# compounds

name: IET
definition_checksum: 461d55ec0118b261a861c0fdda56041e
format: sdf
definition:
IET
  Mrv0541 02241213462D          

 23 24  0  0  0  0            999 V2000
   -2.2349    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -0.8555    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.6195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.4430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0519   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -1.2680    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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07961

> <SMILES>
ClC1=CC=CC(Cl)=C1CC(=N)NC(=S)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)

> <INCHI_KEY>
InChIKey=NWKJBFSBEAMDBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01230007265776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.015972508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12Cl2N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.667075413666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
363.264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.592080877545513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329271980254079

> <JCHEM_PKA_STRONGEST_BASIC>
5.641183994632477

> <JCHEM_POLAR_SURFACE_AREA>
71.69999999999999

> <JCHEM_REFRACTIVITY>
109.67960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

$$$$


name: IFA
definition_checksum: d123de24d0e6a965d744d9ecb8ff84a0
format: sdf
definition:
IFA
  Mrv0541 02241213462D          

 25 26  0  0  0  0            999 V2000
   -2.1909   -0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    0.6188    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  8  2  0  0  0  0
  3  4  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  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 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07962

> <SMILES>
COC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

> <INCHI_KEY>
InChIKey=ZMRRBWRMQPQQAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.033722561539676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.993557771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14F2INO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.116460667999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
461.1986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.490882353746024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.834652368737677

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650349079116554

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
96.49859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE

$$$$


name: IFB
definition_checksum: 4fbb5f7787d2e3818d98a42cf59ede52
format: sdf
definition:
IFB
  Mrv0541 02241213462D          

 24 25  0  0  0  0            999 V2000
   -5.2039    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.8537    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    1.8588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.8588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    1.8588    0.0000 C   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  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  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 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07963

> <SMILES>
OC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)

> <INCHI_KEY>
InChIKey=YZQVXOZCPWWABX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74188280658573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
446.977907707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12F2INO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.970566612

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
447.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.835363178615363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035468144214073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650466098085388

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
91.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-(2,4-difluorophenyl)-2-hydroxy-3-iodophenyl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE

$$$$


name: IH6
definition_checksum: 1f45d5aaf69c999c38991428a9b81d8e
format: sdf
definition:
IH6
  Mrv0541 02241213462D          

 27 28  0  0  0  0            999 V2000
   -0.0616    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    4.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    3.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    2.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -0.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -3.1246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.8871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7761   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -1.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  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  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
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  6  0  0  0
 20 27  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07964

> <SMILES>
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=CVZIHNYAZLXRRS-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.5387788822785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.097013204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.8199478363333328

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
398.497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72637609746245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699524399297827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.925871599701735

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
101.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-[4-(but-2-yn-1-yloxy)benzenesulfonyl]-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

$$$$


name: IHE
definition_checksum: bf0a264a4bfcf9e93687cdd77cdb0fa2
format: sdf
definition:
IHE
  Mrv0541 02241213462D          

 27 30  0  0  0  0            999 V2000
   -1.7453    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    2.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    1.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -3.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  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
  3  7  1  0  0  0  0
  5  6  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
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  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 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07965

> <SMILES>
CN1CCN(CCN2C=NC3=C(NC4CCCCC4)N=C(N=C23)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

> <INCHI_KEY>
InChIKey=OGODDSLNRULSMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.418307969653036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.243692936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1885280899999997

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
368.4792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.529139203632205

> <JCHEM_PKA_STRONGEST_BASIC>
8.333356395976582

> <JCHEM_POLAR_SURFACE_AREA>
85.9

> <JCHEM_REFRACTIVITY>
107.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07965

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE

$$$$


name: IHH
definition_checksum: e25c9391f3375d99d27f12594c48af4b
format: sdf
definition:
IHH
  Mrv0541 02241213462D          

 29 33  0  0  0  0            999 V2000
   -2.0939    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
 17 20  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
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07966

> <SMILES>
N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1

> <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,(H3,24,25,26,27,28,29)

> <INCHI_KEY>
InChIKey=NVMCVWOODOWOLT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16262632965801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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}amino)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.795826960666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
381.4332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.913540872819276

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.996726900035034

> <JCHEM_PKA_STRONGEST_BASIC>
4.320594573033085

> <JCHEM_POLAR_SURFACE_AREA>
102.31

> <JCHEM_REFRACTIVITY>
112.66330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

$$$$


name: IHI
definition_checksum: 086a7dedd850d40b52b2da902dcfbaa2
format: sdf
definition:
IHI
  Mrv0541 02241213462D          

 32 36  0  0  0  0            999 V2000
    3.2901   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -1.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    0.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -2.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175    0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -3.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -6.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -7.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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 20 21  1  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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07967

> <SMILES>
N#CC1=NC2=C(N=CN2C2CCCC2)C(NC2=CC=CC=C2OCCCN2C=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)

> <INCHI_KEY>
InChIKey=JJNKDTWKWYLERH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82858849459368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
428.20730743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.404387868333332

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
428.4897

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.694547480282061

> <JCHEM_PKA_STRONGEST_BASIC>
6.788924681741528

> <JCHEM_POLAR_SURFACE_AREA>
106.47000000000001

> <JCHEM_REFRACTIVITY>
120.3466

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-cyclopentyl-6-({2-[3-(imidazol-1-yl)propoxy]phenyl}amino)purine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE

$$$$


name: IHU
definition_checksum: 693ff8c6ab70384d6b25f712e9d7e844
format: sdf
definition:
IHU
  Mrv0541 02241213462D          

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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07968

> <SMILES>
COC1=CC=C(O)C=C1NC(=O)NC(=O)C1=CC=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)

> <INCHI_KEY>
InChIKey=RFOBTYLRURSVJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11709423863715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.046962794

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12ClFN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-chloro-4-fluorophenyl)carbonyl]-3-(5-hydroxy-2-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0057034189999996

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
338.718

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.82973283998318

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.189019813054465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856236697412768

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
83.29939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-chloro-4-fluorophenyl)carbonyl]-3-(5-hydroxy-2-methoxyphenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

$$$$


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definition_checksum: 6a0c731ff11add8acfe53c7387bef21c
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IHX
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07969

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=C(C=C2N=C1)C(F)(F)F)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3

> <INCHI_KEY>
InChIKey=QNCYYRHIUFGGJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.837985651764875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.151095865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.070207859666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
388.3863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.753920323612046

> <JCHEM_PKA_STRONGEST_BASIC>
7.484784073175983

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
101.33340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

$$$$


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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07970

> <SMILES>
CC1=C(NC2=CC(=CN=C2)C(N)=O)C=C(C=C1)C(=O)NC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)

> <INCHI_KEY>
InChIKey=SAAYRHKJHDIDPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80965381564071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.130360423

