# compounds

name: GT9
definition_checksum: ced04f80aa97a86b5e49f4afdf44c5cd
format: sdf
definition:
GT9
  Mrv0541 02241213412D          

 17 16  0  0  0  0            999 V2000
    3.4833    1.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7688   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6614    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07849

> <SMILES>
[H][C@](N)(CSCCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=NYQGIUKEPYHDNY-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.62939700873048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.160599739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H25NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(nonylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0384411575510633

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
247.397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5105572613764866

> <JCHEM_PKA_STRONGEST_BASIC>
9.142244542297542

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
69.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(nonylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-NONYL-CYSTEINE

$$$$


name: GTC
definition_checksum: 5b2a83dd6ffacaad68928ab87cfffca9
format: sdf
definition:
GTC
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
    0.4038   -0.2813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5532   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -0.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7092   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811    0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    0.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.4257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  6  0  0  0
  1  3  1  0  0  0  0
  1 16  1  1  0  0  0
  2 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  6  0  0  0
  3 17  1  1  0  0  0
  4  3  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11 14  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07850

> <SMILES>
[H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=DYLXWYPNDHPRPQ-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142107817574733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
227.072847365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.6662578986666663

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
227.283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.876173800461689

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.514686931582432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.401221303467427

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
58.5986

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid

$$$$


name: GVB
definition_checksum: a5cc47c3be6c70ce9ad1896251363c7c
format: sdf
definition:
GVB
  Mrv0541 02241213412D          

 26 28  0  0  0  0            999 V2000
    0.9367    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    2.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -2.5955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6511   -3.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -2.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -1.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 25  1  6  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07851

> <SMILES>
[H][C@]1(N)CCN(C[C@@]1([H])C1=CC(C)=CC=C1)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=DQJXBZGPJVSWFI-ROUUACIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37657565015408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.199428086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1036738606666665

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
326.4326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.641730724173422

> <JCHEM_POLAR_SURFACE_AREA>
47.72

> <JCHEM_REFRACTIVITY>
98.34740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE

$$$$


name: GVC
definition_checksum: ce46b77bdada50f34606bcf90f8df9c3
format: sdf
definition:
GVC
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
   -1.1994    2.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825    1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.8428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -2.5226    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    2.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07852

> <SMILES>
CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=CZTNDZALWLHXBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.951885310673262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.991531897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.9315996353333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
272.087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776230965503026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1752687417755695

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
64.5612

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

$$$$


name: GVD
definition_checksum: 02df07cc6c331303447f42c52eb5df9a
format: sdf
definition:
GVD
  Mrv0541 02241213412D          

 29 33  0  0  0  0            999 V2000
    4.1467    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    3.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    4.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    4.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    3.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    0.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  3  0  0  0  0
 24 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07853

> <SMILES>
N#CCC1C=CC(C=C1)=NC1=NC2=CC=CC=C2C(NC2=NNC(=C2)C2CC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-

> <INCHI_KEY>
InChIKey=AWMNWCNUTIFHRJ-JLPGSUDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44977422209542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.170193643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.801852888333334

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
381.4332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.556955117068979

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.414514029472834

> <JCHEM_PKA_STRONGEST_BASIC>
3.560562872120834

> <JCHEM_POLAR_SURFACE_AREA>
102.64000000000001

> <JCHEM_REFRACTIVITY>
116.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE

$$$$


name: GVI
definition_checksum: d0d3e40f729b728a92b7ffd09ed15017
format: sdf
definition:
GVI
  Mrv0541 02241213412D          

 18 20  0  0  0  0            999 V2000
   -0.6271    0.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    4.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    0.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    4.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    5.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07854

> <SMILES>
CNCC1=CC=C(C=C1)C1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)

> <INCHI_KEY>
InChIKey=VRGSDHJXBVCQEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.985167935593715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
239.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9927104607808094

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
239.2758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.300732630899766

> <JCHEM_PKA_STRONGEST_BASIC>
9.436454685052475

> <JCHEM_POLAR_SURFACE_AREA>
66.49

> <JCHEM_REFRACTIVITY>
69.5976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

$$$$


name: GVJ
definition_checksum: b23a7405c6a1d363898d286a14bf2412
format: sdf
definition:
GVJ
  Mrv0541 02241213412D          

 24 27  0  0  0  0            999 V2000
    0.4446    6.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    6.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9843    6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    6.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    6.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    7.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    3.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    2.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    1.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    2.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    2.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    6.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07855

> <SMILES>
[H][C@](N)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=CWHMAWBXRCDOEB-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.64199255379982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-phenyl[4-(9H-purin-6-yl)phenyl]methanamine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.429720168629188

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
301.3452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245218518432448

> <JCHEM_PKA_STRONGEST_BASIC>
8.939654961292572

> <JCHEM_POLAR_SURFACE_AREA>
80.48

> <JCHEM_REFRACTIVITY>
89.1058

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-phenyl[4-(9H-purin-6-yl)phenyl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

$$$$


name: GVK
definition_checksum: 3a391a69f2df7b8ebf070dfdc216f06c
format: sdf
definition:
GVK
  Mrv0541 02241213412D          

 28 32  0  0  0  0            999 V2000
    3.6967    2.7346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    3.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    4.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    4.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -1.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -0.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07856

> <SMILES>
ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)

> <INCHI_KEY>
InChIKey=HPWBHQIUIBFTQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73169104487734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.140723372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.39595236146394

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
389.881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.429561367545578

> <JCHEM_PKA_STRONGEST_BASIC>
9.800277236893672

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
121.63990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURINE

$$$$


name: GVN
definition_checksum: b455165686876f32258582a94925eb71
format: sdf
definition:
GVN
  Mrv0541 02241213412D          

 22 24  0  0  0  0            999 V2000
    2.3209    0.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1774    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    1.9597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07857

> <SMILES>
[H][C@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=HWVGILTYGZFGLR-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22829809765589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.103275234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.441906286333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
297.782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632422749482359

> <JCHEM_PKA_STRONGEST_BASIC>
9.680612066820293

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
87.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

$$$$


name: GVO
definition_checksum: fe997cfd49f547904ce4b6126f6a6740
format: sdf
definition:
GVO
  Mrv0541 02241213412D          

 22 24  0  0  0  0            999 V2000
    2.6032    0.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4598    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    2.3749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -2.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -3.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -3.8447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    1.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 22  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07858

> <SMILES>
[H][C@@](CN)(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=HWVGILTYGZFGLR-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.22123178215791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.103275234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.441906286333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
297.782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632422749482359

> <JCHEM_PKA_STRONGEST_BASIC>
9.680612066820293

> <JCHEM_POLAR_SURFACE_AREA>
54.699999999999996

> <JCHEM_REFRACTIVITY>
87.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

$$$$


name: GVP
definition_checksum: a65e0f7443b93fd92864e7efe0e48589
format: sdf
definition:
GVP
  Mrv0541 02241213412D          

 24 27  0  0  0  0            999 V2000
    3.3070    2.1704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    2.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07859

> <SMILES>
ClC1=CC=C(C=C1)C1(CCNCC1)C1=CC=C(C=C1)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)

> <INCHI_KEY>
InChIKey=LZMOSYUFVYJEPY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.024960893004696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.134575362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.067615851999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
337.846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.632121808442964

> <JCHEM_PKA_STRONGEST_BASIC>
10.019577437169756

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
110.17190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE

$$$$


name: GVQ
definition_checksum: 59ea3af2f38c4682ef603ecd92fc991c
format: sdf
definition:
GVQ
  Mrv0541 02241213412D          

 17 18  0  0  0  0            999 V2000
    1.9273   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.2591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2161   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563   -1.9091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07860

> <SMILES>
[H][C@@](CN)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1

> <INCHI_KEY>
InChIKey=PNKKPFLBOWGVSF-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2895366889445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
231.08147716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-chlorophenyl)-2-phenylethan-1-amine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.490496932333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
231.721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.699282163643339

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
68.65780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-chlorophenyl)-2-phenylethanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE

$$$$


name: GVR
definition_checksum: 0471d2ed15f33e2a3427c1b69097da39
format: sdf
definition:
GVR
  Mrv0541 02241213422D          

 31 34  0  0  0  0            999 V2000
    5.4857    8.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    6.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    6.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    8.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9147    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   10.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   10.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   10.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   11.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568   11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   10.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    7.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    6.9157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041    6.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541    6.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    5.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    4.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    4.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    5.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    3.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090    8.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  6  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07861

> <SMILES>
[H][C@](CC1=CC2=C(C=CC=C2)C=C1)(NS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1

> <INCHI_KEY>
InChIKey=MMOUXLMPQFMDRD-JOCHJYFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.39563012844386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
420.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.674855742

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
420.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.077512057407356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691515151472451

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548392985485893

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
114.79729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-3-(naphthalen-2-yl)-2-(naphthalene-2-sulfonamido)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide

$$$$


name: GW3
definition_checksum: 954090774006705d1315233bd8be3fbd
format: sdf
definition:
GW3
  Mrv0541 02241213422D          

 20 22  0  0  0  0            999 V2000
    1.7445    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -0.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.5952    0.0000 C   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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07862

> <SMILES>
CCC(CC)N1C=CC2=C1C=CC1=C2C(N)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=GCPJCLJGTVTGRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22869537383494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.1813200103333323

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
269.3449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.773453116940235

> <JCHEM_PKA_STRONGEST_BASIC>
5.981460160545604

> <JCHEM_POLAR_SURFACE_AREA>
82.75

> <JCHEM_REFRACTIVITY>
82.65939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(pentan-3-yl)pyrrolo[3,2-f]quinazoline-1,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE

$$$$


name: GW9
definition_checksum: 862646db81a13417251923e7ae59f67a
format: sdf
definition:
GW9
  Mrv0541 02241213422D          

