113643722273398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.549356572949735

> <JCHEM_PKA_STRONGEST_BASIC>
9.182862337667046

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
94.25720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naratriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00952

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Naratriptan

$$$$


name: 953
definition_checksum: 113e717e33bf79c75c72ea17b6699cd3
format: sdf
definition:
953
  Mrv0541 02231215082D          

 20 22  0  0  0  0            999 V2000
    6.5944   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7215    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00953

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3

> <INCHI_KEY>
InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.99984918373008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
269.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.7678793143333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
269.3449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.235220374974688

> <JCHEM_PKA_STRONGEST_BASIC>
9.55729800100579

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
93.1323

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rizatriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00953

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rizatriptan

> <SYNONYMS>
Risatriptan

$$$$


name: 954
definition_checksum: cf9a4908efbe34cea8d48305a063e384
format: sdf
definition:
954
  Mrv0541 02231215082D          

 58 61  0  0  1  0            999 V2000
    9.2512   -1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -2.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273   -3.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    0.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6819   -2.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -3.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    1.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8696   -2.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165   -2.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -2.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.2051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8225   -1.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0877   -2.6058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5436   -0.9795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6590   -2.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3801   -2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572   -0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9514   -2.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9650   -1.3331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2376   -2.2286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8496    0.2696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6861   -0.9325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0318   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997   -0.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4443   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2182   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9551   -2.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -2.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8015   -2.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4209    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922    0.3166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0939   -2.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2982    1.5657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -0.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0193    1.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5384    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    1.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4834    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4098   -2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1361   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  1 26  1  0  0  0  0
 24  2  1  6  0  0  0
 37  2  1  1  0  0  0
 21  3  1  1  0  0  0
 23  4  1  1  0  0  0
  5 27  1  0  0  0  0
  5 39  1  0  0  0  0
 28  6  1  6  0  0  0
 40  6  1  1  0  0  0
  7 37  1  0  0  0  0
  7 46  1  0  0  0  0
  8 40  1  0  0  0  0
  8 49  1  0  0  0  0
  9 35  1  0  0  0  0
  9 53  1  0  0  0  0
 38 10  1  6  0  0  0
 42 11  1  1  0  0  0
 11 56  1  0  0  0  0
 12 39  2  0  0  0  0
 47 13  1  1  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 17 15  1  1  0  0  0
 15 26  1  0  0  0  0
 41 16  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  0  0  0  0
 19 30  1  6  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  6  0  0  0
 23 27  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 34  1  6  0  0  0
 26 35  1  6  0  0  0
 27 36  1  6  0  0  0
 28 32  1  0  0  0  0
 32 39  1  0  0  0  0
 32 44  1  1  0  0  0
 36 48  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 50  1  6  0  0  0
 45 46  1  0  0  0  0
 46 51  1  1  0  0  0
 47 49  1  0  0  0  0
 49 52  1  6  0  0  0
 53 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00954

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@@H]([C@@H]2C)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,39+,40-,41-,42-/m1/s1

> <INCHI_KEY>
InChIKey=WLOHNSSYAXHWNR-PBIGORBISA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
91.5907100555792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
834.545305214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H78N2O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,6R,7R,8R,9R,10R,12R,13S,15R,17R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.9477376196666683

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
835.0737

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.965988088224563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485339549152581

> <JCHEM_PKA_STRONGEST_BASIC>
9.126451864275456

> <JCHEM_POLAR_SURFACE_AREA>
196.33

> <JCHEM_REFRACTIVITY>
212.95349999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,6R,7R,8R,9R,10R,12R,13S,15R,17R)-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-2,10-dihydroxy-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00954

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dirithromycin

$$$$


definition_checksum: 13d4de5898fb397ce2ee10a6dc141cf3
format: sdf
definition:
  Mrv0541 04191212152D          

 33 35  0  0  1  0            999 V2000
   22.8551   -9.9908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5710   -9.5822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1417   -9.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5751   -8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2886  -10.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1429   -8.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4258   -9.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6962  -11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0028   -9.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4364   -8.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6962  -12.0503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4122  -10.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7114  -10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4407   -7.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4121  -12.4612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9802  -12.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315  -11.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1492   -7.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7226   -7.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1314  -12.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1518   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7191   -6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0097   -7.4980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5483  -12.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9737  -12.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4337   -5.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8638   -5.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5806   -6.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8449  -10.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4051  -13.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1196  -13.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8584   -8.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8584   -7.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 10  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  6  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
 30 31  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00955

> <SMILES>
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@H](O)[C@@H](NC)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
50.89479748367021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
475.300598691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H41N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-3-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.529179202333335

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
475.5795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.158490160294495

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49329724631664

> <JCHEM_PKA_STRONGEST_BASIC>
9.966703005943142

> <JCHEM_POLAR_SURFACE_AREA>
199.73000000000002

> <JCHEM_REFRACTIVITY>
119.8439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netilmicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00955

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Netilmicin

> <SYNONYMS>
1-N-Ethylsisomicin

$$$$


name: 956
definition_checksum: df8b8badb6a306dba9c4baf29a12f6f5
format: sdf
definition:
956
  Mrv0541 02231215082D          

 25 29  0  0  1  0            999 V2000
    1.9356   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -1.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.8462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -1.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.7903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7 12  1  0  0  0  0
  7 24  1  6  0  0  0
  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00956

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.049349966841675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
299.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-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>
2.13

> <JCHEM_LOGP>
1.9603039676666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
299.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.002748689731906

> <JCHEM_PKA_STRONGEST_BASIC>
8.605500302826659

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
82.74470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocodone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00956

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Hydrocodone

> <SYNONYMS>
Dihydrocodeinone; Hidrocodona; Hydrocodon; Hydrocodonum; Hydrocone; Hydroconum; Idrocodone

> <BRANDS>
Reprexain; Zohydro

$$$$


name: 957
definition_checksum: b423018f650dab788552caa78e0eac1f
format: sdf
definition:
957
  Mrv0541 02231215082D          

 31 34  0  0  1  0            999 V2000
    8.7053    0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5431   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -1.9791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069   -2.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    0.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2563   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5418   -1.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8274   -0.7012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0369    0.3753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5418    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -1.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5550   -1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4583    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    1.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1266    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -1.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159   -1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989   -0.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  1  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  6  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  1  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  3  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00957

> <SMILES>
[H][C@@]12CC[C@@](OC(C)=O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CC\C(C=C3CC[C@@]21[H])=N/O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=KIQQMECNKUGGKA-NMYWJIRASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82406406020445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5E,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-(hydroxyimino)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.112401798666667

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
369.4971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46612800448324

> <JCHEM_PKA_STRONGEST_BASIC>
3.1146409641686694

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
104.9987

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norgestimate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00957

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norgestimate

> <SYNONYMS>
Dexnorgestrel Acetime; Norgestimato; Norgestimatum

$$$$


definition_checksum: 3d68795b08cf73469226e5ab4296ef64
format: sdf
definition:
 
  Mrv0541 02231215082D          
 
 13 12  0  0  0  0            999 V2000
   11.6665   -8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -8.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8332   -8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2086   -5.6886    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -7.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768   -7.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9088   -6.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9505   -8.0578    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
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6 10  2  0  0  0  0
  4  1  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00958

> <SMILES>
N.N.O=C1O[Pt]OC(=O)C11CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2

> <INCHI_KEY>
InChIKey=OLESAACUTLOWQZ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.055097888564017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.044481331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O4Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione diamine

> <JCHEM_LOGP>
1.0637

> <JCHEM_MASS>
371.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.640943692954232

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
29.006900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00958

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carboplatin

> <SYNONYMS>
CBDCA; cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II)

$$$$


name: 959
definition_checksum: cd024ed6e3156d0dbd114a46adb27d7e
format: sdf
definition:
959
  Mrv0541 02231215082D          