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H17F3N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.529294135333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
414.3805

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.436567150883278

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.554164065622974

> <JCHEM_PKA_STRONGEST_BASIC>
3.8746457990751373

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
108.01409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide

$$$$


name: II2
definition_checksum: 2a82394e83cf7abda7ec18d53cb895b9
format: sdf
definition:
II2
  Mrv0541 02241213462D          

 26 29  0  0  0  0            999 V2000
    1.3308    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.9617    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  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
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  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
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07971

> <SMILES>
NC1=CC=C(SC2=CC=C(C=C2)N2C(=O)C3=C(C=C(N)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

> <INCHI_KEY>
InChIKey=FQQVTDIBUYSVHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.569450261546514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
361.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.105955108333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
361.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8304945811876165

> <JCHEM_POLAR_SURFACE_AREA>
89.42

> <JCHEM_REFRACTIVITY>
106.07400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE

$$$$


name: II4
definition_checksum: 3adc32d81d03fbb9db947258987606c5
format: sdf
definition:
II4
  Mrv0541 02241213462D          

 17 19  0  0  0  0            999 V2000
    1.4367   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07972

> <SMILES>
CC1=CC=CC(=C1)N1C=NC2=CC(N)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

> <INCHI_KEY>
InChIKey=VFSVFGIODYZMOF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.962863412118345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.110947431

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methylphenyl)-1H-1,3-benzodiazol-5-amine

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.4386

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
223.2731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.77397928107821

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
79.70370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylphenyl)-1,3-benzodiazol-5-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE

$$$$


name: IID
definition_checksum: be9838ada7361b754f57d63aa821aae3
format: sdf
definition:
IID
  Mrv0541 02241213462D          

 30 33  0  0  0  0            999 V2000
    3.1531    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.2891    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07973

> <SMILES>
COC1=CC(CN2C(=CC3=C2C=CC=C3)C(=O)NC2CCN(CC2)C(C)C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)

> <INCHI_KEY>
InChIKey=GIPCBGDQVGKMPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.61080228304259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
405.241627251

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.656992316333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
405.5325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.9580887339214

> <JCHEM_PKA_STRONGEST_BASIC>
9.149052389460644

> <JCHEM_POLAR_SURFACE_AREA>
46.50000000000001

> <JCHEM_REFRACTIVITY>
121.5881

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-isopropylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE

$$$$


name: IIE
definition_checksum: aa6eb8244cd0cee35ad6c1d8c8c79451
format: sdf
definition:
IIE
  Mrv0541 02241213462D          

 32 35  0  0  0  0            999 V2000
    2.8867    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.0093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0493   -0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  1  0  0  0  0
 12 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 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07974

> <SMILES>
CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
InChIKey=BDLMBQRBNPDCSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59795371290937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.197903899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H29ClN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.606520346999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
452.976

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.981076241669484

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290607929923702

> <JCHEM_PKA_STRONGEST_BASIC>
9.147842450823038

> <JCHEM_POLAR_SURFACE_AREA>
66.37

> <JCHEM_REFRACTIVITY>
129.679

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(4-chlorophenyl)carbamoyl]methyl}-N-(1-isopropylpiperidin-4-yl)indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

$$$$


name: ILB
definition_checksum: 8ac74b6dc10d40fd03c00a91cc7ed320
format: sdf
definition:
ILB
  Mrv0541 02241213462D          

 30 32  0  0  0  0            999 V2000
    2.4665    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.4451    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -0.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.2729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -1.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.3395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.8692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
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  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07975

> <SMILES>
OC(=O)C1=C(CCC1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC=CC(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=VTGXLCZUWFYELR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05822317585954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.084298966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14F5NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.529072128333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
427.3215

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.714036577636135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0480392684865056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5491954319282648

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
93.03659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID

$$$$


name: ILC
definition_checksum: 291b28954dd9f5bb309d1c350793d774
format: sdf
definition:
ILC
  Mrv0541 02241213462D          

 26 28  0  0  0  0            999 V2000
    0.7968    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -0.8963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4948   -4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -4.2283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -3.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 24  1  0  0  0  0
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 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07976

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=GIUMGVUBDBDTDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95567562292731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.062756836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14FNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.267850935333332

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
371.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.363002456044681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1684253218547505

> <JCHEM_PKA_STRONGEST_BASIC>
-4.547256910745785

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.55339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl}thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: ILF
definition_checksum: ca3f2fa774e2df4c1c687f634a575f2b
format: sdf
definition:
ILF
  Mrv0541 02241213462D          

 30 32  0  0  0  0            999 V2000
    0.3587    3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -3.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    3.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    4.7162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    3.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    3.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.0588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -4.3909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -3.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -2.5443    0.0000 O   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 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07977

> <SMILES>
OC(=O)C1=C(C=CS1)C(=O)NC1=C(F)C=C(C=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)

> <INCHI_KEY>
InChIKey=CGNHUSCKOHDSMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46127534991213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
443.025069528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H10F5NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.999335723666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
443.344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.2357065624575805

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.168126683875844

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824124550949357

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.37689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: ILH
definition_checksum: 9d18822f5f0cae3a8e7e7c786283ba19
format: sdf
definition:
ILH
  Mrv0541 02241213462D          

 32 34  0  0  0  0            999 V2000
   -1.2507    3.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    1.2505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -0.0844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.7642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.4293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.6686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -2.3454    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  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
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07978

> <SMILES>
OC(=O)C1=C(C=CC1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C1=CC(OC(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)

> <INCHI_KEY>
InChIKey=ULMUPVXFUDHRGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.66225487072877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
461.049805248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H10F7NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
5.452554344333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
461.2865

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.901950855798324

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.563649032072776

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6057213745197698

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
94.58600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID

$$$$


name: IM3
definition_checksum: 9f9538af22da9c38989bf93f523b5663
format: sdf
definition:
IM3
  Mrv0541 02241213462D          

 14 14  0  0  0  0            999 V2000
    4.5048   -0.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -1.3454    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07979

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)

> <INCHI_KEY>
InChIKey=VFINRVRRNHRWEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.149291211596733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
195.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.8170389221394162

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
195.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.27710540523681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.621774971340112

> <JCHEM_PKA_STRONGEST_BASIC>
2.6013953018141325

> <JCHEM_POLAR_SURFACE_AREA>
101.61

> <JCHEM_REFRACTIVITY>
59.14540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID

$$$$


name: IM4
definition_checksum: a948a664992a32f7b67a0d33a967b9de
format: sdf
definition:
IM4
  Mrv0541 02241213462D          

 17 18  0  0  0  0            999 V2000
    1.2966    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    3.4682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    2.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442   -0.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -2.2204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0648   -2.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.3066    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  2  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07980