 19 20  0  0  0  0            999 V2000
    1.3288    1.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -1.9257    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0433   -2.3382    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6144   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    1.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07863

> <SMILES>
[O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)

> <INCHI_KEY>
InChIKey=DNTSIBUQMRRYIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.13826172175542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.030169871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-nitro-N-phenylbenzamide

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.609159487333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
276.675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.311250106223028

> <JCHEM_PKA_STRONGEST_BASIC>
-4.317107164889544

> <JCHEM_POLAR_SURFACE_AREA>
74.92

> <JCHEM_REFRACTIVITY>
73.72100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-nitro-N-phenylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-5-nitro-N-phenylbenzamide

$$$$


name: GWB
definition_checksum: 394fbcd3626cece051a800daf3bad1c2
format: sdf
definition:
GWB
  Mrv0541 02241213422D          

 21 23  0  0  0  0            999 V2000
    0.2765    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -1.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.1980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  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>
DB07864

> <SMILES>
CC(C)C1=C(OC#CC2CC2)C2=CC(F)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

> <INCHI_KEY>
InChIKey=YVJFHKQYMKKIHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.675666666117852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.116506966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16FNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.7999000000000014

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
285.3128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.881110667742188

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5955319518617652

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
79.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-isopropyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE

$$$$


name: GZ2
definition_checksum: 5cc7598ca3c4d0048651017ed3ee11bc
format: sdf
definition:
GZ2
  Mrv0541 02241213422D          

 13 14  0  0  0  0            999 V2000
   -0.5423    2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541   -1.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.5259    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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07865

> <SMILES>
O=C1CCCC(NC2=NN=NN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12)

> <INCHI_KEY>
InChIKey=REZXFQGPXQJVJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.15138473367418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.080709935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1H-1,2,3,4-tetrazol-5-yl)amino]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.033605121666666585

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
179.1793

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.035395879100925

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.579296772482052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7282247585003473

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
51.111399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-1,2,3,4-tetrazol-5-ylamino)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one

$$$$


name: H11
definition_checksum: e70555bb18c9ffee3856ab99298eff5f
format: sdf
definition:
H11
  Mrv0541 02241213422D          

 19 20  0  0  0  0            999 V2000
    1.1066   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -1.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.7136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1601    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
 18  2  1  1  0  0  0
  2 19  1  0  0  0  0
 18  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07866

> <SMILES>
CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=SBTHYUAUBLEDJY-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75883777280388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.176584154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.274599056666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
282.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2981694869344499

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
80.84179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

$$$$


name: H12
definition_checksum: 03409af06b464ac0db38244ba4055445
format: sdf
definition:
H12
  Mrv0541 02241213422D          

 22 24  0  0  0  0            999 V2000
    0.3883    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -1.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -0.3236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.3236    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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07867

> <SMILES>
CCCC1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

> <INCHI_KEY>
InChIKey=BNZHKKGOSYAQSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91592105784372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.13390666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-propyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.644425859333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
319.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802966116800842

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227101226549614

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-propyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE

$$$$


name: H16
definition_checksum: 436e3b2d7a241016072960c907ccce13
format: sdf
definition:
H16
  Mrv0541 02241213422D          

 22 24  0  0  0  0            999 V2000
    0.3972    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1117   -1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3173   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07868

> <SMILES>
CCCC1=C(SC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)

> <INCHI_KEY>
InChIKey=CLKFNGKDJYMUPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.10929899887453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.111062728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.224566104333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
335.891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.21514614983981

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9743539232197599

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
97.426

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE

$$$$


name: H18
definition_checksum: d9d6625b472ece874da6285fcc4e9ba5
format: sdf
definition:
H18
  Mrv0541 02241213422D          

 23 25  0  0  0  0            999 V2000
    0.0757    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    0.4021    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.5046   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -0.4229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0677   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07869

> <SMILES>
CCCC1=C(C2=CC(Cl)=CC=C2NC1=O)[S@@](=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1

> <INCHI_KEY>
InChIKey=QRBUGQMJMFAHKS-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55895805890975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.10597735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.8729568653333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
351.891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.214129316871734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9895124066116011

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
98.87469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-[(S)-cyclohexanesulfinyl]-3-propyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE

$$$$


name: H1L
definition_checksum: 83e03a69e401f3b003362000debe736b
format: sdf
definition:
H1L
  Mrv0541 02241213422D          

 25 26  0  0  0  0            999 V2000
   -0.2736    3.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    3.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    2.3017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2736    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -2.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7025   -3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -3.4733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2736   -0.5858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07870

> <SMILES>
[H][C@](C)(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=GOCUAJYOYBLQRH-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.6347060228521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.032870167

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11ClF3NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.221287544999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
361.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.776621554300194

> <JCHEM_PKA_STRONGEST_BASIC>
-0.80070218194319

> <JCHEM_POLAR_SURFACE_AREA>
68.65

> <JCHEM_REFRACTIVITY>
78.27560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(4-{[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}PHENOXY)PROPANOIC ACID

$$$$


name: H20
definition_checksum: d67f0be8f705bcf02685257c3596330f
format: sdf
definition:
H20
  Mrv0541 02241213422D          

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   -0.1096    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3193    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8241   -1.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -1.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.3491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -0.7616    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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07871

> <SMILES>
CC(C)C1=C(OC2CCCCC2)C2=CC(Cl)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=OQCFORGSZJSAEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.637304983301796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.13390666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.486876290666666

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
319.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779629774939586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2491331119058167

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
91.24839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-4-(cyclohexyloxy)-3-isopropyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE

$$$$


name: H22
definition_checksum: 35c797217a1b4cdad95d960e558d90dd
format: sdf
definition:
H22
  Mrv0541 02241213422D          

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   -2.2749    6.2177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    7.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    8.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    8.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    9.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    8.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    6.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    6.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    5.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1748    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104    3.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4847    1.7635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    0.7239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
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 18 19  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  6  0  0  0
 21 33  1  1  0  0  0
 22 21  1  0  0  0  0
 22 23  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
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07872

> <SMILES>
[H][C@]1(CCN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C1)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=IYGIXVNAMZPBDK-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.78253348832568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
474.092867128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClFN4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.6775683269999995

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
474.936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.736919519903285

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56743956588867

> <JCHEM_PKA_STRONGEST_BASIC>
5.252988382192214

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
122.71329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3R)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

$$$$


name: H23
definition_checksum: 2f52182cb9f3aa50761158c42b5c2aa7
format: sdf
definition:
H23
  Mrv0541 02241213422D          

 21 20  0  0  0  0            999 V2000
   -3.6870   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07873

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)

> <INCHI_KEY>
InChIKey=KKVZONPEMODBBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83386345829652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
346.131026274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H28O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonododecyl)phosphonic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
2.0660707920000014

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
346.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.454088803674435

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191803968

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1544280129967825

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
80.59559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphonododecylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

$$$$


name: H24
definition_checksum: f400db102ed86b109318cec83f6493b7
format: sdf
definition:
H24
  Mrv0541 02241213422D          

 24 26  0  0  0  0            999 V2000
   40.5612   28.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   27.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   26.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5612   26.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5612   25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   25.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1322   25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1322   26.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4178   24.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07874

> <SMILES>
COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=LQOCXPOKEPYGTJ-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01814381618232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.634667466333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
323.3889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.226142487876224

> <JCHEM_PKA_STRONGEST_BASIC>
6.582737375649254

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
93.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

$$$$


name: H25
definition_checksum: c5be1009b620dda4e96934cc2fffa9a2
format: sdf
definition:
H25
  Mrv0541 02241213422D          

 35 38  0  0  0  0            999 V2000
    5.5331   35.0227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   35.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892   36.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   36.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4454   37.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   37.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   38.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7884   38.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4015   38.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   37.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   36.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870   35.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   34.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9308   34.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593   33.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   33.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   34.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   32.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   32.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   33.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   32.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8990   32.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636   31.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   31.8172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4537   31.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   31.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   31.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   30.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   29.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   29.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   30.5686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   29.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   29.5290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   31.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   33.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
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 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 21 24  1  0  0  0  0
 21 35  1  6  0  0  0
 23 24  1  0  0  0  0
 24 34  1  1  0  0  0
 25 26  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07875

> <SMILES>
[H][C@]1(O)CN(CC(=O)NC2=C(F)C=C(C=C2)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=ARAVOODWJJJNBY-IRXDYDNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.880689545838905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
490.08778175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClFN4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.9872736459999998

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
490.935

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.576576374926614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56607411920644

> <JCHEM_PKA_STRONGEST_BASIC>
4.784191842795104

> <JCHEM_POLAR_SURFACE_AREA>
101.98000000000002

> <JCHEM_REFRACTIVITY>
123.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S,4S)-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)-4-hydroxypyrrolidin-3-yl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-4-hydroxy-pyrrolidin-3-yl)-amide

$$$$


name: H52
definition_checksum: 4d483fe0b8f6486c2a7b87782d565203
format: sdf
definition:
H52
  Mrv0541 02241213422D          

 23 25  0  0  0  0            999 V2000
   -1.1406   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -0.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    1.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7039    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    2.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07876

> <SMILES>
[H][C@]1(C)CNCCCN1S(=O)(=O)C1=C2C(C)=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=AWDORCFLUJZUQS-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42541717949109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.135447621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.2524608413333342

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
319.422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.204285759319918