 30 33  0  0  1  0            999 V2000
    6.6263    1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9696    1.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.3368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    1.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.9007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.3425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3614    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 12  2  1  1  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  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
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00959

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=VHRSUDSXCMQTMA-PJHHCJLFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.840025421626194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
374.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5600090206666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
374.4706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864333590415907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584675034147896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513561321432883

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.04189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylprednisolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00959

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methylprednisolone

> <SYNONYMS>
(6α,11β)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione; 1-dehydro-6α-methylhydrocortisone; Methylprednisolon; Methylprednisolonum; Metilprednisolona

> <BRANDS>
A-METHAPRED; Depo-Medrol; Medrate; Medrol; Medrone; Meprolone; Solomet; Solu-Medrol; Urbason

$$$$


name: 960
definition_checksum: 997c70a6ef13977e0b12f1cf1f6ce637
format: sdf
definition:
960
  Mrv0541 02231215082D          

 18 19  0  0  1  0            999 V2000
    4.5080   -0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  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>
DB00960

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

> <INCHI_KEY>
InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.267063591268215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
248.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-3-(1H-indol-4-yloxy)propyl](propan-2-yl)amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6929811656666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
248.3208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.657561492295873

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086726064454854

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166355475218

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
71.46200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pindolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00960

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pindolol

> <BRANDS>
Betapindol; Blockin L; Blocklin L; Calvisken; Decreten; Durapindol; Glauco-Visken; Pectobloc; Pinbetol; Prinodolol; Pynastin; Visken

$$$$


name: 961
definition_checksum: 9d39073ae7565c157b63fe423c5a399f
format: sdf
definition:
961
  Mrv0541 02231215082D          

 18 19  0  0  1  0            999 V2000
    4.5080   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   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
    4.5080    1.4438    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
    3.7935    2.6813    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
    3.7935    0.2063    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
    3.0791   -1.0313    0.0000 C   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
    2.3645   -1.4438    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
    2.3645   -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
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00961

> <SMILES>
CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)

> <INCHI_KEY>
InChIKey=INWLQCZOYSRPNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.607636461108108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
3.191619869666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
246.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623901615091178

> <JCHEM_PKA_STRONGEST_BASIC>
7.253864226422989

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
76.31970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00961

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mepivacaine

> <SYNONYMS>
1-methyl-2',6'-pipecoloxylidide; DL-Mepivacaine; Mepivacaina; Mepivacainum; N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide; N-(2,6-Dimethylphenyl)-1-methylpiperidine-2-carboxamide

> <BRANDS>
Carbocaine; Isocaine; Polocaine; Scandicaine; Scandonest Plain

> <SALTS>
Mepivacaine Hydrochloride

$$$$


name: 962
definition_checksum: 4bfae990cc4a9e9e31d1cbdf510226bd
format: sdf
definition:
962
  Mrv0541 02231215082D          

 23 25  0  0  0  0            999 V2000
    3.0791    3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3723   -3.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  3  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00962

> <SMILES>
CCN(C(C)=O)C1=CC=CC(=C1)C1=CC=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=HUNXMJYCHXQEGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09341454372763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
305.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{3-cyanopyrazolo[1,5-a]pyrimidin-7-yl}phenyl)-N-ethylacetamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.5348796856666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
305.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3021576634174695

> <JCHEM_POLAR_SURFACE_AREA>
74.28999999999999

> <JCHEM_REFRACTIVITY>
97.23639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zaleplon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00962

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Zaleplon

$$$$


name: 963
definition_checksum: ae8812569ce42a9e9a5fe92f0efba15a
format: sdf
definition:
963
  Mrv0541 02231215082D          

 20 21  0  0  0  0            999 V2000
    1.6500   -1.3654    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    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
    7.3659    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -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
    5.2224   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    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 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  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 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00963

> <SMILES>
NC1=C(CC(O)=O)C=CC=C1C(=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

> <INCHI_KEY>
InChIKey=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93101847388133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
333.000055902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12BrNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.660173814

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
334.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.40587910205938

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8071339684445986

> <JCHEM_PKA_STRONGEST_BASIC>
1.5886730056386378

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
80.2643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromfenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00963

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bromfenac

> <BRANDS>
Bromday; Duract; Prolensa; Xibrom

> <SALTS>
Bromfenac sodium

$$$$


name: 964
definition_checksum: ba0c83300db73aa272b4953c69f1f73d
format: sdf
definition:
964
  Mrv0541 02231215082D          

 15 16  0  0  0  0            999 V2000
    1.6500    0.1653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    2.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    1.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00964

> <SMILES>
NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)

> <INCHI_KEY>
InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27230762347962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.028251754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6561627496666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
245.109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478662277748036

> <JCHEM_POLAR_SURFACE_AREA>
62.44

> <JCHEM_REFRACTIVITY>
63.78920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apraclonidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00964

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Apraclonidine

> <SYNONYMS>
Apraclonidina; Apraclonidinum

> <BRANDS>
Iopidine

> <SALTS>
Apraclonidine Hydrochloride

$$$$


name: 966
definition_checksum: 2dbf0f0fbddf7532e88ddbceacd2ce85
format: sdf
definition:
966
  Mrv0541 02231215082D          

 39 44  0  0  0  0            999 V2000
   10.5580    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    1.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7256   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2381    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6600    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9547    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2110    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3018    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  2  0  0  0  0
  3  7  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
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  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 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00966

> <SMILES>
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

> <INCHI_KEY>
InChIKey=RMMXLENWKUUMAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61416121349462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
514.236876224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H30N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.040852203862813

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
514.6169

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6459569629207307

> <JCHEM_PKA_STRONGEST_BASIC>
6.128050434619358

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
164.48879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telmisartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00966

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Telmisartan

> <BRANDS>
Micardis

$$$$


name: 967
definition_checksum: 4552ef53fa6ea0442d9136fb7998701a
format: sdf
definition:
967
  Mrv0541 02231215082D          

 22 25  0  0  0  0            999 V2000
    1.6500    1.6844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    0.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00967

> <SMILES>
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

> <INCHI_KEY>
InChIKey=JAUOIFJMECXRGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35062039939022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.123676325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.968537941333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
310.821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.729122040669644

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
101.03880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desloratadine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00967

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Desloratadine

> <SYNONYMS>
Descarboethoxyloratadine

> <BRANDS>
Aerius; Claramax; Clarinex; NeoClarityn

$$$$


definition_checksum: 49747204aa0e777192374d2984bb426b
format: sdf
definition:
  Mrv0541 01121421192D          

 15 15  0  0  0  0            999 V2000
    9.7846   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9279   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -5.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -4.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  2  0  0  0  0
  2 12  1  0  0  0  0
 12  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  6  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00968

> <SMILES>
C[C@](N)(CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/s2

> <INCHI_KEY>
InChIKey=CJCSPKMFHVPWAR-UEQNJFAPNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73358916638329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
211.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
211.2145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.791399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00968

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methyldopa

> <SYNONYMS>
(S)-(-)-alpha-Methyldopa; 3-Hydroxy-alpha-methyl-L-tyrosine; Alpha medopa; alpha-Methyl dopa; Alphamethyldopa; AMD; L-alpha-Methyldopa; L-Methyl Dopa; α-methyl-L-dopa

> <BRANDS>
Aldomet; Aldometil; Aldomin; Dopamet; Hypolag; Medomet; Medopren; Novomedopa; Nu-Medopa

> <SALTS>
Methyldopa sesquihydrate

$$$$


name: 969
definition_checksum: bba23c8ac84c5a7a7bbd0346e5e2aea5
format: sdf
definition:
969
  Mrv0541 02231215082D          