> <SMILES>
[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

> <INCHI_KEY>
InChIKey=YWTYJOPNNQFBPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.282138565661327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.052302296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-{[(2E)-2-(nitroimino)imidazolidin-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.7601845766666668

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
255.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5024476418020916

> <JCHEM_POLAR_SURFACE_AREA>
86.34

> <JCHEM_REFRACTIVITY>
63.549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidacloprid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine

$$$$


name: IM8
definition_checksum: b228d38efb793146469b7f0ed7629ed0
format: sdf
definition:
IM8
  Mrv0541 02241213462D          

 31 33  0  0  0  0            999 V2000
    1.0909   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -3.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8582    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  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 25  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 24 28  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07981

> <SMILES>
[H][C@@](CC)(CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=GKJWXEORYGBJFS-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66071201616481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
428.150285005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(2R)-1-hydroxybutan-2-yl]acetamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.1954032393333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
428.909

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.244482760366402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62965451786022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4059274032054163

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
116.76459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(2R)-1-hydroxybutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE

$$$$


name: IM9
definition_checksum: c26f77e9acf41c32e6e64ee20e359b72
format: sdf
definition:
IM9
  Mrv0541 02241213462D          

 32 35  0  0  0  0            999 V2000
    1.8487   13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   12.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   13.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   11.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   11.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   10.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   11.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   11.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   11.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   12.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   12.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   13.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   14.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   14.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908   15.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   15.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   14.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   13.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   15.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   16.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   17.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   16.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   15.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   15.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   17.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   18.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   17.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   17.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893   12.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  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 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07982

> <SMILES>
CC(C)N1C(C)=NC=C1C1=NC(NC2=CC=C(C=C2)N2CCN(CC2)C(=O)CO)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)

> <INCHI_KEY>
InChIKey=PVTKDXZNSUHUMO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98756375232496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.238273207

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
1.4879875466666679

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
435.5221

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.61480692005454

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584378413983373

> <JCHEM_PKA_STRONGEST_BASIC>
6.257456622731857

> <JCHEM_POLAR_SURFACE_AREA>
99.41000000000001

> <JCHEM_REFRACTIVITY>
123.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-[4-(4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}phenyl)piperazin-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol

$$$$


name: IMM
definition_checksum: 22509ff6636f9719cad1608bd25eac7a
format: sdf
definition:
IMM
  Mrv0541 02241213462D          

 25 27  0  0  0  0            999 V2000
    0.0569   -0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2600    2.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 21  2  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
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07983

> <SMILES>
COC1=CC=C2N(C(=O)C3=CC=C(I)C=C3)C(C)=C(CC(O)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=CXBFZYKAVCAPSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05319154127655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
449.012401425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16INO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(4-iodophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.854574181666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
449.2391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.837170698006322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.272346290929774

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
103.36829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(4-iodophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

$$$$


name: IMS
definition_checksum: 21ef81754b17291dd28c6ba6936002da
format: sdf
definition:
IMS
  Mrv0541 02241213462D          

 31 33  0  0  0  0            999 V2000
   -0.0093    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -2.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7766   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9428    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2015    3.9223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.6965    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 22  1  0  0  0  0
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  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07984

> <SMILES>
[H][C@](CC)(CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=GKJWXEORYGBJFS-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52711541360203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
428.150285005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(2S)-1-hydroxybutan-2-yl]acetamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.1954032393333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
428.909

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.244482760366402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62965451786022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4059274032054163

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
116.7646

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(2S)-1-hydroxybutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE

$$$$


name: IN4
definition_checksum: 406a240ae64a34943f73a8266d30a63f
format: sdf
definition:
IN4
  Mrv0541 02241213472D          

 27 28  0  0  0  0            999 V2000
    0.7019   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0125    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -3.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5849    2.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07985

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=PVALLOSAENRPQO-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81468977491049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
352.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.3523541740000002

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
352.4302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.946705795090988

> <JCHEM_POLAR_SURFACE_AREA>
126.04

> <JCHEM_REFRACTIVITY>
123.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

$$$$


name: IN7
definition_checksum: 93f572fa7d9df7dae591f7c6abecdc87
format: sdf
definition:
IN7
  Mrv0541 02241213472D          

 26 28  0  0  0  0            999 V2000
    0.3681    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694    1.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    1.5861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07986

> <SMILES>
OC(=O)CNS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)

> <INCHI_KEY>
InChIKey=GNSLACGSDSJAIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02736898545162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.130027892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(4-phenylpiperidin-1-yl)benzene]sulfonamido}acetic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.9679689684747312

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
374.454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.89570115262688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6118960736331887

> <JCHEM_PKA_STRONGEST_BASIC>
3.2427518145487015

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
100.4114

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-phenylpiperidin-1-yl)benzenesulfonamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID

$$$$


name: IN8
definition_checksum: 636297ec635eec6d6f85e93d187021b7
format: sdf
definition:
IN8
  Mrv0541 02241213472D          

 29 31  0  0  0  0            999 V2000
   -3.4872   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -0.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    0.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -0.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134   -0.0455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -0.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6293    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  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
  8 23  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 29  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07987

> <SMILES>
[H][C@](CC(=O)NC1=NN=C(S)S1)(NC(=O)OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=AWAKNMKLVLWIIQ-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.233896373088626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.082031842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.707443393333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
414.501

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.741800041112565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.803199515282975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3783911301820635

> <JCHEM_POLAR_SURFACE_AREA>
93.21000000000001

> <JCHEM_REFRACTIVITY>
111.23049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

$$$$


name: IN9
definition_checksum: 58822ce2ba58c4349c714734d6a35469
format: sdf
definition:
IN9
  Mrv0541 02241213472D          

 28 29  0  0  0  0            999 V2000
   -1.4386   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.1956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -2.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -3.5681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -0.0130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4489   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    0.7015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    3.5594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    3.5594    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.1304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07988

> <SMILES>
[H][C@@](CC1=C(F)C(F)=C(F)C(F)=C1F)(NC(=O)NC1=NN=C(S)S1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=HZAXNPDJVFUGDS-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.268568238482665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
427.019606994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10F5N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.1711570399999998

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
427.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.587603561969058

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.452251766959989

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336205821000698

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.78039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE

$$$$


name: INC
definition_checksum: b260b2878922a55f8871f2881393fff4
format: sdf
definition:
INC
  Mrv0541 02241213472D          

 15 14  0  0  0  0            999 V2000
    0.8193   -2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -0.3611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6096    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -0.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.6531    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
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07989

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
InChIKey=OVUHENJPIUQHLJ-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.092056074075234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
203.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.6369577733333339

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
203.2356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6793777586001335

> <JCHEM_PKA_STRONGEST_BASIC>
-6.000840168388302

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
50.1484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

$$$$


name: INK
definition_checksum: 6135dba9865c2c251746d0125048f740
format: sdf
definition:
INK
  Mrv0541 02241213472D          