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
87.38340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE

$$$$


name: H64
definition_checksum: 2c79f689e32e7b1f204fa44198f20a24
format: sdf
definition:
H64
  Mrv0541 02241213422D          

 28 31  0  0  0  0            999 V2000
   -4.8264    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4533    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2141   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7834   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07877

> <SMILES>
CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

> <INCHI_KEY>
InChIKey=MWGWLDJLENCVRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.11211474311367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
464.063007283

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21BrN6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.426588200666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
465.367

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.395761754139958

> <JCHEM_PKA_STRONGEST_BASIC>
10.545010232305835

> <JCHEM_POLAR_SURFACE_AREA>
100.11000000000001

> <JCHEM_REFRACTIVITY>
113.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

$$$$


name: H7J
definition_checksum: 4e0b6dd304f760971274bed83411db1b
format: sdf
definition:
H7J
  Mrv0541 02241213422D          

 28 29  0  0  0  0            999 V2000
    2.1334    1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -2.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1769   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07878

> <SMILES>
C\C=C\C[C@]([H])(C(C)=O)N1N=NC(=C1)[C@](C)(C(C)C)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1

> <INCHI_KEY>
InChIKey=OEHUTYXPQSSKAK-RVLLMHTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.16966268285079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.22122616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.215627891333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
368.4726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.157211216376197

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.98858635375359

> <JCHEM_PKA_STRONGEST_BASIC>
0.17106040153159385

> <JCHEM_POLAR_SURFACE_AREA>
76.88

> <JCHEM_REFRACTIVITY>
118.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1,2,3-triazol-4-yl}butan-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE

$$$$


name: HA3
definition_checksum: 83cfbdcae3195d92a025b36c82552631
format: sdf
definition:
HA3
  Mrv0541 02241213422D          

 26 29  0  0  0  0            999 V2000
    8.5222   -5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -6.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603   -6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -5.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632   -5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -2.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097   -3.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7242   -4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   -3.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   -3.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1531   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213   -2.7992    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9538   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7608   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1733   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9938   -3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3293   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4787   -3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992   -3.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07879

> <SMILES>
ONC(=O)C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)

> <INCHI_KEY>
InChIKey=SMSIXMLQOONOQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72850922138054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-5-({3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}carbonyl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.4625647559999995

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
368.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.035189799810812

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.931705595530666

> <JCHEM_PKA_STRONGEST_BASIC>
5.693024223122412

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
97.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-5-({3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazin-7-yl}carbonyl)thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide

$$$$


name: HAB
definition_checksum: 14eec68d0830dbcee8668b2b727c70b7
format: sdf
definition:
HAB
  Mrv0541 02241213422D          

 18 19  0  0  0  0            999 V2000
    0.2106   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -2.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.1320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -0.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07880

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+

> <INCHI_KEY>
InChIKey=DWQOTEPNRWVUDA-CCEZHUSRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39688112775146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.733157075666666

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
242.2301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.410060198534891

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361617115113075

> <JCHEM_PKA_STRONGEST_BASIC>
0.2516325550767654

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
69.61410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID

$$$$


name: HAL
definition_checksum: 2dcfcc80836c4e34a400b108b885a717
format: sdf
definition:
HAL
  Mrv0541 02241213422D          

 34 35  0  0  0  0            999 V2000
   -2.3946   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164   -2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -1.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    1.4345    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3553    2.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7249    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    2.1537    0.0000 H   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  6  0  0  0
 17 34  1  6  0  0  0
 18 19  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07881

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[P@](O)(=O)OCC(=O)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=DKQZZKSBRCTCQU-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.5670332026156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
476.171237804

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N2O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S)-1-[hydroxy({[(2-phenylethyl)carbamoyl]methoxy})phosphoryl]-2-phenylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.755062795999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
476.4593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.152238844375796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2426745001022157

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2487823336277

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
121.39969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S)-1-{hydroxy[(2-phenylethyl)carbamoyl]methoxyphosphoryl}-2-phenylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE

$$$$


name: HAZ
definition_checksum: 39b8fd8293586bb693d4cb1edcdc7bc5
format: sdf
definition:
HAZ
  Mrv0541 02241213422D          

 35 38  0  0  0  0            999 V2000
   -6.8720   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1194    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858   -0.9164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7017    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.2844    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    2.6983    0.4908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1680    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    2.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7929    1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0751    2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    1.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  6  0  0  0
 20 28  1  0  0  0  0
 20 32  1  0  0  0  0
 31 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 27 25  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  6  0  0  0
M  CHG  2  25  -1  27   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07882

> <SMILES>
[H][C@@]12O[C@]1(C)CC[C@]1([H])[C@]2(C)CCC[N@+]1([O-])CC(=O)NC1=CC=C(NC(=O)CCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)11-13-24(2)22(23)33-24)15-20(29)26-17-9-7-16(8-10-17)25-19(28)5-3-6-21(30)31/h7-10,18,22H,3-6,11-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)/t18-,22+,23+,24-,27+/m1/s1

> <INCHI_KEY>
InChIKey=VFIZFTGABDUGCF-UPVHCHBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.521617264334516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
459.236935803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-decahydrooxireno[2,3-f]quinolin-4-ium-4-olate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.135066824333335

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
459.5353

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.279995720083544

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.107644792937253

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41699835922286155

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
123.51059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,3aR,4S,7aS,7bS)-4-({[4-(4-carboxybutanamido)phenyl]carbamoyl}methyl)-1a,7a-dimethyl-hexahydro-2H-oxireno[2,3-f]quinolin-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYCLOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOYL}-BUTYRIC ACID

$$$$


name: HBC
definition_checksum: f2b9f5e47dce06cc9735332897ba7d1e
format: sdf
definition:
HBC
  Mrv0541 02241213422D          

 25 28  0  0  0  0            999 V2000
    0.1496   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    0.4955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8596    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    1.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0140    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    0.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3536    0.1252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5358   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    1.3307    0.0000 H   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
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 25  1  6  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07883

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1

> <INCHI_KEY>
InChIKey=XJQDTOANLAPEIM-JRBPQWBISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.18837080319534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.8766553266666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
291.3868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.938561671707818

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
88.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE

$$$$


name: HBQ
definition_checksum: b8f3f843e18508dcb77976917b7a9057
format: sdf
definition:
HBQ
  Mrv0541 02241213422D          

 21 22  0  0  0  0            999 V2000
   -2.5692    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.2247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1402    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.1878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    1.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  1  0  0  0
  2 16  1  0  0  0  0
  2 21  1  6  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  2  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07884

> <SMILES>
[H][C@@]1(CC)N(C(=O)OC(C)C)C2=CC(F)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=KELNNWMENBUHNS-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.605664921128028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.122320625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.640724331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
280.2948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280248084938755

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3407518067738518

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
72.36609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

$$$$


name: HBY
definition_checksum: 0efa524fbd8b952b9f895c100356d5be
format: sdf
definition:
HBY
  Mrv0541 02241213432D          

 23 24  0  0  0  0            999 V2000
   -0.7727   -0.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.9497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.7122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  6  0  0  0
  1 16  1  0  0  0  0
  1 23  1  1  0  0  0
  2 17  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07885

> <SMILES>
[H][C@@]1(CSC)N(C(=O)OC(C)C)C2=C(NC1=S)C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=GWKIPRVERALPRD-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61415253833265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
340.091533896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.143259497666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
340.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.162251466235498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6398414341012035

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
94.4571

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-2,4-dihydroquinoxaline-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE

$$$$


name: HCY
definition_checksum: 2524bb4bd0047dcbdab04a50d85c76e5
format: sdf
definition:
HCY
  Mrv0541 02241213432D          

 30 33  0  0  0  0            999 V2000
    2.0286    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.8069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6847   -0.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968   -0.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4078    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9396    0.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6593   -0.6617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3106   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2995    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    1.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236   -1.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -1.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  6  0  0  0
  9  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  1  0  0  0
 10 19  1  6  0  0  0
 10  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  6  0  0  0
 12 11  1  0  0  0  0
 12 29  1  1  0  0  0
 13 18  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  1  0  0  0
 17 20  1  6  0  0  0
 20 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22  3  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07886

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=JYGXADMDTFJGBT-VWUMJDOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54936133514745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
362.4599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
97.39999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrocortisone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione

$$$$


name: HDB
definition_checksum: 8cb18d6442098f9bdf74ac000e38e3e7
format: sdf
definition:
HDB
  Mrv0541 02241213432D          

 19 20  0  0  0  0            999 V2000
    0.6419   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.0410    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -2.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -2.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    1.8256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2254    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905    1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 15 17  1  6  0  0  0
 15 19  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07887

> <SMILES>
[H][C@@]1(CO)COB(O1)C1=CC=C(CNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=IIZOWFNBOXPJES-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.362775524474607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
249.128471859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
1.5941999999999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
249.074

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654448106346166

> <JCHEM_PKA_STRONGEST_BASIC>
11.834509533116087

> <JCHEM_POLAR_SURFACE_AREA>
100.59

> <JCHEM_REFRACTIVITY>
72.74959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE

$$$$


name: HDI
definition_checksum: 13406e61111b49521f69ca7724542107
format: sdf
definition:
HDI
  Mrv0541 02241213432D          

 18 19  0  0  0  0            999 V2000
   -3.4797   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0168    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  8  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07888

> <SMILES>
[H][C@]1(CC(=O)OC)CC(=NO1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1

> <INCHI_KEY>
InChIKey=AIXMJTYHQHQJLU-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.04097769198698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4737674513333336

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
235.2359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.964134150300682