 22 25  0  0  0  0            999 V2000
    4.2709   -1.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -1.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7481   -0.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357   -1.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00969

> <SMILES>
CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)

> <INCHI_KEY>
InChIKey=JSWZEAMFRNKZNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51709086196463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-1-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.2119007720000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
294.351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.315838762552861

> <JCHEM_PKA_STRONGEST_BASIC>
6.809476550701925

> <JCHEM_POLAR_SURFACE_AREA>
53.92

> <JCHEM_REFRACTIVITY>
86.40540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alosetron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00969

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Alosetron

> <SALTS>
Alosetron Hydrochloride

$$$$


definition_checksum: caa64a9dc96136662c8e4797891a3457
format: sdf
definition:
  Mrv0541 04191212152D          

 92 98  0  0  0  0            999 V2000
    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 O   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 N   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   -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
    2.1434   -0.4125    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  2  2  0  0  0  0
  3  2  1  0  0  0  0
 15  4  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
 16  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 58  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 23 18  1  0  0  0  0
 22 18  2  0  0  0  0
 20 19  2  0  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 51 25  2  0  0  0  0
 25 52  1  0  0  0  0
 26 49  1  6  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 48 28  2  0  0  0  0
 43 28  1  0  0  0  0
 29 53  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 31 34  1  1  0  0  0
 35 31  1  0  0  0  0
 33 32  1  0  0  0  0
 47 35  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 50 53  2  0  0  0  0
 54 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 56  1  1  0  0  0
 56 55  1  0  0  0  0
 56 57  1  0  0  0  0
 59 58  1  6  0  0  0
 60 59  1  0  0  0  0
 61 59  1  0  0  0  0
 86 60  2  0  0  0  0
 60 87  1  0  0  0  0
 61 84  1  1  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 83 63  2  0  0  0  0
 78 63  1  0  0  0  0
 64 88  1  0  0  0  0
 65 64  1  0  0  0  0
 66 64  1  0  0  0  0
 67 65  1  0  0  0  0
 68 66  1  0  0  0  0
 66 69  1  6  0  0  0
 70 66  1  0  0  0  0
 68 67  1  0  0  0  0
 82 70  2  0  0  0  0
 71 70  1  0  0  0  0
 72 71  1  0  0  0  0
 73 71  1  0  0  0  0
 74 72  1  0  0  0  0
 75 74  2  0  0  0  0
 76 74  1  0  0  0  0
 77 76  1  0  0  0  0
 78 76  1  0  0  0  0
 78 79  1  1  0  0  0
 80 79  1  0  0  0  0
 81 79  1  0  0  0  0
 85 88  2  0  0  0  0
 89 87  1  0  0  0  0
 88 89  1  0  0  0  0
 89 91  1  6  0  0  0
 91 90  1  0  0  0  0
 91 92  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00970

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1

> <INCHI_KEY>
InChIKey=RJURFGZVJUQBHK-IIXSONLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
129.20305434085913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1254.628474764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C62H86N12O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-N,9-N-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
-0.09688245333333306

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
1255.417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.098483446604181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.516916377159324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12943168000481753

> <JCHEM_POLAR_SURFACE_AREA>
355.53999999999996

> <JCHEM_REFRACTIVITY>
326.17160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
actinomycin D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00970

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dactinomycin

> <SYNONYMS>
Dactinomicina; Dactinomycine; Dactinomycinum; Meractinomycin

> <BRANDS>
Cosmegen; Lyovac Cosmegen

$$$$


definition_checksum: 76b558434dc1056c1d813fae841a489b
format: sdf
definition:
  Mrv0541 02231215082D          

  2  1  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00971

> <SMILES>
S=[Se]

> <INCHI_IDENTIFIER>
InChI=1S/SSe/c1-2

> <INCHI_KEY>
InChIKey=VIDTVPHHDGRGAF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.0968720030106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
111.888592518

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
SSe

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfaneselone

> <JCHEM_LOGP>
0.5301

> <JCHEM_MASS>
111.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.5487

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenium sulfide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00971

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Selenium Sulfide

> <SYNONYMS>
Selenium sulphide

> <BRANDS>
Exsel Lotion Shampoo; Glo-Sel; Head & Shoulders Intensive Treatment; Selsun Blue; Versel Lotion

$$$$


name: 972
definition_checksum: 1d8e6aa69204b203eedea2dc218f835f
format: sdf
definition:
972
  Mrv0541 02231215082D          

 27 30  0  0  1  0            999 V2000
    2.0447   -3.0338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1021   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00972

> <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

> <INCHI_KEY>
InChIKey=MBUVEWMHONZEQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.539291345321864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
381.160790112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.041263461333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
381.898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.876474536708875

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
110.51540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azelastine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00972

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azelastine

> <SYNONYMS>
Azelastina; Azelastinum

> <BRANDS>
Astepro

> <SALTS>
Azelastine Hydrochloride

$$$$


name: 973
definition_checksum: 81d6c4fab9470708eef7f91bf3cec65a
format: sdf
definition:
973
  Mrv0541 02231215082D          

 30 33  0  0  1  0            999 V2000
    1.6500    0.2834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    3.8558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5335   -0.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9419    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    0.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2479   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
 14  4  1  1  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  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
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  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>
DB00973

> <SMILES>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

> <INCHI_KEY>
InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64226474732217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
409.148949953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21F2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.559127928333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
409.4252

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.443302513576896

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484298994388533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0422882951353873

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
108.86170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ezetimibe

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00973

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ezetimibe

> <BRANDS>
Ezedoc; Ezetib; Ezetrol; Zetia; Zient

$$$$


name: 974
definition_checksum: e4389c91c5a6506fe9f9593ab3d5a64d
format: sdf
definition:
974
  Mrv0541 02231215092D          

 20 19  0  0  0  0            999 V2000
    2.8075    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    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
    5.6655   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    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
    4.9509    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 N   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
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    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
    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
    3.5220    1.6500    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
    2.8075   -0.4125    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
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00974

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.63729534894252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-5.221794972590923

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
292.2426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.356139248167197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
62.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00974

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Edetic Acid

> <SYNONYMS>
EDTA; Ethylenediaminetetraacetate; Ethylenediaminetetraacetic acid; N,N'-1,2-Ethane diylbis-(N-(carboxymethyl)glycine)

> <BRANDS>
Cheladrate; Diso-Tate; Endrate; Uni Wash

> <SALTS>
Edetate calcium disodium; Edetate disodium

$$$$


name: 975
definition_checksum: 3586ada72a10d937c02bd1fa04f9cf64
format: sdf
definition:
975
  Mrv0541 02231215092D          

 36 39  0  0  0  0            999 V2000
   10.7229    0.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    0.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -2.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  2  0  0  0  0
 10 26  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 28  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00975

> <SMILES>
OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2

> <INCHI_KEY>
InChIKey=IZEKFCXSFNUWAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93560309238033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
504.317251808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.8063892579999996

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
504.6256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.397674874739518

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.971635374201803

> <JCHEM_PKA_STRONGEST_BASIC>
6.587026987047743

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
142.77939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipyridamole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00975

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dipyridamole

> <SYNONYMS>
Dipyridamine; Dipyudamine; Dypyridamol

> <BRANDS>
Agilease; Cardoxin; Cleridium 150; Curantyl; Persantin; Persantine

$$$$


name: 976
definition_checksum: ac8608921a456446ba9258e8ac12f5b2
format: sdf
definition:
976
  Mrv0541 02231215092D          