 17 17  0  0  0  0            999 V2000
   -2.1279    0.0737    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8423   -0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.0737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  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>
DB07990

> <SMILES>
[H][C@@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1

> <INCHI_KEY>
InChIKey=YEIXDWIEYXZUBR-QLJPJBMISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.609804250195502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
262.052558597

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16ClO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((2R)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.817480814

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
262.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851898084960938

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
64.72700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-((2R)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

$$$$


name: IOK
definition_checksum: d77fe5140cce73db03a93fb80f70b398
format: sdf
definition:
IOK
  Mrv0541 02241213472D          

 31 34  0  0  0  0            999 V2000
   -5.2485    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    2.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    4.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1051    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    3.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    5.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585    4.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    5.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    6.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    6.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    5.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    3.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07991

> <SMILES>
[H][C@@](C)(CCC1=CC=C(O)C=C1)NC(=O)CC1=C(NC2=C1C=CC=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=APLJSSOXDWUNGV-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86403271359376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.199428086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H26N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.264428726333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
398.4968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.75105979076

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505600051904485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6800754217649523

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
120.55300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE

$$$$


name: IOS
definition_checksum: a8f56ba3d7501aa7b0cb5b10eae7c41f
format: sdf
definition:
IOS
  Mrv0541 02241213472D          

 14 15  0  0  0  0            999 V2000
   -1.1445    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.2404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    2.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07992

> <SMILES>
OS(=O)(=O)OC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

> <INCHI_KEY>
InChIKey=BXFFHSIDQOFMLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.383800030974804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.009578407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1H-indol-3-yloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
1.2931291409999999

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
213.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.813693057567008

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8154557521719683

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
49.1172

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-indol-3-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-SULFOOXY-1H-INDOLE

$$$$


name: IP6
definition_checksum: 7b8acd0172ee009e2c7c28ae3f07070a
format: sdf
definition:
IP6
  Mrv0541 02241213472D          

 24 27  0  0  0  0            999 V2000
    2.9574   -1.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -2.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -0.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.0261    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  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
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 24  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07993

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

> <INCHI_KEY>
InChIKey=LPQUIIHPUGDHJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80506372143823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
314.153146596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-{[3-(1H-indol-6-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.4643435646666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
314.3837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.291229680491675

> <JCHEM_PKA_STRONGEST_BASIC>
7.118932527929788

> <JCHEM_POLAR_SURFACE_AREA>
66.72999999999999

> <JCHEM_REFRACTIVITY>
99.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-{[3-(1H-indol-6-yl)phenyl]methyl}pyridine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$


name: IP7
definition_checksum: 283a12f79b9eff63bbe6da77feeba243
format: sdf
definition:
IP7
  Mrv0541 02241213472D          

 32 36  0  0  0  0            999 V2000
    2.2421   -2.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -4.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.9664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.5086    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
  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 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 24  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 32  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07994

> <SMILES>
NC1=NC=CC=C1NCC1=C(OCC2=NC=CC=C2)C=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

> <INCHI_KEY>
InChIKey=KMBPJSHPAXOXBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.194005017231305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8949448796666672

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MASS>
421.4937

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.296070087586386

> <JCHEM_PKA_STRONGEST_BASIC>
7.104052302269503

> <JCHEM_POLAR_SURFACE_AREA>
88.85

> <JCHEM_REFRACTIVITY>
128.3408

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$


name: IQB
definition_checksum: c452a70eabc418f8c71ec14a88472490
format: sdf
definition:
IQB
  Mrv0541 02241213472D          

 27 29  0  0  0  0            999 V2000
   -2.5802   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5802   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.0228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -1.2603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 10  2  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07995

> <SMILES>
BrC1=CC=C(\C=C\CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

> <INCHI_KEY>
InChIKey=ZKZXNDJNWUTGDK-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.911878863253776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
445.045960236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20BrN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.228462418916551

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MASS>
446.361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041068306389665

> <JCHEM_PKA_STRONGEST_BASIC>
8.0958727028518

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
112.68430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE

$$$$


name: IQP
definition_checksum: 7db3dab734be52498a2a47407b6fa2e5
format: sdf
definition:
IQP
  Mrv0541 02241213472D          

 21 23  0  0  0  0            999 V2000
   -0.3776    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -0.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -1.3755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0513   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776   -2.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921   -1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 10  2  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 21  1  6  0  0  0
 17 18  1  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>
DB07996

> <SMILES>
[H][C@]1(C)CNCCN1S(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=BDVFVCGFMNCYPV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.158986621451692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-2-methylpiperazine-1-sulfonyl]isoquinoline

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.6790797129999995

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
291.369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.32839217370959

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.47679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S)-2-methylpiperazine-1-sulfonyl]isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE

$$$$


name: IQS
definition_checksum: 5851d1ef0b25650ef93c1d740be05c92
format: sdf
definition:
IQS
  Mrv0541 02241213472D          

 18 19  0  0  0  0            999 V2000
   -0.6145   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.9643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999    0.1393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 10  2  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
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07997

> <SMILES>
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

> <INCHI_KEY>
InChIKey=PJWUXKNZVMEPPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33956875155619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.10264418835837558

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
265.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.072229383267695

> <JCHEM_PKA_STRONGEST_BASIC>
8.924526169848336

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
70.1303

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE

$$$$


name: ITA
definition_checksum: 2846abbb7ab8b0836108724fa5318b3b
format: sdf
definition:
ITA
  Mrv0541 02241213472D          

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    1.3642    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -2.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -0.7282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5076    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6982   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 27  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
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 14 15  2  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07999

> <SMILES>
OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
InChIKey=IXLBOIRSEDMRPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.363218750107436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.015451645

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11NO9S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.6214099166666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
393.325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1024555059950485

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4998167390028643

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023994749042165

> <JCHEM_POLAR_SURFACE_AREA>
155.35000000000002

> <JCHEM_REFRACTIVITY>
87.93569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazol-4-yl]carbonyloxy}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID

$$$$


name: ITB
definition_checksum: 43ba2fbc6a29e19c939b153e976879d5
format: sdf
definition:
ITB
  Mrv0541 02241213472D          

 23 25  0  0  0  0            999 V2000
    1.3676   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    0.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.4429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08000

> <SMILES>
OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

> <INCHI_KEY>
InChIKey=ZTJGXDGAXGWOGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.056769640111035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.009972337

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7975325523333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
335.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.985936321743485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7993042697986592

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
77.08200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethyl)-1,3,3-trioxo-3$l^{6},2-naphtho[1,2-d][1$l^{6},2]thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE

$$$$


name: IX1
definition_checksum: a901cd01da9123314ceba6e87893a010
format: sdf
definition:
IX1
  Mrv0541 02241213472D          