> <JCHEM_PKA_STRONGEST_BASIC>
3.891464304519037

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.10929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

$$$$


name: HDY
definition_checksum: 441f7da7e210e21540f213b4165206a0
format: sdf
definition:
HDY
  Mrv0541 02241213432D          

 32 35  0  0  0  0            999 V2000
   -1.0466   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5251   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    1.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    1.8385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2171   -0.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    0.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3605    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 32  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07889

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C3C=CC=CN23)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=VCPXSBULBDYRLT-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99179190955482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
418.211724106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.269836156666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
418.4915

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.226749593919159

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.537086018874302

> <JCHEM_PKA_STRONGEST_BASIC>
8.698823148182834

> <JCHEM_POLAR_SURFACE_AREA>
87.81

> <JCHEM_REFRACTIVITY>
120.71089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL

$$$$


name: HE1
definition_checksum: e42773cd8078fe33d1121c9b6cd37cca
format: sdf
definition:
HE1
  Mrv0541 02241213432D          

 16 16  0  0  0  0            999 V2000
   -1.4143   -0.9748    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -2.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07890

> <SMILES>
OC1=C(SCC\C=C\P(O)(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

> <INCHI_KEY>
InChIKey=GHNIEXOPSISMGX-XVNBXDOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.211465787130244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
260.027216106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13O4PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4859379400000003

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
260.247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.54047350187284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6225473960148094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.836179668333695

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
66.1239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

$$$$


name: HE7
definition_checksum: 8c812232ba6398faf5ec28a49d87c93e
format: sdf
definition:
HE7
  Mrv0541 02241213432D          

 31 34  0  0  0  0            999 V2000
   -5.1701    0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1296    0.1028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7427   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.7159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2294    0.5443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4843   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9323   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -0.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    1.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 28  1  6  0  0  0
 10 14  1  0  0  0  0
 10 11  1  1  0  0  0
 10 18  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  1  0  0  0
 16 22  1  0  0  0  0
 16 31  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07891

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=CC(O)=C4)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1

> <INCHI_KEY>
InChIKey=YJPIDPAGJSWWBE-FNIAAEIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84065798799379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.011489485666667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
372.4547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.327061103005903

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310467989327538

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
99.9495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid

$$$$


name: HEF
definition_checksum: 3276089bdf99677ea31f42269ffb7e62
format: sdf
definition:
HEF
  Mrv0541 02241213432D          

 21 22  0  0  0  0            999 V2000
    0.2806   -0.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07892

> <SMILES>
CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

> <INCHI_KEY>
InChIKey=HDMHBHNRWDNNCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.585175703312736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.0830777

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5513475600000004

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
308.353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119127241708409

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.886669998156094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747247021949682

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
89.35010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

$$$$


name: HEP
definition_checksum: d5b55abe0f5744df78876f9a31839d04
format: sdf
definition:
HEP
  Mrv0541 02241213432D          

 24 24  0  0  0  0            999 V2000
    0.3676   -0.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1725    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -2.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725   -1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    1.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    2.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -1.2035    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5588    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  6  0  0  0
  1 23  1  0  0  0  0
  1 24  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 23 17  1  1  0  0  0
 23 18  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07893

> <SMILES>
[H][C@@](CCCC)(NC(=O)CCC(O)=O)[P@](O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=FJQWWGCHPFSERW-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83845265272863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
343.118473953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7017364186666675

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
343.312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.079905053050625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5151085562308064

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6244966669391885

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
83.51219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R)-1-[hydroxy(phenoxy)phosphoryl]pentyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE

$$$$


name: HF1
definition_checksum: 3872ca9a18f2d8f4e0efef1d8b487807
format: sdf
definition:
HF1
  Mrv0541 02241213432D          

 17 17  0  0  0  0            999 V2000
    2.9508   -0.0571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    2.0054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.4696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.4696    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
  1 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07894

> <SMILES>
OC1=CC=C(F)C=C1SCC\C=C\P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+

> <INCHI_KEY>
InChIKey=UXOYJQMPYTYCMG-ORCRQEGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.29083680816572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
278.017794279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12FO4PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6329086243333337

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
278.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.469076130144863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622546458472578

> <JCHEM_PKA_STRONGEST_BASIC>
-6.101575445120148

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
66.34030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID

$$$$


name: HFP
definition_checksum: 385804f361fb8bd9c0b85f4793e8ec52
format: sdf
definition:
HFP
  Mrv0541 02241213432D          

 23 22  0  0  0  0            999 V2000
   -4.0044    0.4075    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2899   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8610   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9969   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 23  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07895

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)C[C@@]([H])(O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=IJNCEETVCWDDQB-KFWWJZLASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60830230840408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
308.211646056

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H33O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.800071267

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
308.3939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.861748621157592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3001168043990656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9195411376392792

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
83.11049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID

$$$$


name: HHH
definition_checksum: 39def1d25776ff7a7fab2fdc3a7bb201
format: sdf
definition:
HHH
  Mrv0541 02241213432D          

 13 13  0  0  0  0            999 V2000
    1.4757    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4757   -0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07896

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=YHXHKYRQLYQUIH-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626065833596835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
168.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
168.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475213707677849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-hydroxy(4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid

$$$$


name: HHO
definition_checksum: 8e2a0eae0ad87c7beabb08361a2397d7
format: sdf
definition:
HHO
  Mrv0541 02241213432D          

 12 11  0  0  0  0            999 V2000
   -2.5536   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07897

> <SMILES>
OCCCCCCCCNCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

> <INCHI_KEY>
InChIKey=SJEVZMRZAJQYFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.07550624780069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
175.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(hydroxymethyl)amino]octan-1-ol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.8926155166666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
175.2685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.843942821991124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596221844534558

> <JCHEM_PKA_STRONGEST_BASIC>
9.49722921401284

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
50.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(hydroxymethyl)amino]octan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE

$$$$


name: HI5
definition_checksum: a34a4aaad4b728af62476969d65cf07f
format: sdf
definition:
HI5
  Mrv0541 02241213432D          

 22 21  0  0  0  0            999 V2000
    0.7896   -1.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.6504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6394    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -0.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  8 16  1  6  0  0  0
  8 22  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07898

> <SMILES>
[H][C@@](COC(=O)CCC)(COP(O)(O)(O)O)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H23O9P/c1-3-5-10(12)18-7-9(20-11(13)6-4-2)8-19-21(14,15,16)17/h9,14-17H,3-8H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
InChIKey=YBSWGBVCGAZBHG-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.580738643975568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
330.107968846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23O9P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2,3-bis(butanoyloxy)propoxy]dihydroxyphosphonous acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.1614999999999987

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
330.2687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.096515349046395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795060895285829

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2494992107167855

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
71.5189

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(butanoyloxy)propoxydihydroxyphosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE

$$$$


name: HIN
definition_checksum: 40d3af2fbf4d0eef897452b829dd9ca7
format: sdf
definition:
HIN
  Mrv0541 02241213432D          

 24 24  0  0  0  0            999 V2000
   -1.1202    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5001   -0.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803    0.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8503    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -2.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.7162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -0.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  1  0  0  0
  4 12  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 24  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07899

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1

> <INCHI_KEY>
InChIKey=WABWAIGLGFELMI-FZMZJTMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.752587990930614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.124070255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.463924727666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
324.803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.359371117967346

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.995109658747175

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4060922459465317

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
84.86120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-5-chloro-3-oxo-1-phenylpentan-2-yl]-2-acetamidopropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE

$$$$


name: HLE
definition_checksum: 18bf2dc50946356201a9568d0209f324
format: sdf
definition:
HLE
  Mrv0541 02241213432D          

 15 14  0  0  0  0            999 V2000
   -2.2647    0.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5932    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    0.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8357    1.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 10  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07900

> <SMILES>
[H][C@@](O)(C(=O)NO)[C@@]([H])(CC(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=YVDHZNIQWHUORH-BQBZGAKWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.930260774927735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
189.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.3632393166666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
189.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.425206051022847

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611424618124488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.812527676035468

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
45.861700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-formyl-N,2-dihydroxy-5-methylhexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE

$$$$


name: HM2
definition_checksum: fa573de5525fba235fc11e99f5d3112f
format: sdf
definition:
HM2
  Mrv0541 02241213432D          

 23 25  0  0  0  0            999 V2000
    0.8731   -1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.0785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07901

> <SMILES>
CC1=C(Cl)C(NCCC2=CC=CC=C2)=NC(=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

> <INCHI_KEY>
InChIKey=HIUOABSWQSUEGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32257286072548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.114174271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.49945261

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
324.807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.938032788660603

> <JCHEM_PKA_STRONGEST_BASIC>
4.098760719263991

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
104.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE

$$$$


name: HM4
definition_checksum: 53081780d37130acec4e1cffac20b1b3
format: sdf
definition:
HM4
  Mrv0541 02241213432D          

 22 23  0  0  0  0            999 V2000
   -3.8564   -2.2849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -2.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -1.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -2.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07902

> <SMILES>
CC(C)(C)OC(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

> <INCHI_KEY>
InChIKey=QBMYJIFXSXKPFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.61393665438681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.4873124566666664

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
320.367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21267090307173

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20563802450706

> <JCHEM_PKA_STRONGEST_BASIC>
0.16274596040945843

> <JCHEM_POLAR_SURFACE_AREA>
93.21

> <JCHEM_REFRACTIVITY>
84.03650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-{2-[(1,3-thiazol-2-yl)carbamoyl]pyridin-3-yl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE

$$$$


name: HM5
definition_checksum: c71f8695e799db7b2a4c3628cd9b2617
format: sdf
definition:
HM5
  Mrv0541 02241213432D          