 58 62  0  0  1  0            999 V2000
    2.3645   -0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397   -0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550    1.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273    0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    3.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    5.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    7.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1881   -0.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1937    0.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7742   -1.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5813    1.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4034    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8961   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -0.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2291    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494    0.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4090    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    0.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9314   -0.2164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1618   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.3030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7217   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -1.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8728    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    5.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    6.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    7.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
 24  3  1  6  0  0  0
 32  3  1  1  0  0  0
 20  4  1  1  0  0  0
  4 46  1  0  0  0  0
  5 32  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  2  0  0  0  0
 35  8  1  6  0  0  0
  9 37  2  0  0  0  0
 10 41  2  0  0  0  0
 16 11  1  6  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 36 12  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 48  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 52  2  0  0  0  0
 14 53  1  0  0  0  0
 15 56  2  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  1  0  0  0
 18 22  1  0  0  0  0
 18 28  1  6  0  0  0
 19 29  1  1  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  6  0  0  0
 24 30  1  0  0  0  0
 27 34  1  0  0  0  0
 29 40  1  0  0  0  0
 30 37  1  0  0  0  0
 30 42  1  1  0  0  0
 32 35  1  0  0  0  0
 34 44  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 38 45  1  1  0  0  0
 39 43  1  0  0  0  0
 43 47  1  1  0  0  0
 44 48  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00976

> <SMILES>
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1

> <INCHI_KEY>
InChIKey=LJVAJPDWBABPEJ-RMNISARHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
89.26623157269239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
811.473143325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H65N5O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.367185071582691

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
812.0037

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8316960906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838963958185415

> <JCHEM_PKA_STRONGEST_BASIC>
7.654524260411075

> <JCHEM_POLAR_SURFACE_AREA>
171.85000000000002

> <JCHEM_REFRACTIVITY>
214.68349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)imidazol-1-yl]butyl}-octahydrooxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00976

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Telithromycin

$$$$


definition_checksum: bf0aa90c0bc256cd417adcf808765ac5
format: sdf
definition:
  Mrv0541 10291314342D          

 25 28  0  0  0  0            999 V2000
    7.7254    1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971   -0.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5921    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  3  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
  5 23  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  6  0  0  0
  4 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00977

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

> <INCHI_IDENTIFIER>
InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2

> <INCHI_KEY>
InChIKey=BFPYWIDHMRZLRN-RHKZOZTBNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.53354161278888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
296.4034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethinyl estradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00977

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethinyl Estradiol

> <SYNONYMS>
17-ethinyl-3,17-estradiol; 17-ethinyl-3,17-oestradiol; 17-ethinylestradiol; 17alpha-Ethinyl estradiol; Ethinylestradiol; Ethinylestradiolum; Ethinyloestradiol; Ethynyl estradiol; Etinilestradiol

> <BRANDS>
Estinyl

$$$$


name: 978
definition_checksum: 0bdd1109cd58bc99a57948fab4d462d8
format: sdf
definition:
978
  Mrv0541 02231215092D          

 25 27  0  0  1  0            999 V2000
    4.9508   -1.0455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    1.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0455    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
    2.0929   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00978

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79721782595669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.139447899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19F2N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.38977589433377624

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
351.3479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.643254803392478

> <JCHEM_PKA_STRONGEST_BASIC>
8.69662158469314

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
90.11200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomefloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00978

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lomefloxacin

> <SYNONYMS>
LFLX; Lomefloxacine; Lomefloxacino; Lomefloxacinum

> <BRANDS>
Bareon; Maxaquin

> <SALTS>
Lomefloxacin hydrochloride

$$$$


name: 979
definition_checksum: 63c6509ebd82681592512e38957e5f1d
format: sdf
definition:
979
  Mrv0541 02231215092D          

 21 22  0  0  1  0            999 V2000
    6.0383    1.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00979

> <SMILES>
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

> <INCHI_KEY>
InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.505860790618726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.316218385666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
291.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186929918180127

> <JCHEM_PKA_STRONGEST_BASIC>
8.418048758319856

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-cyclopentolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00979

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclopentolate

> <SYNONYMS>
(±)-cyclopentolate; Ciclopentolato; Cyclopentolatum; α-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester; β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate

> <BRANDS>
AK-PENTOLATE; Bell Pentolate; Cyclogyl; Cylate; Mydrilate; Ocu-Pentolate; Pentolair

> <SALTS>
Cyclopentolate Hydrochloride

$$$$


name: 980
definition_checksum: fb7a0182b1539d1509df9224d5e5b72b
format: sdf
definition:
980
  Mrv0541 02231215092D          

 19 21  0  0  1  0            999 V2000
    2.1316    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0172   -2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -1.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6267    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00980

> <SMILES>
CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=YLXDSYKOBKBWJQ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.990198126417273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(8S)-1H,2H,6H,7H,8H-indeno[5,4-b]furan-8-yl]ethyl}propanamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5705583956666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
259.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822429841668786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40319387136005036

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
75.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ramelteon

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00980

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ramelteon

$$$$


name: 981
definition_checksum: de3ff802b861354be763f059368fd90c
format: sdf
definition:
981
  Mrv0541 02231215092D          

 21 23  0  0  1  0            999 V2000
    3.5651    0.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -0.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    0.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1240   -0.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7121   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6586    0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  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
  6 12  1  6  0  0  0
  7 21  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00981

> <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

> <INCHI_KEY>
InChIKey=PIJVFDBKTWXHHD-HIFRSBDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.618093581107985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.2325330733333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
275.3461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772488335318307

> <JCHEM_PKA_STRONGEST_BASIC>
6.585999039777742

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
78.39679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
physostigmine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00981

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Physostigmine

> <SYNONYMS>
Eserine

> <BRANDS>
Antilirium

> <SALTS>
Physostigmine Sulfate

$$$$


definition_checksum: fe94a6d015c15e00a9a6a68bba4f19b7
format: sdf
definition:
  Mrv0541 04191212162D          

 22 22  0  0  0  0            999 V2000
    0.0000    0.8250    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
    0.7145    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  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
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    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
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3 13  1  0  0  0  0
  4  3  2  0  0  0  0
 19  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 18 12  1  0  0  0  0
 15 12  1  0  0  0  0
 13 18  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00982

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-

> <INCHI_KEY>
InChIKey=SHGAZHPCJJPHSC-XFYACQKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.147962995987214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.014367711

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647744997455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.79079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
accutane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00982

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isotretinoin

> <BRANDS>
Absorica; Myorisan; ZENATANE

$$$$


name: 983
definition_checksum: d61d6c37a1bdf70e65704de6b8d06c27
format: sdf
definition:
983
  Mrv0541 02231215092D          

 25 26  0  0  1  0            999 V2000
    5.6655    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00983

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55917458324811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
344.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.0566727363571802

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
344.4049

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.208372164637407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607353493587993

> <JCHEM_PKA_STRONGEST_BASIC>
9.811207541594007

> <JCHEM_POLAR_SURFACE_AREA>
90.82

> <JCHEM_REFRACTIVITY>
97.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formoterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00983

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Formoterol

> <SYNONYMS>
Formoterolum

> <BRANDS>
Foradil; Foradile; Oxeze Turbuhaler; Oxis Turbuhaler; Perforomist

> <SALTS>
Formoterol fumarate

$$$$


name: 984
definition_checksum: 19ef862e1c6e57eab316ab98a52faeb0
format: sdf
definition:
984
  Mrv0541 02231215092D          

 34 38  0  0  1  0            999 V2000
    7.1363    0.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945   -0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994   -0.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -2.2158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -1.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.7269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.2214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3615   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -2.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 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>
DB00984

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

> <INCHI_KEY>
InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82944409440197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
406.250794954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H34O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.785410072666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MASS>
406.5571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278885236855498

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726056718914043

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
118.42909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nandrolone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00984

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Nandrolone phenpropionate

> <SYNONYMS>
19NTPP; Nadrolone phenylpropionate; Nandrolon phenylpropionate; Nandrolone phenylpionate; Nandrolone phenylpropionate; Norandrolone phenyl propionate; Norandrostenolone phenylpropionate; Nortestosterone phenylpropionate; NTPP