 31 33  0  0  0  0            999 V2000
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08001

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(=CC=C1)C1=C(CO)C(=NO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

> <INCHI_KEY>
InChIKey=DQSRCEFDWMQCCV-GQCTYLIASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.5663064279889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
425.111066589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19NO8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.707730335

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
425.3882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781717148273035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.860289701822675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1561262245489177

> <JCHEM_POLAR_SURFACE_AREA>
139.32000000000002

> <JCHEM_REFRACTIVITY>
111.61439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-4-(hydroxymethyl)-1,2-oxazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID

$$$$


name: IZD
definition_checksum: 20fbd42e15d15b88fc53dcff67058ee5
format: sdf
definition:
IZD
  Mrv0541 02241213472D          

 37 39  0  0  0  0            999 V2000
   -6.1293    3.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8830    3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0225    4.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155    4.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524    5.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2555    4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4148    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.6618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5569    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    2.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    2.2493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1280    3.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    2.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    3.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    2.8332    0.0000 H   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
  1  9  1  6  0  0  0
  1 35  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  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
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 16 36  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 22 37  1  6  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08003

> <SMILES>
[H][C@@](CC1=CC=C(C=C1)[C@]1([H])CC(=O)NS1(=O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=UILYPHAKDBTKQV-UFYCRDLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93375731955108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
486.157305274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.283600232

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
486.541

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.924263932470481

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958279356755804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4323070199323258

> <JCHEM_POLAR_SURFACE_AREA>
164.53

> <JCHEM_REFRACTIVITY>
122.5442

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOTHIAZOLIDINONE ANALOG

$$$$


name: IZZ
definition_checksum: e37cd9e6dc570a5c1692836ab0dfea57
format: sdf
definition:
IZZ
  Mrv0541 02241213472D          

 24 26  0  0  0  0            999 V2000
    3.6274   -0.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -0.4413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1985   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    1.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 24  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08004

> <SMILES>
[H][C@](CO)(NC1=NN2C(C=C1)=NC=C2C1=CC(N)=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=PUMVONFFLKPPIM-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52841234922667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
311.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.072477044

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
311.3815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.449099524573278

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096475144897532

> <JCHEM_PKA_STRONGEST_BASIC>
4.383644108952864

> <JCHEM_POLAR_SURFACE_AREA>
88.47

> <JCHEM_REFRACTIVITY>
103.7017

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

$$$$


name: J07
definition_checksum: 09a1dc25bc798f4e9989973010197efc
format: sdf
definition:
J07
  Mrv0541 02241213472D          

 28 31  0  0  0  0            999 V2000
   -2.6977   -4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -3.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    0.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4033    4.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    3.6892    0.0000 C   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
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  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
 16 19  1  0  0  0  0
 18 17  2  0  0  0  0
 20 28  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08005

> <SMILES>
CCNC(=O)N1CCC(CC1)NC1=NC(C2=CNC3=CC=CC=C23)=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)

> <INCHI_KEY>
InChIKey=ARMFMDYRYOKSOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82305999998803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.162187095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23ClN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.4378209136666658

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
398.889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.767013622358643

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.160923062187031

> <JCHEM_PKA_STRONGEST_BASIC>
2.6773256307359063

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
111.56190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

$$$$


name: J4Z
definition_checksum: db9288d6a838f9575c2ba93041ea296d
format: sdf
definition:
J4Z
  Mrv0541 02241213472D          

 25 29  0  0  0  0            999 V2000
   -0.2684    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    1.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  2  1  0  0  0  0
  4 20  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6 21  2  0  0  0  0
  7  5  1  0  0  0  0
  8 20  2  0  0  0  0
  9  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  2  0  0  0  0
 18 19  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08006

> <SMILES>
CC1=NC2=NC=NN2C(NC2=CC3=CC4=CC=CC=C4C=C3C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

> <INCHI_KEY>
InChIKey=OXYDLVAOXASTMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92675791678022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.852093058666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
325.3666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.435893064587855

> <JCHEM_PKA_STRONGEST_BASIC>
0.33265699225028456

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.83630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

$$$$


name: J54
definition_checksum: 1fb4306b88d4c579ec62c8d641426cb5
format: sdf
definition:
J54
  Mrv0541 02241213472D          

 18 18  0  0  0  0            999 V2000
   -3.6747   -0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2457   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -0.3215    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 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  6  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
  9 10  1  0  0  0  0
 10 11  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
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08007

> <SMILES>
[H][C@@](O)(CNC(=O)NCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=KGFDIRSBGRVEFZ-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.776719924854582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
238.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.19217102899999994

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
238.2399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.848937621251622

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.66536148032741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1016498838605595

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
59.670800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID

$$$$


name: J5Z
definition_checksum: a193fb2d2f4999080b99d892e4292dd8
format: sdf
definition:
J5Z
  Mrv0541 02241213472D          

 21 23  0  0  0  0            999 V2000
   -0.9435   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    2.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.2834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.5854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -1.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  2  1  0  0  0  0
  4 17  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6 18  2  0  0  0  0
  7  5  1  0  0  0  0
  8 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  2  0  0  0  0
 13  4  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 15 16  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08008

> <SMILES>
CC1=NC2=NC=NN2C(NC2=CC=C(C=C2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

> <INCHI_KEY>
InChIKey=LRHHXKBKRNNFRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29536181557794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
293.08882996

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10F3N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.750988027

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
293.2472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.541253846512916

> <JCHEM_PKA_STRONGEST_BASIC>
0.3340707114919169

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
81.90960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

$$$$


name: J60
definition_checksum: 1b1e17e09d0690e53562304ca80a7517
format: sdf
definition:
J60
  Mrv0541 02241213472D          

 29 31  0  0  0  0            999 V2000
   -2.3750   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -6.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -6.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -5.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -6.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974   -6.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -6.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444   -5.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -5.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -1.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.0287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.8788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -3.2513    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
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08009

> <SMILES>
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(Cl)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <INCHI_KEY>
InChIKey=XPLJEFSRINKZLC-ATVHPVEESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.588950979809425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.182253835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27ClN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.388719553666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
414.928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.23726968833697

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.267180786346234

> <JCHEM_PKA_STRONGEST_BASIC>
9.041745048202758

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
120.85469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE

$$$$


name: J67
definition_checksum: eecf24b0965e66d43e3907da98fed76d
format: sdf
definition:
J67
  Mrv0541 02241213472D          

 32 36  0  0  0  0            999 V2000
   -1.1145    1.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625    0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -0.5053    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695   -2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    4.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  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
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 32  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 26  2  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 32 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08010

> <SMILES>
O\N=C1/C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=CC(\C=C\C3=CC=CC=C3)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-