 21 22  0  0  0  0            999 V2000
    2.9845    3.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    1.8101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    1.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07903

> <SMILES>
CC(C)(C)C(=O)NC1=C(N=CC=C1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

> <INCHI_KEY>
InChIKey=CAVCWRXFMNCBCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.415131427891485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.099396466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.6135981003333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
304.367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300297086127614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.253482892307705

> <JCHEM_PKA_STRONGEST_BASIC>
0.20291032395117214

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
82.3097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,2-dimethylpropanamido)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE

$$$$


name: HMY
definition_checksum: 1cafbdd041bc4d5da2775b34d324d59b
format: sdf
definition:
HMY
  Mrv0541 02241213432D          

 32 34  0  0  0  0            999 V2000
    1.4683   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6260   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9462    1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6260    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7883    2.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7204    1.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346    2.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    2.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 28  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 31  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 32  1  6  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07905

> <SMILES>
[H][C@@]12C[C@]([H])(O)[C@]([H])(O)C(=O)\C=C/C[C@]([H])(C)OC(=O)C3=C(O)C=C(OC)C=C3[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=SSNQAUBBJYCSMY-KNTMUCJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.571569498935574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.6343301726666666

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
378.3732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425224435229335

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474741354591869

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2662629454875995

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
94.97549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6S,7S,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.0^{2,4}]nonadeca-1(19),9,15,17-tetraene-8,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione

$$$$


name: HNT
definition_checksum: 9b9a982f903a6a2149a3a87e618c4898
format: sdf
definition:
HNT
  Mrv0541 02241213432D          

 16 17  0  0  0  0            999 V2000
   -0.0008   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.3399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8570    1.7226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5715    0.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.4851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  6  0  0  0
  2 15  1  0  0  0  0
  2 16  1  1  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  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
M  CHG  2   3  -1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07906

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1

> <INCHI_KEY>
InChIKey=RNUCRXHRBPLYTA-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.684533417337953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
208.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8811323993333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
208.2139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.108654756081709

> <JCHEM_PKA_STRONGEST_BASIC>
8.383850735965916

> <JCHEM_POLAR_SURFACE_AREA>
78.08

> <JCHEM_REFRACTIVITY>
55.9028

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL

$$$$


name: HOC
definition_checksum: c7ff2dbfa705779bb094e97e9fa45972
format: sdf
definition:
HOC
  Mrv0541 02241213432D          

 12 11  0  0  0  0            999 V2000
   -2.0779    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4947   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07907

> <SMILES>
[H][C@](O)(CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=JKRDADVRIYVCCY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.19232489743098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.828967537

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
160.2108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148892109581

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422499319236623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528711914386

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.7678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-HYDROXYOCTANOIC ACID

$$$$


name: HOM
definition_checksum: 1ac17b4a9b74a8f9b9eae4dbfe4d2f7d
format: sdf
definition:
HOM
  Mrv0541 02241213432D          

 16 17  0  0  0  0            999 V2000
   -0.4969   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    1.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07908

> <SMILES>
CC1=C(CCO)C(=O)OC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

> <INCHI_KEY>
InChIKey=VCGFYFKJZGIZMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.46868498883854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
220.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.1826294363333334

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
220.2213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.908187272631949

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.774112782249373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4015588884280907

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
58.69830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(2-hydroxyethyl)-4-methylchromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN

$$$$


name: HOP
definition_checksum: 1517213f2defd4df86f4f0fb15a4db5c
format: sdf
definition:
HOP
  Mrv0541 02241213432D          

 31 33  0  0  0  0            999 V2000
   -4.5079   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3644   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 30  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07909

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

> <INCHI_KEY>
InChIKey=OBWILOKKNDYPLX-HBMCJLEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.823946056190564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
381.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.278266940666667

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
381.4648

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.621845498869948

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1406899298284605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48628047971855504

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
107.99979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL

$$$$


name: HPH
definition_checksum: 8442c2520b609c2fc5e4f1fa80664302
format: sdf
definition:
HPH
  Mrv0541 02241213442D          

 13 13  0  0  0  0            999 V2000
    1.1341    1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    1.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    0.6484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2949    1.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    1.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07910

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=IFTWVTAUEXLCHB-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98467739217278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropane-1,1-diol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.39311657333333316

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
167.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.813499822319105

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.852498051914166

> <JCHEM_PKA_STRONGEST_BASIC>
8.797910526080434

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.278800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-phenylpropane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANINDIOL

$$$$


name: HPK
definition_checksum: f4bb321eee9a69680b6609dad99f283b
format: sdf
definition:
HPK
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
    1.8449    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.7276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07911

> <SMILES>
[O-]C(=O)C(=O)\C=C\CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+

> <INCHI_KEY>
InChIKey=QPGAZPBFRAAJBD-XBXARRHUSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.220178427509286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
217.050083776

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C12H9O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-2,6-dioxo-6-phenylhex-3-enoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.0873679039999997

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
217.1975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.59338613180834

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9161047880319875

> <JCHEM_PKA_STRONGEST_BASIC>
-7.51493740206956

> <JCHEM_POLAR_SURFACE_AREA>
74.27000000000001

> <JCHEM_REFRACTIVITY>
69.23150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,6-dioxo-6-phenylhex-3-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE

$$$$


name: HPO
definition_checksum: 961dbc9713afb7256ca433719ce049c1
format: sdf
definition:
HPO
  Mrv0541 02241213442D          

 12 11  0  0  0  0            999 V2000
   -2.7577   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07912

> <SMILES>
CCCCCC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=ACMQFLCUSWMWKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66498718898439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.07079548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-oxoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.7305055716666673

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
194.1654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.18700288811993

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6834340521746274

> <JCHEM_PKA_STRONGEST_BASIC>
-7.618752427929847

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
45.614999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxoheptylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-OXOHEPTYLPHOSPHONIC ACID

$$$$


name: HPQ
definition_checksum: fd6cfa362d8cffc03c3c118a40b0b9df
format: sdf
definition:
HPQ
  Mrv0541 02241213442D          

 14 14  0  0  0  0            999 V2000
    0.9975    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2831   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07913

> <SMILES>
[H][C@](N)(CCC1=CC=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ZDTWNRLBYDWRII-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.311362920785264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-5-phenylpentan-2-one

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.8518092406666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
177.2429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.621104690494104

> <JCHEM_PKA_STRONGEST_BASIC>
7.979690096945031

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
53.26840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-5-phenylpentan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HOMOPHENYLALANINYLMETHANE

$$$$


name: HPX
definition_checksum: 98319b64f2fad342dcbaecd2b7d244c9
format: sdf
definition:
HPX
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
    1.8611   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113    2.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07914

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+

> <INCHI_KEY>
InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.70009718090525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.7218827096666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
218.2054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.639119892899584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4799635726538467

> <JCHEM_PKA_STRONGEST_BASIC>
-6.117600815419245

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
60.71010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID

$$$$


name: HPZ
definition_checksum: 191c45c0fd159827aca9a393ac08e062
format: sdf
definition:
HPZ
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
    1.5098    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -0.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -2.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -2.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07915

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+

> <INCHI_KEY>
InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.713344857646465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.7218827096666667

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
218.2054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.639119892899584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4799635726538467

> <JCHEM_PKA_STRONGEST_BASIC>
-6.117600815419245

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
60.71010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID

$$$$


name: HQC
definition_checksum: 7975003e5a7193c08e6c8f4f60eab0f0
format: sdf
definition:
HQC
  Mrv0541 02241213442D          

 36 38  0  0  0  0            999 V2000
   -3.2299   -1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6589    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878    0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3733   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.4194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8010    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    1.7293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885    2.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 35  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 11 36  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 34  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07916

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)[C@@]([H])(CCCCNC(=O)C1=NC2=C(C=CC=C2O)C=C1)C1=CC=CS1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=QXMPYGCWDMKRMF-IRXDYDNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.96166228567536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
483.146406237

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4330208793333337

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
483.537

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.19302504906509

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646300681431045

> <JCHEM_PKA_STRONGEST_BASIC>
0.85758939127003

> <JCHEM_POLAR_SURFACE_AREA>
145.69

> <JCHEM_REFRACTIVITY>
124.27109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID

$$$$


name: HQL
definition_checksum: 78285547f753c1c726b44756201f70eb
format: sdf
definition:
HQL
  Mrv0541 02241213442D          

 28 31  0  0  0  0            999 V2000
   -3.1559    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07917

> <SMILES>
C(CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)

> <INCHI_KEY>
InChIKey=TZQGXAHOROZEKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17042091986633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.221560511

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.2351725158707207

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
377.4827

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.868750488575466

> <JCHEM_PKA_STRONGEST_BASIC>
8.974911358713854

> <JCHEM_POLAR_SURFACE_AREA>
66.93

> <JCHEM_REFRACTIVITY>
113.01360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE

$$$$


name: HQO
definition_checksum: e85290258f42cf729df7367df39a3f34
format: sdf
definition:
HQO
  Mrv0541 02241213442D          

 19 20  0  0  0  0            999 V2000
   -1.9315    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.5289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.9414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07918

> <SMILES>
CCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

> <INCHI_KEY>
InChIKey=NZPACTGCRWDXCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.463343666155893

> <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>
2-heptyl-4-hydroxyquinolin-1-ium-1-olate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
4.190829990999999

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
259.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.879815967085363

> <JCHEM_PKA_STRONGEST_BASIC>
1.2231291025504167

> <JCHEM_POLAR_SURFACE_AREA>
45.69

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hoqno

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

$$$$


name: HRM
definition_checksum: fcfe6dbaafa6c6b7636e752e27f03bba
format: sdf
definition:
HRM
  Mrv0541 02241213442D          