> <BRANDS>
Durabolin

$$$$


definition_checksum: 0bb622f619b968c29d60cb75c6c2923d
format: sdf
definition:
 
  Mrv0541 02231215092D          
 
 33 35  0  0  0  0            999 V2000
   20.7461   -9.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7461  -10.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544   -8.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9722   -8.9161    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   21.4544  -10.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9722  -10.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1764   -9.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544   -7.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4919   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1764   -9.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4544  -11.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9158   -8.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6627   -9.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9158  -10.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3451   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0637  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3485   -8.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6299  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0604  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0637   -8.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9147  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4907  -10.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4872  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4713   -8.5185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.1779   -8.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4707   -7.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  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
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  CHG  2   4  -1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00985

> <SMILES>
CN1C2=C([N-]C(Cl)=N2)C(=O)N(C)C1=O.C[NH+](C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)

> <INCHI_KEY>
InChIKey=DKHVTDUUNTVKOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.276146095035905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
469.188067494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide; [2-(diphenylmethoxy)ethyl]dimethylazanium

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
469.964

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
13.670000000000002

> <JCHEM_REFRACTIVITY>
90.94390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-1,3-dimethyl-2,6-dioxo-7H-purin-7-ide; [2-(diphenylmethoxy)ethyl]dimethylazanium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00985

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dimenhydrinate

> <BRANDS>
Dramamine; Driminate; Gravol; Vertirosan; Vomex A; Xamamina

$$$$


name: 986
definition_checksum: 36a2c2c52911fac3c29ba30eb8fb12e0
format: sdf
definition:
986
  Mrv0541 02231215092D          

 23 25  0  0  1  0            999 V2000
    3.9683    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.3172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2783    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00986

> <SMILES>
C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

> <INCHI_KEY>
InChIKey=ANGKOCUUWGHLCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.879872537584205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.206918767

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H28NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.4080879931384127

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
318.4305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533272276219833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315146706381445

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00986

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Glycopyrrolate

> <SYNONYMS>
Glycopyrronium bromide

> <BRANDS>
Acpan; Cuvposa; Glycate; Nodapton; Robanul; Robinal; Robinul; Robinul Forte; Tarodyl

$$$$


name: 987
definition_checksum: 32501cc76656e6f984aeeaef16060317
format: sdf
definition:
987
  Mrv0541 02231215092D          

 17 18  0  0  1  0            999 V2000
    4.1497   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -2.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    1.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0697   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4822   -0.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8947   -1.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3797   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    1.8993    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
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 15  2  0  0  0  0
 11  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00987

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.207755753933647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.085520541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
243.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933690929173128

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240935454827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5510800449087655

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
54.5448

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytarabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00987

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cytarabine

> <SYNONYMS>
1-beta-D-Arabinofuranosylcytosine; 4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone; Ara-C; Arabinofuranosyl Cytidine; Citarabina; Cytarabinum; Cytosine arabinoside; Cytosine-1-beta-D-arabinofuranoside; cytosine-β-D-arabinofuranoside

> <BRANDS>
Ara-C; Cytosar; Cytosar-U; Depocyt

$$$$


name: 988
definition_checksum: 8cafc4b45c6aac3ef052c1aef05724c1
format: sdf
definition:
988
  Mrv0541 02231215092D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00988

> <SMILES>
NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <INCHI_KEY>
InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21092686800737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
0.029550238796553663

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
153.1784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.925186084800895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007776384659529

> <JCHEM_PKA_STRONGEST_BASIC>
9.271456202535882

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
43.248200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00988

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dopamine

> <SYNONYMS>
Hydroxytyramin

> <SALTS>
Dopamine Hydrochloride

$$$$


name: 989
definition_checksum: b5621ddb36b84e61b2ebfefd8dedbe8d
format: sdf
definition:
989
  Mrv0541 02231215092D          

 18 18  0  0  1  0            999 V2000
    3.0791   -0.6188    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
    5.2224    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  2  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
    3.7935    2.2688    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
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    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
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    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
    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
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  5  3  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00989

> <SMILES>
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.533663159624247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4090931343333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
250.3367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.885242787893237

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
73.37060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivastigmine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00989

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rivastigmine

$$$$


name: 990
definition_checksum: 13cbd750a4b1f36fa4a8f2b706578693
format: sdf
definition:
990
  Mrv0541 02231215092D          

 25 28  0  0  1  0            999 V2000
    7.1359    2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    0.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3846   -0.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0989    1.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6700    0.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3846    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8795    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8795    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -0.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    0.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00990

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

> <INCHI_KEY>
InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70631178540259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyl-8-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.8661477783333345

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
296.4034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957293570563433

> <JCHEM_PKA_STRONGEST_BASIC>
-5.041593302107081

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
89.02689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exemestane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00990

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Exemestane

> <SYNONYMS>
Exemestano; Exemestanum

$$$$


name: 991
definition_checksum: 3413c15dd8c3e9ac6944bef4381f847c
format: sdf
definition:
991
  Mrv0541 02231215092D          

 22 24  0  0  0  0            999 V2000
    3.9298    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00991

> <SMILES>
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

> <INCHI_KEY>
InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.689301840890796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
293.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diphenyl-1,3-oxazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.463366851666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
293.3166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.953936803449895

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880169257249549

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
81.87930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaprozin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00991

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxaprozin

> <SYNONYMS>
Oxaprozina; Oxaprozine; Oxaprozinum

> <BRANDS>
Alvo; Daypro; Daypro Alta

$$$$


name: 992
definition_checksum: e4bbd55d3a0f215c0c97a01cc4506a06
format: sdf
definition:
992
  Mrv0541 02231215092D          

 10  9  0  0  0  0            999 V2000
    6.3793   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 N   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
    4.9504   -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
    2.8072    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
    7.0938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  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
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00992

> <SMILES>
COC(=O)CCC(=O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3

> <INCHI_KEY>
InChIKey=YUUAYBAIHCDHHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.546989368709982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
145.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-amino-4-oxopentanoate

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-0.8470932313333333

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
145.1564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.117232721001145

> <JCHEM_PKA_STRONGEST_BASIC>
7.83413391353094

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
35.216899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl aminolevulinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00992

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methyl aminolevulinate

> <SYNONYMS>
5-Aminolevulinic acid methyl ester; Aminolevulinic acid methyl ester

$$$$


name: 993
definition_checksum: 2e3fa0158b0212e6440bbbcb190de5c1
format: sdf
definition:
993
  Mrv0541 02231215092D          

 19 21  0  0  0  0            999 V2000
    3.6703   -0.0585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    2.5335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2672    1.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    1.7266    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -2.1210    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
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00993

> <SMILES>
CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

> <INCHI_KEY>
InChIKey=LMEKQMALGUDUQG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.258830779402988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.038193193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N7O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1731439576666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
277.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.645114889803738

> <JCHEM_PKA_STRONGEST_BASIC>
4.003157356049786

> <JCHEM_POLAR_SURFACE_AREA>
118.10000000000001

> <JCHEM_REFRACTIVITY>
70.94619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azathioprine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00993

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azathioprine

> <BRANDS>
Azamun; Azanin; Azasan; Imuran; Imurek; Imurel

> <SALTS>
Azathioprine Sodium

$$$$


name: 994
definition_checksum: 9c187c912ef448799c9b37eae58bfabb
format: sdf
definition:
994
  Mrv0541 02231215092D          