> <INCHI_KEY>
InChIKey=DDHASJXGNUWZTM-ZLEWNXFRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.704482166825166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.132885311

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H19FN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-[(E)-2-phenylethenyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.688786974666668

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
430.4278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.659399871106497

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6513926478463223

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
118.56720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-[(E)-2-phenylethenyl]indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E)-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime

$$$$


name: J72
definition_checksum: 9fb84247d181e235763ebee2af6ac0ff
format: sdf
definition:
J72
  Mrv0541 02241213472D          

 25 28  0  0  0  0            999 V2000
    0.8328    3.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    2.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.7304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -2.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637    2.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  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
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 25  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08011

> <SMILES>
O\N=C1\C(=O)N(CC2=C3OCOCC3=CC(F)=C2)C2=CC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+

> <INCHI_KEY>
InChIKey=DXIHOIDYHQSQKJ-HMMYKYKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007536754813888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.076513292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12F2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.491647875666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
346.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.644385177826862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8407291576304803

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
83.32880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime

$$$$


name: J77
definition_checksum: aa0d4a36394454f45d90df7a7604baf8
format: sdf
definition:
J77
  Mrv0541 02241213482D          

 27 29  0  0  0  0            999 V2000
    1.2673    5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    3.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -5.2531    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 20 23  1  0  0  0  0
 21 22  2  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
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08012

> <SMILES>
CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

> <INCHI_KEY>
InChIKey=KCHIOGFOPPOUJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26214518374097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.205241745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.449386809000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
369.4574

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879594257959

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
107.35210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE

$$$$


name: J78
definition_checksum: 1d2f888de9c5a9fdf836ed9402574bda
format: sdf
definition:
J78
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
   -5.6305    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -2.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -1.3126    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  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>
DB08013

> <SMILES>
CCOC(=O)C1=CC=C(OCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

> <INCHI_KEY>
InChIKey=UEIUDEUUVLYRFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.57341567366281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.220891809

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.893955474000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
383.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879773198742

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
111.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE

$$$$


name: J80
definition_checksum: 07c00338d6495c3ec85a5f38d76a7c07
format: sdf
definition:
J80
  Mrv0541 02241213482D          

 29 31  0  0  0  0            999 V2000
   -5.9350   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -1.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7820   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08014

> <SMILES>
CCOC(=O)C1=CC=C(OCCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

> <INCHI_KEY>
InChIKey=AQILFLLHLFBLLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58158359639243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
397.236541873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.338524139000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
397.5105

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879773805181

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
116.55409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE

$$$$


name: J88
definition_checksum: f71d3325a620c2203d2cb5fb3fb987b5
format: sdf
definition:
J88
  Mrv0541 02241213482D          

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    0.1896   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    0.1403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4243    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.0417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6371    3.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  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
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08015

> <SMILES>
O\N=C1/C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=CC=CC(=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-

> <INCHI_KEY>
InChIKey=SZYREAUDQRVVLV-DAFNUICNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97604031429216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.117235247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H17FN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.9961713013333338

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
404.3905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.653302821721275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8565765129961203

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
108.24860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-4-phenylindol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phenyl-1H-indole-2,3-dione 3-oxime

$$$$


name: JCL
definition_checksum: 7c23e7171a3e29c2bede1a95c220f866
format: sdf
definition:
JCL
  Mrv0541 02241213482D          

 18 18  0  0  0  0            999 V2000
   -2.8479   -0.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045    1.0691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.1684    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804   -0.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554    0.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  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
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08016

> <SMILES>
OP(O)(=O)OCCCCC1=C(Cl)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)

> <INCHI_KEY>
InChIKey=DAUATIBSDSXXHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.210296474029157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
298.012150345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12ClN2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.01696795133333312

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
298.617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.82482334861922

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.807755754588304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.970527534299002

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
71.7812

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chloro-2,6-dioxo-1,3-dihydropyrimidin-5-yl)butoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE

$$$$


name: JEN
definition_checksum: 7fb8f4ff29c8fe5769f10beb1ba775ba
format: sdf
definition:
JEN
  Mrv0541 02241213482D          

 21 23  0  0  0  0            999 V2000
   -0.7263    4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    4.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.9977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -0.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -3.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08017

> <SMILES>
COC1=NN=C(C=C1)N1CCN(CC1)C1=CC(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

> <INCHI_KEY>
InChIKey=DDOAUTHWSCUHQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.962299214740217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1667522676666664

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
284.3562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.444678888376304

> <JCHEM_POLAR_SURFACE_AREA>
41.49000000000001

> <JCHEM_REFRACTIVITY>
86.873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE

$$$$


name: JI3
definition_checksum: be00b09eb393a3d261b30b11b7a3d2bc
format: sdf
definition:
JI3
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
    4.8699    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.6773    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    1.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    1.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    3.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    3.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    2.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8851    2.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4371    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    2.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    2.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    1.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  1  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08018

> <SMILES>
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@@]1([H])NCCNCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1

> <INCHI_KEY>
InChIKey=JDRSQGJWTVRNGM-QFBILLFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.488984299163604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
373.203323628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(3S,4S)-4-[(2-{[(4-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.3479270546666675

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
373.923

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.186578455900742

> <JCHEM_POLAR_SURFACE_AREA>
75

> <JCHEM_REFRACTIVITY>
108.71299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(3S,4S)-4-[(2-{[(4-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRROLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE

$$$$


name: JI7
definition_checksum: e0a7c39628db0fd48c51cc3036c8963e
format: sdf
definition:
JI7
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
   -0.9711   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    0.3972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9833    1.2176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7370    1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890    0.9401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    1.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -0.8449    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -2.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 25  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  1  0  0  0
  7  4  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 13  1  6  0  0  0
  9  8  1  0  0  0  0
  9 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 24 22  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08019

> <SMILES>
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@]1([H])NCCNCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1

> <INCHI_KEY>
InChIKey=VWCMAGONQJHIJZ-LPHOPBHVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88796271248555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
373.203323628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.3479270546666675

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
373.923

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.185164016880421

> <JCHEM_POLAR_SURFACE_AREA>
75

> <JCHEM_REFRACTIVITY>
108.713

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine

$$$$


name: JJ3
definition_checksum: 80bcc240b03bed7fe50db3a2e4b31400
format: sdf
definition:
JJ3
  Mrv0541 02241213482D          

 27 30  0  0  0  0            999 V2000
   -1.7465   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    0.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7719   -0.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5731   -0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -1.1937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4873   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    3.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -2.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  1  0  0  0
  6 25  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  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
 17 19  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08020

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1

> <INCHI_KEY>
InChIKey=RHQLNMNKTIOREN-AOIWGVFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48309429029665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.985752687

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
326.3863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.987422253524059