 16 18  0  0  0  0            999 V2000
    2.0116   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -0.6831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07919

> <SMILES>
COC1=CC=C2C(NC3=C2C=CN=C3C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

> <INCHI_KEY>
InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45017546276285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
1.8469121656666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
212.2472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542985998251854

> <JCHEM_PKA_STRONGEST_BASIC>
6.153844207655581

> <JCHEM_POLAR_SURFACE_AREA>
37.91

> <JCHEM_REFRACTIVITY>
62.370000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
harmine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-METHOXY-1-METHYL-9H-BETA-CARBOLINE

$$$$


name: HS4
definition_checksum: 42b8a2e4e51342793315857deee973ff
format: sdf
definition:
HS4
  Mrv0541 02241213442D          

 21 22  0  0  0  0            999 V2000
    2.0767   -0.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.7889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.7889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -1.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07920

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2

> <INCHI_KEY>
InChIKey=OGRPZMQLAVBWPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.672366173137057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.051777572

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-oxo-2-[(4-phenylbenzene)sulfonamido]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.423441802333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
304.321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091888473752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159204322117368

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
75.99850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-oxo-2-(4-phenylbenzenesulfonamido)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide

$$$$


name: HS6
definition_checksum: 4bcdf243a61ecc76117664500e913c99
format: sdf
definition:
HS6
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
   -0.2485    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.2377    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07921

> <SMILES>
FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2

> <INCHI_KEY>
InChIKey=ATANXIMWDMRRIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.302493102838188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.011055617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7FN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-fluorobenzene)sulfonamido]-N-oxoacetamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.08108162333333346

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
246.216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091667642853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729032782582568

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
51.07870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluorobenzenesulfonamido)-N-oxoacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide

$$$$


name: HS7
definition_checksum: 799634dd3e168a1643125d8a82e7bcaa
format: sdf
definition:
HS7
  Mrv0541 02241213442D          

 15 15  0  0  0  0            999 V2000
   -2.4557   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -0.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.1018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07922

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2

> <INCHI_KEY>
InChIKey=LBEMJFIVKDOIBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.328201119062594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.020477444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-N-oxoacetamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.22378355966666663

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
228.225

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091884872678

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.154442821528447

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
50.86230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzenesulfonamido-N-oxoacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-oxo-2-(phenylsulfonylamino)ethanamide

$$$$


name: HSG
definition_checksum: 6609492372e3ded25f21da3e821a5830
format: sdf
definition:
HSG
  Mrv0541 02241213442D          

 25 25  0  0  0  0            999 V2000
   -4.2759    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2978    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2978   -1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -1.1357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688   -1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.7232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4399   -1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  1  1  0  0  0
 19 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07923

> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HEGSGKPQLMEBJL-QSLWVIQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.57497879911701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.188588628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
292.3685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.95220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl alpha-L-altropyranoside

$$$$


name: HSH
definition_checksum: 4be490e8a1f944f965857f0c74f43b89
format: sdf
definition:
HSH
  Mrv0541 02241213442D          

 25 25  0  0  0  0            999 V2000
   -4.2373    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9074    0.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3364    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3364   -1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.1046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9074   -1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4785   -1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 15  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  1  1  0  0  0
 19 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07924

> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=HEGSGKPQLMEBJL-MBJXGIAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27258715590785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
292.188588628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
292.3685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.95220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl beta-D-galactopyranoside

$$$$


name: HSP
definition_checksum: a39490982a25de42fab9c3e1c8cf16fa
format: sdf
definition:
HSP
  Mrv0541 02241213442D          

 17 17  0  0  0  0            999 V2000
    3.4958    0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.3844    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0766    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.0281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07925

> <SMILES>
OC1=CC=CC=C1[S@@](=O)CCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=FFIGWLBWBXCVHW-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.785098172931626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
278.037780792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15O5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(S)-(2-hydroxybenzene)sulfinyl]butyl}phosphonic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.4604851150000003

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
278.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.980242139771435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105586401013265

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1786943110872565

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
67.21549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(S)-2-hydroxybenzenesulfinyl]butylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

$$$$


name: HTA
definition_checksum: a2c6b50d05bca294c6f9a8c76aaae15a
format: sdf
definition:
HTA
  Mrv0541 02241213442D          

 29 29  0  0  0  0            999 V2000
    3.2465   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0862   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5341   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461    0.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -1.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3 28  1  1  0  0  0
  4 21  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 21  1  1  0  0  0
  9 29  1  1  0  0  0
 10 22  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07926

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=C(OC)C=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

> <INCHI_KEY>
InChIKey=QYZPDCGWIJYZMN-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17414206159504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
379.210721053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8894049530000006

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
379.4507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.642177433764033

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.89934097137555

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7094440220709876

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999998

> <JCHEM_REFRACTIVITY>
100.54739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANOYL]-O-TYROSINE-N-METHYLAMIDE

$$$$


name: HTC
definition_checksum: 5778ac3508a277993f3974b71d158f51
format: sdf
definition:
HTC
  Mrv0541 02241213442D          

 22 23  0  0  0  0            999 V2000
   -0.3824    0.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -2.5897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -0.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    1.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07927

> <SMILES>
OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(O)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=RDPXXOOKKRIKFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.734747588463044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
342.982043027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9NO7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.0353929673333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
343.332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.2942345748271835

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035327427363702

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173644839430371

> <JCHEM_POLAR_SURFACE_AREA>
141

> <JCHEM_REFRACTIVITY>
76.2734

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: HTF
definition_checksum: 4ec8cbf04ee9e016fd377060910c2e23
format: sdf
definition:
HTF
  Mrv0541 02241213442D          

 17 17  0  0  0  0            999 V2000
   -3.2556    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9284    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07928

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=JKEJEOJPJVRHMQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.924541437134167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]octanamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.841035357333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
227.3

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70647432481098

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4728686964355774

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
60.48990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]octanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE

$$$$


name: HWG
definition_checksum: 46ffcf2cdd372328e45e6f69ecb9173f
format: sdf
definition:
HWG
  Mrv0541 02241213442D          

 29 31  0  0  0  0            999 V2000
    1.7584   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -1.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -0.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -1.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    0.5601    0.0000 C   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
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07929

> <SMILES>
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=C(C)C2=C(OCCO2)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

> <INCHI_KEY>
InChIKey=JGJACZABNQGPMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02298480910635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.419643586666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
396.4794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.00263410556401

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0091515029130833

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
113.45609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE

$$$$


name: HXD
definition_checksum: fa564a659106fa55157a90ecd12e87aa
format: sdf
definition:
HXD
  Mrv0541 02241213442D          

 16 15  0  0  0  0            999 V2000
   -2.6479   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -0.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0683   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07930

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=MUCMKTPAZLSKTL-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.590153161296456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.2474970506666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
216.3172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.195100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-OH lauric aci

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-HYDROXYDODECANOIC ACID

$$$$


name: HXS
definition_checksum: 75a538f31012f82986ba0b58c591618d
format: sdf
definition:
HXS
  Mrv0541 02241213442D          

 22 23  0  0  0  0            999 V2000
   -1.0595    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0595   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0840    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 11  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07931

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

> <INCHI_KEY>
InChIKey=PBBGSZCBWVPOOL-HDICACEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.306252312554726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.365653387333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
270.3661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.528838560353584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92658743011141

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4484876357871075

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.6572

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol

$$$$


name: HZ3
definition_checksum: 8a0dc8ea6dea39769c2ba3d6cd7e214d
format: sdf
definition:
HZ3
  Mrv0541 02241213442D          

 31 34  0  0  0  0            999 V2000
   -1.3672    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.8340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5112    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -1.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3344   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479    1.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8 22  2  0  0  0  0
  9  8  1  0  0  0  0
  9 30  1  6  0  0  0
 10  9  1  0  0  0  0
 10 21  1  0  0  0  0
 11  9  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 21  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 29  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 26  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07932

> <SMILES>
[H][C@]12O[C@]([H])(C(C(=O)OC)=C1C(=O)OC)C(=C2C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+

> <INCHI_KEY>
InChIKey=CRLQCBACIMUGDZ-BGYRXZFFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03204363145712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
394.10525293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.0086940669999995

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
394.3741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441458001591387

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905478928790986

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295611540617428

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
103.30450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

$$$$


name: I0G
definition_checksum: 9f99f0355d1db7077629fc5c35da0c55
format: sdf
definition:
I0G
  Mrv0541 02241213442D          

 24 27  0  0  0  0            999 V2000
    0.2635   -3.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5611   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -3.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2549   -5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -2.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7427   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -4.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 24  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07933

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

> <INCHI_KEY>
InChIKey=XIESSJVMWNJCGZ-VKJFTORMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.267887756888275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.109975950666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
282.3337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.092446882589979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352871005849215

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867227581015765

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
80.49539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

$$$$


name: I11
definition_checksum: a52966d2f24ac27212d5660cc2175b7e
format: sdf
definition:
I11
  Mrv0541 02241213442D          

 33 35  0  0  0  0            999 V2000
   -4.7449   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -2.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.2143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9261    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.7466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    1.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 33  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07934

> <SMILES>
[H][C@](CCNC1=CC=[NH+]C=C1)(NC(=O)CNS(=O)(=O)C1CCCCC1)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1

> <INCHI_KEY>
InChIKey=KMUXFASJKPVMGU-HXUWFJFHSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55701825933321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
466.248800355

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C22H36N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.28625281692702575

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
466.617

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.218134882734436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.727507954431324