 42 45  0  0  1  0            999 V2000
    6.6349   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5781    1.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8836    1.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225    1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902    3.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111   -0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8601    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -3.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -2.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493    3.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095    0.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -1.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9203   -2.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3493   -2.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6349   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2426    1.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4356    0.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6551    0.3293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3808   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9684   -0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -0.4712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3986    1.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7308   -1.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433   -1.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7341    2.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5547    2.7237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4756    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7040    1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7308   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  1  0  0  0
 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 27  4  1  6  0  0  0
 33  4  1  6  0  0  0
 23  5  1  1  0  0  0
  6 30  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
 28  8  1  6  0  0  0
 32  9  1  6  0  0  0
 34 10  1  1  0  0  0
 37 11  1  1  0  0  0
 12 38  1  0  0  0  0
 39 13  1  6  0  0  0
 22 14  1  6  0  0  0
 24 15  1  6  0  0  0
 31 16  1  1  0  0  0
 36 17  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 38  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00994

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
InChIKey=PGBHMTALBVVCIT-VCIWKGPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
60.86944937466069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
614.312285588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H46N6O13

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-8.415177746000001

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
614.6437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
13.193966104089196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29108347065852

> <JCHEM_PKA_STRONGEST_BASIC>
9.968574453874519

> <JCHEM_POLAR_SURFACE_AREA>
353.10999999999996

> <JCHEM_REFRACTIVITY>
135.9002999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
framycetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00994

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Neomycin

> <BRANDS>
Myacyne; Mycifradin; Myciguent; Neo-Fradin; Neo-Rx; Neobiotic; Nivemycin

> <SALTS>
Neomycin Sulfate

$$$$


definition_checksum: c50d0ee1ff5ad95fa0a80c2bfeb5f931
format: sdf
definition:
 
  Mrv0541 04191212162D          

 32 32  0  0  1  0            999 V2000
   12.4870  -11.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2004  -10.6577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7701  -10.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2004   -9.8312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9139  -11.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701   -9.8312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0566  -11.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4870   -9.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105   -9.4195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0532   -9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9036   -8.5928    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   12.4879  -11.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0547   -8.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -8.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -7.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -8.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408  -10.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277  -11.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408   -9.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -12.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594  -11.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739  -13.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6180   -8.1803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6180   -7.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325   -9.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0470   -8.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9036   -6.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284  -10.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429  -11.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284   -9.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  9 11  1  0  0  0  0
  6  8  1  0  0  0  0
  1 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00995

> <SMILES>
CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1

> <INCHI_KEY>
InChIKey=AUJRCFUBUPVWSZ-XTZHGVARSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.643811253454494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
678.132666497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34AuO9PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-$l^{5}-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
-1.0202999999999993

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
678.484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.281821232024267

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
114.885

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
auranofin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00995

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Auranofin

> <BRANDS>
Ridaura

$$$$


name: 996
definition_checksum: 8776bc8f88c10bed4f9fc23a7cc32d20
format: sdf
definition:
996
  Mrv0541 02231215102D          

 12 12  0  0  0  0            999 V2000
    4.7934    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00996

> <SMILES>
NCC1(CC(O)=O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

> <INCHI_KEY>
InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.924949589301477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
171.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(aminomethyl)cyclohexyl]acetic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.2730330706628035

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
171.2368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.631304562358616

> <JCHEM_PKA_STRONGEST_BASIC>
9.91459783435351

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
46.328300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabapentin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00996

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gabapentin

> <SYNONYMS>
Gabapentine; Gabapentino; Gabapentinum

> <BRANDS>
Gralise

$$$$


name: 997
definition_checksum: 218149cd034f7f6aa4326ff25951ee45
format: sdf
definition:
997
  Mrv0541 02231215102D          

 39 43  0  0  1  0            999 V2000
    4.9345    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -2.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -2.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193   -2.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351    0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    2.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1774   -1.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1774   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2344    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8056    1.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7960    0.8533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3769   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3445   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3445   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1232   -1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0446    0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 19  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
 14  3  1  6  0  0  0
 22  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 35  1  0  0  0  0
 11 39  1  0  0  0  0
 21 12  1  1  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  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 29  1  1  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00997

> <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(=O)CO)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

> <INCHI_KEY>
InChIKey=AOJJSUZBOXZQNB-TZSSRYMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86646962582129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
543.174060775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.9164216415385819

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
543.5193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.02035317339782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530879900606058

> <JCHEM_PKA_STRONGEST_BASIC>
8.935690197370455

> <JCHEM_POLAR_SURFACE_AREA>
206.07

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00997

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doxorubicin

> <SYNONYMS>
14-hydroxydaunomycin; 14-hydroxydaunorubicine; Hydroxydaunorubicin

> <BRANDS>
Adriablastina; Adriamycin; Adriblastin; Caelyx; Doxil; Myocet; Rubex

> <SALTS>
Doxorubicin Hydrochloride

$$$$


name: 998
definition_checksum: e38344a7c42a6fdd832b15a80c77961c
format: sdf
definition:
998
  Mrv0541 02231215102D          

 18 20  0  0  1  0            999 V2000
    6.6612   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    1.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595   -1.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -0.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6956   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089   -1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  5  3  1  6  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00998

> <SMILES>
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=XPSQPHWEGNHMSK-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.552154348371012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
243.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0779760430000005

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
243.3043

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.269376698433437

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5361936626193

> <JCHEM_PKA_STRONGEST_BASIC>
10.421212164263157

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
71.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
frovatriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00998

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Frovatriptan

$$$$


name: 999
definition_checksum: a1663376b33afb9cca2037b168170110
format: sdf
definition:
999
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    2.8075    1.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360   -0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    1.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0455    0.0000 N   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
    4.9509    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 14 15  1  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>
DB00999

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NCNS(=O)(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

> <INCHI_KEY>
InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.351294097644047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.964474846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8ClN3O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.5756177763333332

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
297.739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.826927880529535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.087113445194948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.684926632999791

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
63.10960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrochlorothiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00999

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrochlorothiazide

> <SYNONYMS>
HCTZ

> <BRANDS>
Apo-hydro; Dichlotride; Esidrex; HydroDIURIL; Microzide

$$$$


name: 1000
definition_checksum: e5aecc9aa62624e966033647f67951ad
format: sdf
definition:
1000
  Mrv0541 02231215102D          

 24 26  0  0  1  0            999 V2000
    6.2365    0.4594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -2.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984   -1.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519   -0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    0.2044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    0.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2365   -0.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7214   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 10  7  1  1  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01000

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1(N)CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1

> <INCHI_KEY>
InChIKey=HGBLNBBNRORJKI-WCABBAIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.813095816532574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
341.140926929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(1-aminocyclohexane)amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.9145717180744428

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
341.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.077202392830863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.304205732178046

> <JCHEM_PKA_STRONGEST_BASIC>
8.450183681449174

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
84.2196

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-6-(1-aminocyclohexaneamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01000

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclacillin

> <SYNONYMS>
Ciclacilina; Ciclacillin; Ciclacilline; Ciclacillinum

> <BRANDS>
Bastcillin; Calthor; Citosarin; Cyclapen; Cyclapen-W; Syngacillin; Ultracillin; Vastcillin; Vipicil; Wybital; Wyvital

$$$$


name: 1001
definition_checksum: b4e33423439b9cb1e8c2fcde6742405f
format: sdf
definition:
1001
  Mrv0541 02231215102D          

 17 17  0  0  1  0            999 V2000
    3.5220    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01001

> <SMILES>
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <INCHI_KEY>
InChIKey=NDAUXUAQIAJITI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.858046828350428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.34441615099949047

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
239.3107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17970015088174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
albuterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01001

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Salbutamol

> <SYNONYMS>
Albuterol

> <BRANDS>
AccuNeb; Aerolin; Airomir; Asmol; Asthalin; Asthavent; ProAir; PROAIRHFA; Proventil; Salamol; Ventilan; Ventolin; Ventoline; VENTOLINHFA; Ventorlin; VoSpire; Xopenex