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.313739670538359

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062330080171489

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.06249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

$$$$


name: JK3
definition_checksum: b1d612f6031de3a38183fce6a11d28f5
format: sdf
definition:
JK3
  Mrv0541 02241213482D          

 25 27  0  0  0  0            999 V2000
    1.5560    0.9948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -2.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    3.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.6430    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 10  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
 14  1  1  0  0  0  0
 15 14  2  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
 19 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08021

> <SMILES>
ClC1=C(N2CCN(CC#C)CC2)C(NC(=O)C2=CC=C(Br)O2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

> <INCHI_KEY>
InChIKey=MEFJFXHHHNDHEN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.192281545603805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
421.019267157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17BrClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.3817765439999996

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
422.703

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.562349871843889

> <JCHEM_PKA_STRONGEST_BASIC>
5.9530966739884095

> <JCHEM_POLAR_SURFACE_AREA>
48.720000000000006

> <JCHEM_REFRACTIVITY>
104.2509

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

$$$$


name: JN5
definition_checksum: 3094199051cade2243c471ac15816dc7
format: sdf
definition:
JN5
  Mrv0541 02241213482D          

 28 31  0  0  0  0            999 V2000
   -3.0567   -1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    0.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -0.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2433    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    3.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503    1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    0.9624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 10  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
 16 19  1  0  0  0  0
 16 17  1  6  0  0  0
 16 28  1  6  0  0  0
 17 18  3  0  0  0  0
 19 20  2  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
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08022

> <SMILES>
[H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=RCYPVQCPYKNSTG-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.099653361578575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
372.115715232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.27287007

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
372.446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.431879598453236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.13786422426925

> <JCHEM_PKA_STRONGEST_BASIC>
5.498039859887994

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
105.20510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile

$$$$


name: JNF
definition_checksum: 52e2b7e0a639fc9f0766a6e349145137
format: sdf
definition:
JNF
  Mrv0541 02241213482D          

 23 26  0  0  0  0            999 V2000
   -1.5977   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    0.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    1.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -1.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    0.1112    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 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08023

> <SMILES>
CN(C1CCCCC1)C1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3

> <INCHI_KEY>
InChIKey=HYNNWLVWJXWXFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.850204424968574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.179695697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.3752162880000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
307.3928

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.541751444918705

> <JCHEM_POLAR_SURFACE_AREA>
46.32000000000001

> <JCHEM_REFRACTIVITY>
92.6312

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyl-4-{imidazo[1,2-a]pyridin-3-yl}-N-methylpyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrimidin-2-amine

$$$$


name: JNH
definition_checksum: bb1354d1739167ebe82f3d52e19afa8c
format: sdf
definition:
JNH
  Mrv0541 02241213482D          

 26 28  0  0  0  0            999 V2000
   -1.2510   -1.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -2.6725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3309   -2.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1468   -2.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -3.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -3.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.0064    0.0000 H   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
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  6  0  0  0
  2 25  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08024

> <SMILES>
[H][C@](N)(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])CN

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=MUUVLSCVDXKQQV-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6843433691746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.199762437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.033830660666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
323.432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.204474110056047

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
97.02910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE

$$$$


name: JNK
definition_checksum: fd9e8d9097678f57b8e5cce015e96d02
format: sdf
definition:
JNK
  Mrv0541 02241213482D          

 33 36  0  0  0  0            999 V2000
   -1.4971    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971    3.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.3615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7826   -2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -3.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -3.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7897   -3.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    6.3010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -2.8945    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
  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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 16  1  1  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  6  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 33  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08025

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C(=O)NC1=CC(=CC=N1)C1=CC(NC2=CC=C(F)C=C2)=NC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)/t16-,21-

> <INCHI_KEY>
InChIKey=ACGBFWCBVIXTPZ-OQIWPSSASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01311462369751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.196154269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.564289657333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
420.4793

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.869242908207177

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0024811329295

> <JCHEM_PKA_STRONGEST_BASIC>
5.212571651137789

> <JCHEM_POLAR_SURFACE_AREA>
76.14

> <JCHEM_REFRACTIVITY>
118.69589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-N-(4-{2-[(4-fluorophenyl)amino]pyridin-4-yl}pyridin-2-yl)-4-methoxycyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE

$$$$


name: JNO
definition_checksum: 39a920bb21929282454e5de8a21f1729
format: sdf
definition:
JNO
  Mrv0541 02241213482D          

 27 30  0  0  0  0            999 V2000
   -2.6154    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    4.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    2.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -1.4649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -3.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -4.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08026

> <SMILES>
CNC(=O)CN1CCC(CC1)NC1=NC(=CC=N1)C1=CN=C2C=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)

> <INCHI_KEY>
InChIKey=AJLILYAPRHIFAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.541031814134854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.196408393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
-0.13779708766666776

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
365.4322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.418570621829186

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820499787537376

> <JCHEM_PKA_STRONGEST_BASIC>
7.0792341758737365

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
105.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl}-N-methylacetamide

$$$$


name: JPR
definition_checksum: 3e956467632c2e8fc3b4fa209cd1b945
format: sdf
definition:
JPR
  Mrv0541 02241213482D          

 25 26  0  0  0  0            999 V2000
   -4.7890   -1.7564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2180   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -0.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.3061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -0.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6  2  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  2  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  8  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 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08027

> <SMILES>
CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)

> <INCHI_KEY>
InChIKey=WEYNBWVKOYCCQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.01094797792815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.127775424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24ClN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.397354142666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
381.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.646640535039673

> <JCHEM_PKA_STRONGEST_BASIC>
8.080811305297324

> <JCHEM_POLAR_SURFACE_AREA>
57.510000000000005

> <JCHEM_REFRACTIVITY>
107.0932

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea

$$$$


name: JST
definition_checksum: 2f03d2d1e9c163c258197824694bc18b
format: sdf
definition:
JST
  Mrv0541 02241213482D          

 18 19  0  0  0  0            999 V2000
   -0.2021   -0.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    1.5826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3455   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.3049    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
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  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 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  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>
DB08028

> <SMILES>
ClC1=CC=C(C=C1)C1=NN\C(SC1)=N\CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)

> <INCHI_KEY>
InChIKey=ZVZPCRKQNRRBOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.159716761675604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
279.05969586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.7003145356666662

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
279.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.1634570612956

> <JCHEM_PKA_STRONGEST_BASIC>
4.157241582665434

> <JCHEM_POLAR_SURFACE_AREA>
36.75

> <JCHEM_REFRACTIVITY>
89.1828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE

$$$$


name: JT5
definition_checksum: e0996e24ebc96bca13fd1796f323fdb1
format: sdf
definition:
JT5
  Mrv0541 02241213482D          

 24 25  0  0  0  0            999 V2000
    2.1741    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    0.7526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1259   -3.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8 13  2  0  0  0  0
  8  7  1  0  0  0  0
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  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 12  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08029