> <JCHEM_PKA_STRONGEST_BASIC>
8.775003503633522

> <JCHEM_POLAR_SURFACE_AREA>
121.74999999999999

> <JCHEM_REFRACTIVITY>
124.86639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3R)-3-(2-cyclohexanesulfonamidoacetamido)-4-oxo-4-(piperidin-1-yl)butyl]amino}pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE

$$$$


name: I15
definition_checksum: e8769f1c81b765847030b25cb77fc11c
format: sdf
definition:
I15
  Mrv0541 02241213452D          

 22 24  0  0  0  0            999 V2000
   -4.6370   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -6.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -8.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -9.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -8.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -6.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -5.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0659   -5.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7804   -6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -3.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -7.4985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949   -7.0860    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  3  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07935

> <SMILES>
CC1=NNC2=C1C(OC1=CC(=CC(=C1)C#N)C#N)=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

> <INCHI_KEY>
InChIKey=JYAHFMKZJRVTDT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.81240259385071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.076039135

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9FN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7828593533333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
292.2673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.327647425720016

> <JCHEM_PKA_STRONGEST_BASIC>
2.40578201569938

> <JCHEM_POLAR_SURFACE_AREA>
85.49

> <JCHEM_REFRACTIVITY>
78.56500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

$$$$


name: I19
definition_checksum: c84632706871ea0bcc1f3650782f2467
format: sdf
definition:
I19
  Mrv0541 02241213452D          

 34 37  0  0  0  0            999 V2000
   -2.8922   13.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   12.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632   13.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   12.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   11.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   11.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   10.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   10.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   11.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   11.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   12.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   12.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   13.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   14.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   14.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   15.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   14.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   13.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   13.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   14.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   14.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   15.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   16.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   16.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   16.7627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4657   15.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   17.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   18.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   17.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   12.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   11.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   10.5520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   17.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  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
 25 27  1  6  0  0  0
 25 34  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07936

> <SMILES>
[H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=BACSZMCLZIDTIO-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.13250812758092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
451.249586822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30FN7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.5307185673333343

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
451.5397

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.75754130711605

> <JCHEM_PKA_STRONGEST_BASIC>
8.813545389107539

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
126.92969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine

$$$$


name: I24
definition_checksum: b3f6305113b66d1f8e257403acb9f2b9
format: sdf
definition:
I24
  Mrv0541 02241213452D          

 32 35  0  0  0  0            999 V2000
    5.2472   27.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   27.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617   26.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   25.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   27.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   26.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   25.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   26.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   27.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   24.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   27.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   24.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   24.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   24.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   23.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   23.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   23.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   24.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   24.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761   28.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906   28.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3906   29.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   29.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   28.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   28.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   27.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   27.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   28.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   29.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   29.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   26.8296    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   29.6251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  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 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07937

> <SMILES>
CCCCOC1=NC(NCCN2CCOCC2)=C2N=CN(CC3=C(F)C=CC=C3F)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)

> <INCHI_KEY>
InChIKey=UGZWPZWADDDTRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.256303578996096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
446.22418058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28F2N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.649402248666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
446.4935

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.531596342074387

> <JCHEM_PKA_STRONGEST_BASIC>
6.39173845840765

> <JCHEM_POLAR_SURFACE_AREA>
77.33

> <JCHEM_REFRACTIVITY>
119.4112

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine

$$$$


name: I2H
definition_checksum: ed82ae33bc2466d01bbc02cfd4697f31
format: sdf
definition:
I2H
  Mrv0541 02241213452D          

 27 30  0  0  0  0            999 V2000
   -0.6282   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -2.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    1.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.8110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2297    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    1.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07938

> <SMILES>
[H][C@@]1(CCC2=C(O1)C(OC)=C(OC)C=C2CC1=CN=C(N)N=C1N)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h8-10,14H,3-7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=NDFSISRMJLBWAF-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.111033550926344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.184840654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.6087088446666664

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
356.4189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.330998646417772

> <JCHEM_PKA_STRONGEST_BASIC>
7.155119850685561

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.03219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-5-yl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman-5-yl]methyl]pyrimidine-2,4-diamine

$$$$


name: I38
definition_checksum: 41d66d9c6f2e1ca8eeeea5912c580664
format: sdf
definition:
I38
  Mrv0541 02241213452D          

 12 11  0  0  0  0            999 V2000
   -2.5839   -0.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    0.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9888    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07939

> <SMILES>
[H][C@](C)(NC(=O)CCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=JIAFOCJABIEPNM-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55558292622035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
177.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-sulfanylpropanamido)propanoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.08873062533333367

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
177.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.121979577861396

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.949047493457564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.757598348543831

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
42.371300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-sulfanylpropanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-MERCAPTOPROPANOYL)-D-ALANINE

$$$$


name: I40
definition_checksum: f5b9cda6c8606e448f40ef55ed3d9cd3
format: sdf
definition:
I40
  Mrv0541 02241213452D          

 23 26  0  0  0  0            999 V2000
    0.9577    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -3.2939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -3.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07940

> <SMILES>
IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)

> <INCHI_KEY>
InChIKey=ZUCWQTWGZGIYPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4393288830179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
414.059292038

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19IN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
5.583266362

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
414.2827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.87480048401612

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
105.20660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE

$$$$


name: I45
definition_checksum: f1bda6043ccedb56ca629154217f09b1
format: sdf
definition:
I45
  Mrv0541 02241213452D          

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    0.7674   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6615    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0529    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0905    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0905    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8049    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07941

> <SMILES>
CNC(=O)C1=CC=C(C)C(=C1)N1C(C)=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

> <INCHI_KEY>
InChIKey=KCAJXIDMCNPGHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78792284890537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.054711541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19BrF2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1,2-dihydropyridin-1-yl}-N,4-dimethylbenzamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.237491287666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
477.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793866334412641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9408543065828291

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.85319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl}-N,4-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide

$$$$


name: I46
definition_checksum: d00f240d7f794e219d96ce1f1c7d2c36
format: sdf
definition:
I46
  Mrv0541 02241213452D          

 19 21  0  0  0  0            999 V2000
    0.0307    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  4  2  0  0  0  0
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 17 14  2  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07942

> <SMILES>
FC1=CC=C(C=C1)C1=CNN=C1C1=CC(F)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)

> <INCHI_KEY>
InChIKey=YJCHZVXSPFPKMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.642405688354334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.076453713

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9F2N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.419392972666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
257.2382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.975770103932621

> <JCHEM_PKA_STRONGEST_BASIC>
1.6916045732299045

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
68.9364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

$$$$


name: I47
definition_checksum: 59d7fe4ef2809c60281c6162ccba71b2
format: sdf
definition:
I47
  Mrv0541 02241213452D          

 28 31  0  0  0  0            999 V2000
    1.7007    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1132   -0.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9862    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
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 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
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 18 17  1  0  0  0  0
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 24 11  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07943

> <SMILES>
OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=NC=NC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

> <INCHI_KEY>
InChIKey=CATQHDWESBRRQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37562773763099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
397.130552616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.5859085833333335

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
397.858

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.661621235481086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.439908941249115

> <JCHEM_PKA_STRONGEST_BASIC>
1.5449077606951098

> <JCHEM_POLAR_SURFACE_AREA>
95.00000000000001

> <JCHEM_REFRACTIVITY>
107.28359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

$$$$


name: I48
definition_checksum: 772d815a4a2f7e8e3707146ab3b1cc73
format: sdf
definition:
I48
  Mrv0541 02241213452D          

 27 29  0  0  0  0            999 V2000
   -5.3608    1.5674    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    0.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859   -0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07944

> <SMILES>
CC1=CC(OCCNC2=CC=[NH+]C=C2)=CC(NS(=O)(=O)C2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1

> <INCHI_KEY>
InChIKey=MPTWCWHNLVMCRW-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9919675718339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.138187275

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H22N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(3-benzenesulfonamido-5-methylphenoxy)ethyl]amino}pyridin-1-ium

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.8395278751061945

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
384.472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.679665194595079

> <JCHEM_PKA_STRONGEST_BASIC>
8.84793618666339

> <JCHEM_POLAR_SURFACE_AREA>
81.57

> <JCHEM_REFRACTIVITY>
107.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(3-benzenesulfonamido-5-methylphenoxy)ethyl]amino}pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE

$$$$


name: I4A
definition_checksum: 377208d5df27fb040c1be19b6461508f
format: sdf
definition:
I4A
  Mrv0541 02241213452D          

 27 30  0  0  0  0            999 V2000
    3.4126    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    3.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    3.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    3.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4 16  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6 14  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 22  1  0  0  0  0
 25 21  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07945

> <SMILES>
NC(=O)C1=CC=CC(CN2C3=C(CCCCC3)C3=CC=CC(C(O)=O)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)

> <INCHI_KEY>
InChIKey=GKBQRPKZHUFGOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39218239399618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
362.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-carbamoylphenyl)methyl]-5H,6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.1892967290000005

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
362.4217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513500001345864

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0918221276257576

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9575866281970095

> <JCHEM_POLAR_SURFACE_AREA>
85.32

> <JCHEM_REFRACTIVITY>
105.10309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-carbamoylphenyl)methyl]-6H,7H,8H,9H,10H-cyclohepta[b]indole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

$$$$


name: I50
definition_checksum: 292d9fe21e6b0f648dfd6c30c93460bd
format: sdf
definition:
I50
  Mrv0541 02241213452D          

 30 31  0  0  0  0            999 V2000
   -5.9378   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -1.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.4520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    1.0230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    0.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378    0.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.5165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 24  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 29  1  0  0  0  0
 13 26  2  0  0  0  0
 13 27  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 20  4  2  0  0  0  0
 21  6  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  2  0  0  0  0
 26 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07946