> <SALTS>
Salbutamol Sulfate

$$$$


name: 1002
definition_checksum: 572b8d7f96c3510f2cb9167d2a10c7bf
format: sdf
definition:
1002
  Mrv0541 02231215102D          

 21 22  0  0  1  0            999 V2000
    5.9370   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    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
    5.9370    2.2688    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
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    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
    2.3645    1.0313    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
    1.6500    1.4438    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
    3.7935   -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
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    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
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01002

> <SMILES>
CCCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.448141268605326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.515518884333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
288.4277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539229353206

> <JCHEM_PKA_STRONGEST_BASIC>
8.003403055870814

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levobupivacaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01002

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levobupivacaine

> <BRANDS>
Chirocaine

> <SALTS>
Levobupivacaine hydrochloride

$$$$


definition_checksum: 9e9508a938367a7d44c864976144b71a
format: sdf
definition:
  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
   -1.4036   -3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -5.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -5.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -3.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10 16  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 22  1  0  0  0  0
 17  1  2  0  0  0  0
 18  5  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 27  1  0  0  0  0
 23 13  2  0  0  0  0
 24 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 31  2  0  0  0  0
 30 25  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
  8  7  1  0  0  0  0
 28 32  2  0  0  0  0
 11 29  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01003

> <SMILES>
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.380974512822675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
468.069261354

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H16O11

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4770116999999996

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
468.3665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3784796797980388

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7736034775327054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.392627216117863

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
114.10670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cromolyn

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01003

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cromoglicic acid

> <SYNONYMS>
Acide Cromoglicique; Acido Cromoglicico; Acidum Cromoglicicum; Cromoglicate; Cromoglicic Acid; Cromoglycate; Cromolyn

> <BRANDS>
Aarane; Allergocrom; Colimune; Crolom; Cromo-Comod; Cromoptic; Gastrocrom; Gastrofrenal; Intal; Lomudal; Lomusol; Nalcrom; Opticrom; Opticron; Rynacrom; Vividrin

> <SALTS>
Sodium cromoglicate

$$$$


definition_checksum: 2a717ce6f61add6488640b97f47584d4
format: sdf
definition:
  Mrv0541 04111413432D          

 18 19  0  0  0  0            999 V2000
    2.8150   -1.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01004

> <SMILES>
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)

> <INCHI_KEY>
InChIKey=IRSCQMHQWWYFCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.154164573887854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
255.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.179902508666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
255.2306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.298583858244307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159807017663518

> <JCHEM_PKA_STRONGEST_BASIC>
1.7601277428844484

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
61.029300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancyclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01004

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ganciclovir

> <SYNONYMS>
2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol; 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine; GA2; Gancyclovir

> <BRANDS>
Cytovene; Cytovene IV; Vitrasert; Zirgan

> <SALTS>
Ganciclovir Sodium

$$$$


definition_checksum: eb0ea394b2452a3171625493553a67ed
format: sdf
definition:
  Mrv0541 02231215102D          

  5  4  0  0  0  0            999 V2000
    4.2363   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01005

> <SMILES>
NC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

> <INCHI_KEY>
InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.944994473280919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
76.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxyurea

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-1.3670155889999998

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
76.0547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9604954045192

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.140479514021132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909055692225128

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
14.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01005

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxyurea

> <SYNONYMS>
Carbamohydroxamic Acid; Carbamohydroximic Acid; Carbamoyl Oxime; Carbamyl Hydroxamate; Hydroxycarbamide; N-Carbamoylhydroxylamine; N-Hydroxyurea

> <BRANDS>
Droxia; Hydrea; Litalir; Onco-Carbide

$$$$


name: 1006
definition_checksum: ff49f81d8bec3e5a30cbc8cdef5b14d3
format: sdf
definition:
1006
  Mrv0541 02231215102D          

 22 24  0  0  0  0            999 V2000
    2.9558    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    2.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  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
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01006

> <SMILES>
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

> <INCHI_KEY>
InChIKey=HPJKCIUCZWXJDR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58909479310946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.101445377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.9354919133333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
285.3027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1733026282717627

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
94.4741

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
letrozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01006

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Letrozole

> <SYNONYMS>
Letrozol

> <BRANDS>
Femara

$$$$


name: 1007
definition_checksum: 00b0d011d7f75c1c9186788e8902f865
format: sdf
definition:
1007
  Mrv0541 02231215102D          

 23 25  0  0  1  0            999 V2000
    2.9557   -0.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4826    3.1613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.7808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01007

> <SMILES>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2

> <INCHI_KEY>
InChIKey=QXHHHPZILQDDPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83729826565817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.981416859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13Cl3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.298761608666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
387.711

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901447468

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
94.52850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01007

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tioconazole

> <SYNONYMS>
Tioconazol; Tioconazolum

> <BRANDS>
GyneCure; Monistat 1; Trosyd; Trosyl; Vagistat-1

$$$$


name: 1008
definition_checksum: 34ae0d142a5764194a94a068f5f1ca7b
format: sdf
definition:
1008
  Mrv0541 02231215102D          

 14 13  0  0  0  0            999 V2000
    7.3659    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    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
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01008

> <SMILES>
CS(=O)(=O)OCCCCOS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=COVZYZSDYWQREU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637829810018616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
246.02317956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methanesulfonyloxy)butyl methanesulfonate

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.7590282259999991

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
246.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
49.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
busulfan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01008

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Busulfan

> <SYNONYMS>
1,4-Bis(methanesulfonoxy)butane; 1,4-Butanediol dimethanesulfonate; 1,4-Dimesyloxybutane; 1,4-Dimethanesulfonoxybutane; Tetramethylene bis(methanesulfonate)

> <BRANDS>
Busilvex; Busulfex; Myléran; Myleran

$$$$


name: 1009
definition_checksum: 923090ec4c4cfb8f54ecd8530ec8d473
format: sdf
definition:
1009
  Mrv0541 02231215102D          

 19 20  0  0  1  0            999 V2000
    1.6500   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01009

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56281844636002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.613333421

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
254.2806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.882608970976492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.457434189163898

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
72.51560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoprofen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01009

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketoprofen

> <SYNONYMS>
2-(3-Benzoylphenyl)propionic acid; 3-Benzoyl-α-methylbenzeneacetic acid; 3-Benzoylhydratropic acid; m-Benzoylhydratropic acid

> <BRANDS>
Actron; Alrheumun; Capisten; Epatec; Fastum; Menamin; Orudis; Orudis KT; Orugesic; Oruvail; Oscorel; Profenid; Toprec

$$$$


name: 1010
definition_checksum: 9d3ba7d8acb3d6cd751aa97de02c9112
format: sdf
definition:
1010
  Mrv0541 02231215102D          

 12 12  0  0  0  0            999 V2000
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  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  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01010

> <SMILES>
CC[N+](C)(C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=VWLHWLSRQJQWRG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.147305361939644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
166.123189139

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H16NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-N,N-dimethylanilinium

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.9138073278050791

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
166.2401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593719906572751

> <JCHEM_PKA_STRONGEST_BASIC>
-6.093989467338674

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.4088

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edrophonium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01010

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Edrophonium

> <SYNONYMS>
3-hydroxy-N,N-dimethyl-N-ethylanilinium; EDR; Edrophonium Ion; Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium; N-ethyl-3-hydroxy-N,N-dimethylanilinium; N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium

> <BRANDS>
Antirex; Enlon; Enlon Plus; Reversol; Tensilon

> <SALTS>
Edrophonium Chloride

$$$$


name: 1011
definition_checksum: fb2fa369bc8cc7d619502bc6c5e30563
format: sdf
definition:
1011
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    1.7606    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01011

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

> <INCHI_KEY>
InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.98362875215483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
226.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2-bis(pyridin-3-yl)propan-1-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.028888880666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
226.2738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.865916228599408