> <SMILES>
NC(=N)NOCCNC(=O)CC1=C(Cl)C=CC(NCC(F)(F)C2=CC=CC=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)

> <INCHI_KEY>
InChIKey=DZEJHPMTDNDECN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.33108249272537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
443.133587263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21ClF3N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.7036164993333323

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
443.851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.359368047554621

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.464815174415378

> <JCHEM_PKA_STRONGEST_BASIC>
9.809659828272727

> <JCHEM_POLAR_SURFACE_AREA>
112.25999999999999

> <JCHEM_REFRACTIVITY>
129.20959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

$$$$


name: I5S
definition_checksum: 28a4e467c0580c119bf3e09e872007f1
format: sdf
definition:
I5S
  Mrv0541 02241213452D          

 28 30  0  0  0  0            999 V2000
   -6.2990   -1.2297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.4203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    1.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556   -0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07947

> <SMILES>
ClC1=CC=C(COCCNCCNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

> <INCHI_KEY>
InChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.082982839376264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
419.107039982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3553397002872085

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
419.925

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.046892878636614

> <JCHEM_PKA_STRONGEST_BASIC>
8.418993632241053

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
110.5912

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE

$$$$


name: IAA
definition_checksum: eba1e5b34df8e69e85ce8a427a07549c
format: sdf
definition:
IAA
  Mrv0541 02241213452D          

 25 28  0  0  0  0            999 V2000
    0.8057   -3.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -2.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5546   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07949

> <SMILES>
OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+

> <INCHI_KEY>
InChIKey=BFQRPTKOSYMPOL-LALPNIDTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.428568355475036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(3E)-2-(2-oxo-3,7-dihydro-2H-indol-3-ylidene)-3,7-dihydro-2H-indol-3-ylidene]amino}oxy)acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
0.9606892567419452

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
335.3135

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.818979958428365

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.466946994742269

> <JCHEM_PKA_STRONGEST_BASIC>
1.9726030744485756

> <JCHEM_POLAR_SURFACE_AREA>
100.68

> <JCHEM_REFRACTIVITY>
94.0411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(3E)-2-(2-oxo-7H-indol-3-ylidene)-7H-indol-3-ylidene]amino}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE]AMINO}OXY)ACETIC ACID

$$$$


name: IAC
definition_checksum: 78d4d035ecea26b5c4fd6f33211fc5de
format: sdf
definition:
IAC
  Mrv0541 02241213452D          

 13 14  0  0  0  0            999 V2000
   -1.6444   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    2.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07950

> <SMILES>
OC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798282214489134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.709756098333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
175.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.189363501426207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.661850493370194

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
48.4521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1H-INDOL-3-YLACETIC ACID

$$$$


name: IAD
definition_checksum: 6fcafe0b06079599b0b3d3efea8a9436
format: sdf
definition:
IAD
  Mrv0541 02241213452D          

 22 23  0  0  0  0            999 V2000
   -4.0710    0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -0.0289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9276   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421   -1.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    0.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 22  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07951

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=VAFNMNRKDDAKRM-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.566306081854343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.531425191

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
290.2714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.52021986277329

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7408154764353134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6883227075491307

> <JCHEM_POLAR_SURFACE_AREA>
119.48999999999998

> <JCHEM_REFRACTIVITY>
71.78490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID

$$$$


name: IAG
definition_checksum: 8ec0a9031cc5632c3cf878f1ee385796
format: sdf
definition:
IAG
  Mrv0541 02241213452D          

 17 18  0  0  0  0            999 V2000
   -3.7692    0.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -1.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258   -0.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    1.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07952

> <SMILES>
OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
InChIKey=YDXXLJMIHMIOIF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.06061433521569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
232.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]acetic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.6044728586666668

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
232.2353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.58411739863908

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035278664130776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847558025395709

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
61.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1H-indol-3-yl)acetamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID

$$$$


name: IAV
definition_checksum: 321a42381137ec96143e14d4f54730a9
format: sdf
definition:
IAV
  Mrv0541 02241213452D          

 21 22  0  0  0  0            999 V2000
   -0.8514    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -1.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -1.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0889   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -1.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -2.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07953

> <SMILES>
[H][C@](NC(=O)CC1=CNC2=CC=CC=C12)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=AZEGJHGXTSUPPG-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.046500289567476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
274.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.060732322333333

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
274.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.2196210492504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154070918288609

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0782562900392296

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
74.7451

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2-(1H-indol-3-yl)acetamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1H-INDOL-3-YL-ACETYL]VALINE ACID

$$$$


name: IBM
definition_checksum: f89107f2dfd3d7d85bec21eebde6e4ce
format: sdf
definition:
IBM
  Mrv0541 02241213452D          

 16 17  0  0  0  0            999 V2000
   -1.7156   -0.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -2.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07954

> <SMILES>
CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

> <INCHI_KEY>
InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.519912244431342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.4356641993333336

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
222.2438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40813956980946

> <JCHEM_PKA_STRONGEST_BASIC>
2.4238107803722104

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
57.369

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(2-methylpropyl)-9H-purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-ISOBUTYL-1-METHYLXANTHINE

$$$$


name: IBR
definition_checksum: 95962d796cc80b6e2e44292de42ff153
format: sdf
definition:
IBR
  Mrv0541 02241213452D          

 16 16  0  0  0  0            999 V2000
   -1.2722   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.1276    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07955

> <SMILES>
NC1=CC(C=O)=C(CC(=O)OCCBr)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2

> <INCHI_KEY>
InChIKey=SMKXVWWBCFWRMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.820508660393656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.000055902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12BrNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.4904496586666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
286.122

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.13550183696578

> <JCHEM_POLAR_SURFACE_AREA>
69.39000000000001

> <JCHEM_REFRACTIVITY>
65.7459

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE

$$$$


name: ICL
definition_checksum: 462288dcef3bbe01ea00eee37157a67a
format: sdf
definition:
ICL
  Mrv0541 02241213452D          

 25 25  0  0  0  0            999 V2000
   -1.5535   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -2.3830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1245    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -0.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  1  0  0  0
 13 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07956

> <SMILES>
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=GBHYPZDGTWSQFR-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67479814084053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.134634941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
4.201730211999999

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
354.829

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.929092026622417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.962083629923173

> <JCHEM_PKA_STRONGEST_BASIC>
-6.206672216499372

> <JCHEM_POLAR_SURFACE_AREA>
84.50000000000001

> <JCHEM_REFRACTIVITY>
94.03200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

$$$$


name: ICU
definition_checksum: b56c6c92f1b6477c13c6c092cc7f4e5b
format: sdf
definition:
ICU
  Mrv0541 02241213452D          

 20 20  0  0  0  0            999 V2000
    1.2969   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -3.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8465    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07957

> <SMILES>
[H][C@](OC(C)=O)(C(=O)OC)C1=CC=C(N)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=DWYLZBJDRMVVPU-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.189180484334376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.074287153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-aminobenzoic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.05269813867775924

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
267.2347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.460173637173845

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3942633346169195

> <JCHEM_PKA_STRONGEST_BASIC>
3.04802848117158

> <JCHEM_POLAR_SURFACE_AREA>
115.92

> <JCHEM_REFRACTIVITY>
64.58100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE

$$$$


name: IDA
definition_checksum: 384d66ca24d85274ca7fabc18398804c
format: sdf
definition:
IDA
  Mrv0541 02241213452D          

 20 21  0  0  0  0            999 V2000
   -3.9580   -0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -2.5492    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07958

> <SMILES>
CCCC1=CC2=C(NC(CC(N)=O)=C2)C(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

> <INCHI_KEY>
InChIKey=OMLOGGCSARAIGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.825254629728285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
274.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.863121617

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
274.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.855819416618633

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.603580781870993

> <JCHEM_PKA_STRONGEST_BASIC>
-3.19289574951839

> <JCHEM_POLAR_SURFACE_AREA>
96.18

> <JCHEM_REFRACTIVITY>
75.70259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID

$$$$


name: IDZ
definition_checksum: e650ff14a89586eeb3482d2d95fde3c4
format: sdf
definition:
IDZ
  Mrv0541 02241213452D          

 18 21  0  0  0  0            999 V2000
    1.2775    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.5392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07959

> <SMILES>
N1N=C(C2=NC3=CC=CC=C3N2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=JTKFRFMSUBOCIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.347709139566994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
234.09054634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-1,3-benzodiazol-2-yl)-1H-indazole

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.9931864463333326

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
234.256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.477968533333051

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.109488943315995

> <JCHEM_PKA_STRONGEST_BASIC>
3.9364983476681434

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
79.71320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-1,3-benzodiazol-2-yl)-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE

$$$$


name: IEM
definition_checksum: fe06145be7a2aab70e9d3014ddef9841
format: sdf
definition:
IEM
  Mrv0541 02241213452D          

 22 22  0  0  0  0            999 V2000
    1.6995   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -0.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4439   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2706    0.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2706    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    0.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  6  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  6  0  0  0
  6 18  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07960

> <SMILES>
[H][C@]1(O)C=C(O[C@@]([H])(OCC(C)C)[C@]1([H])NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1

> <INCHI_KEY>
InChIKey=QDVFOADQCFRSSP-MKPLZMMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.531625081932493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
273.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.2739414323333329

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
273.2824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.507496896839605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7634149352605615

> <JCHEM_PKA_STRONGEST_BASIC>
-0.797809570955318

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
65.74849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-5-acetamido-4-hydroxy-6-(2-methylpropoxy)-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID

$$$$