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
65.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metyrapone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01011

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metyrapone

> <BRANDS>
Metopiron; Metopirone

$$$$


name: 1012
definition_checksum: 439c5bb9f2f0a84e83cedcac2cca6157
format: sdf
definition:
1012
  Mrv0541 02231215102D          

 26 28  0  0  1  0            999 V2000
    3.3001   -3.3143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -4.1394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6185    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01012

> <SMILES>
C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=VDHAWDNDOKGFTD-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90149138220502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.170434324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22F3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-(naphthalen-1-yl)ethyl]({3-[3-(trifluoromethyl)phenyl]propyl})amine

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.273197896000001

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MASS>
357.412

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.302811807684593

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
100.11730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinacalcet

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01012

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinacalcet

$$$$


definition_checksum: fdd2c565a02eacbb9e7520fafc47c795
format: sdf
definition:
  Mrv0541 01241411192D          

 34 37  0  0  0  0            999 V2000
    8.3346   -4.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3346   -5.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6399   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -5.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9017   -4.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9017   -5.2076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6399   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -3.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -5.6418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9017   -6.0760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -6.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -5.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -6.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -5.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -6.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -6.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -6.0760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -4.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1192   -5.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6041   -4.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1193   -4.1277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1148   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -2.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8224   -2.0586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9099   -4.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3376   -4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0545   -3.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6305   -3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
  2 20  1  6  0  0  0
  5 21  1  1  0  0  0
 22  2  1  0  0  0  0
  1  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  1  0  0  0
 26 29  1  0  0  0  0
 24 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01013

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

> <INCHI_IDENTIFIER>
InChI=1/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/s2

> <INCHI_KEY>
InChIKey=CBGUOGMQLZIXBE-KBUOYLHWNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28199169016095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
466.192230046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32ClFO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13S,14R,15S,17S)-14-(2-chloroacetyl)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.177822793000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
466.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.142723966133307

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.626671175517131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933955587767723

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
119.32229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temovate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01013

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clobetasol propionate

> <SYNONYMS>
21-chloro-9-fluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-propionate; clobetasol 17-propanoate; clobetasol 17-propionate

> <BRANDS>
Clobesol; Clobex; Cormax; Dermovate; Embeline; Embeline E; Olux; OLUX-E; Temovate; Temovate E

$$$$


definition_checksum: 2998c1d0206c5155475aba985bc83d5e
format: sdf
definition:
  Mrv0541 04191212162D          

 26 27  0  0  0  0            999 V2000
    7.2023  -23.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -23.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -23.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457  -22.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023  -24.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0615  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -23.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3471  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -22.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036  -19.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -23.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7760  -21.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181  -21.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167  -24.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4891  -21.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602  -21.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732  -23.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6325  -20.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0615  -19.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -24.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602  -21.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747  -22.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877  -24.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  1  2  0  0  0  0
  9 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11  2  2  0  0  0  0
 12  3  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  2  0  0  0  0
 19  5  1  0  0  0  0
 20  2  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  2  0  0  0  0
 23 13  2  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 26  6  1  0  0  0  0
 16 23  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01014

> <SMILES>
OC(=O)CCNC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+

> <INCHI_KEY>
InChIKey=IPOKCKJONYRRHP-FMQUCBEESA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98486676626132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.096085227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.172469480333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
357.3175

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7323069558352695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0649272543262662

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03339614995957785

> <JCHEM_POLAR_SURFACE_AREA>
148.65

> <JCHEM_REFRACTIVITY>
94.37320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
balsalazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01014

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Balsalazide

> <SYNONYMS>
Balsalazida; Balsalazido; Balsalazidum

> <BRANDS>
Colazal; Colazide; GIAZO

> <SALTS>
Balsalazide disodium

$$$$


name: 1015
definition_checksum: 499aeb36f1f29a14bf1d11b7b9c555ec
format: sdf
definition:
1015
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.0920    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01015

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.986434544882528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.7905493986666665

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
253.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.160732172136757

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717778683222775

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
64.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethoxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01015

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamethoxazole

> <SYNONYMS>
3-(p-Aminophenylsulfonamido)-5-methylisoxazole; 3-Sulfanilamido-5-methylisoxazole; 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide; SMX

> <BRANDS>
Gantanol; Sinomin

$$$$


name: 1016
definition_checksum: 2d12a497b265bf7dba9272842d560152
format: sdf
definition:
1016
  Mrv0541 02231215102D          

 33 35  0  0  0  0            999 V2000
    5.2224   -5.5689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.1564    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
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    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
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5689    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 31  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 18  1  0  0  0  0
  3 17  2  0  0  0  0
  6 26  2  0  0  0  0
  7 28  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  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
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01016

> <SMILES>
COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

> <INCHI_KEY>
InChIKey=ZNNLBTZKUZBEKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75337429229601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
493.143819418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28ClN3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.7911100480000006

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
494.004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.717745987330456

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320179892066342

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1594498864691096

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
126.9801

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01016

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glyburide

> <SYNONYMS>
Glibenclamida; Glibenclamide; Glibenclamidum

> <BRANDS>
Daonil; Delmide; Diabeta; Euglucon; Glynase; Micronase; Novo-Glyburide; Semi-Daonil

$$$$


definition_checksum: b3aa24478b9141a917d2c8393ca2eae5
format: sdf
definition:
  Mrv0541 04191212162D          

 35 38  0  0  1  0            999 V2000
   11.1613   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0192   -9.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -10.7884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7337   -9.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4481   -9.5509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4481  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626  -10.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -9.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481   -8.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047   -9.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7337  -11.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8758   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4469   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   -8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771   -9.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1613  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0192  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -11.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8771  -12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915  -10.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  6  0  0  0
 10 22  1  6  0  0  0
 13 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  2  0  0  0  0
 12 31  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01017

> <SMILES>
[H][C@@]12CC3=C(C(O)=CC=C3N(C)C)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

> <INCHI_KEY>
InChIKey=DYKFCLLONBREIL-KVUCHLLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89716919215125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
457.184900233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-3.334191589282488

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
457.4764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.451572683968626

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.255174634765047

> <JCHEM_PKA_STRONGEST_BASIC>
8.250042151008117

> <JCHEM_POLAR_SURFACE_AREA>
164.63000000000002

> <JCHEM_REFRACTIVITY>
122.54019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01017

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Minocycline

> <SYNONYMS>
7-Dimethylamino-6-demethyl-6-deoxytetracycline; Minociclina; Minocyclin; Minocyclinum

> <BRANDS>
Aknemin; Apo-Minocycline; Arestin; Dynacin; Klinomycin; Minocin; Minoderm; Minomycin; Minopen; Minox; Minoz; Solodyn; Vectrin; Ximino

> <SALTS>
Minocycline Hydrochloride

$$$$


definition_checksum: a100892a778ff2cf2339bc4ef1ec1575
format: sdf
definition:
 
  Mrv0541 02231215112D          
 
 15 15  0  0  0  0            999 V2000
   14.9998   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2821   -9.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929  -10.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106   -9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7106  -10.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787  -10.7407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4248   -9.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7071   -8.2649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8571   -9.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713  -10.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4248  -10.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393   -9.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251   -9.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393  -10.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01018

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)

> <INCHI_KEY>
InChIKey=INJOMKTZOLKMBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.74756627970052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
245.012267339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,6-dichlorophenyl)acetamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.7370317963333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
246.093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.937505810438758

> <JCHEM_PKA_STRONGEST_BASIC>
6.647665414541562

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
69.63409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanfacine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01018

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Guanfacine

> <SYNONYMS>
Guanfacina; Guanfacinum

> <BRANDS>
Estulic; Guanfacine; Intuniv; Tenex

> <SALTS>
Guanfacine Hydrochloride

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