> <SMILES>
OCCN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)

> <INCHI_KEY>
InChIKey=QQDWEVONJRXVDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95855487947452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
350.093642386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6516110343333331

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
350.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521713650629021

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742817104708383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.561978427986788

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
89.10920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[N-(2-hydroxyethyl)(4-phenylbenzene)sulfonamido]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide

$$$$


name: JT6
definition_checksum: 1d6325d3cf9a4efe8db63b7b29509bd1
format: sdf
definition:
JT6
  Mrv0541 02241213482D          

 21 22  0  0  0  0            999 V2000
   -3.1027   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  2  0  0  0  0
 19  6  1  0  0  0  0
 20  1  1  0  0  0  0
 21 20  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08030

> <SMILES>
ONC(=O)CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)

> <INCHI_KEY>
InChIKey=XZWFHJUEAVOHHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.900746986205412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.223767804333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
282.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.227255036201452

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.883173001364238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84357350999725

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
77.74980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(4-cyanophenyl)phenoxy]-N-hydroxypropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide

$$$$


name: JTP
definition_checksum: 3c19c42b64ec87e6796fc4bdddd4dfad
format: sdf
definition:
JTP
  Mrv0541 02241213482D          

 33 37  0  0  0  0            999 V2000
    5.8778   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -1.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08031

> <SMILES>
CC(C)(NC(=O)C1=CC=C2C(=C1)N1CCOC3=C(C=CC=C3)C1=C2C1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)

> <INCHI_KEY>
InChIKey=LNQWELVSNCYKDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.9010926781408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
446.220557458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
5.202533191000001

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
446.5381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.23452553958382

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7893882711534106

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1982528576642468

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
127.00759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({18-cyclohexyl-8-oxa-11-azatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(18),2,4,6,12,14,16-heptaen-14-yl}formamido)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE

$$$$


name: K01
definition_checksum: 2b683cf0bb8c866c49c51f37e6bdfef3
format: sdf
definition:
K01
  Mrv0541 02241213482D          

 24 26  0  0  0  0            999 V2000
   -1.0078   -1.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -0.9800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    1.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    0.8694    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  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  9 17  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 16  1  0  0  0  0
 12 17  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
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08032

> <SMILES>
CCN(CC)C(=O)C1=C(NC(=O)C2=CC=CS2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

> <INCHI_KEY>
InChIKey=NZTHBWHANVWSRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34554227185838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.112269338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N,3-N-diethyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.170751880333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
362.509

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9038137475516645

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4356668757257772

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
100.53639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N,3-N-diethyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

$$$$


name: K02
definition_checksum: c44c961b5145f1e79fc13446d1c52e76
format: sdf
definition:
K02
  Mrv0541 02241213482D          

 26 28  0  0  0  0            999 V2000
   -1.1564   -3.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3939   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -3.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -2.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -2.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -1.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0815   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.6361    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 26  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08033

> <SMILES>
[H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=UQKSYQYWUHUIEH-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.473626061418514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.127919402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-3-N,3-N-diethyl-5-methyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.4577709766666676

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
376.536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.901077577551859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4364427951433646

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
105.08499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-3-N,3-N-diethyl-5-methyl-2-C-thiophene-2-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

$$$$


name: K05
definition_checksum: 292fa654d468e4b951681fcfce22fb52
format: sdf
definition:
K05
  Mrv0541 02241213482D          

 25 27  0  0  0  0            999 V2000
    2.5079   -0.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -1.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -1.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -5.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08034

> <SMILES>
COC1=C(\C=N\NC(=O)C2=CC(O)=C(O)C=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+

> <INCHI_KEY>
InChIKey=TVOPERZEGKBKAY-RGVLZGJSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05604497929775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.187809591333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
336.3413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.778094516831853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.332815529941362

> <JCHEM_PKA_STRONGEST_BASIC>
0.8867164785863916

> <JCHEM_POLAR_SURFACE_AREA>
91.15

> <JCHEM_REFRACTIVITY>
95.11070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE

$$$$


name: K10
definition_checksum: 6823852d51ac7dc465d740ba57b2e227
format: sdf
definition:
K10
  Mrv0541 02241213482D          

 23 25  0  0  0  0            999 V2000
    0.9702    1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1272    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4867    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    1.7828    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 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  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
 11 13  1  0  0  0  0
 11 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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08035

> <SMILES>
CC1=CC=C(C)C(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

> <INCHI_KEY>
InChIKey=QUPXEJURIFFVSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98506988513679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.195345761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.67597944

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
309.4087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.98258142515922

> <JCHEM_PKA_STRONGEST_BASIC>
6.389876517128673

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
106.12129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

$$$$


name: K2C
definition_checksum: 767fd996d06ecae2658aa36585266da8
format: sdf
definition:
K2C
  Mrv0541 02241213492D          

 24 29  0  0  0  0            999 V2000
    0.7194    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  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
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
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 15  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  2  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
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08036

> <SMILES>
O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

> <INCHI_KEY>
InChIKey=MEXUTNIFSHFQRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4178312406548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
311.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-12-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.034069224

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
311.3367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.326277922753626

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28681275520906

> <JCHEM_PKA_STRONGEST_BASIC>
-1.548767075170122

> <JCHEM_POLAR_SURFACE_AREA>
60.68

> <JCHEM_REFRACTIVITY>
93.41610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-12-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

$$$$


name: K30
definition_checksum: 0f24c8cc4be039aa6827685ce995c2d8
format: sdf
definition:
K30
  Mrv0541 02241213492D          

 35 38  0  0  0  0            999 V2000
   -3.6873    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1838    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0643    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9027    0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.1334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    2.0747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.9404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -0.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 12 11  1  0  0  0  0
 13 25  1  0  0  0  0
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 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 25 16  1  6  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 11  1  0  0  0  0
 21 28  1  6  0  0  0
 21 34  1  1  0  0  0
 22 13  2  0  0  0  0
 22 15  1  0  0  0  0
 23 21  1  0  0  0  0
 23 33  1  6  0  0  0
 23 35  1  1  0  0  0
 24 30  2  0  0  0  0
 25 17  1  1  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
 29 16  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08037

> <SMILES>
[H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1

> <INCHI_KEY>
InChIKey=MYBGWENAVMIGMM-GIFXNVAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17058961767617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
459.21336177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28F3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.933373690333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
459.5039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.60782727048904

> <JCHEM_PKA_STRONGEST_BASIC>
6.980389980548063

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

$$$$


name: K7I
definition_checksum: 8e8c02489b710cb8e14a76db831d31dc
format: sdf
definition:
K7I
  Mrv0541 02241213492D          

 26 26  0  0  0  0            999 V2000
    2.5133   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6230    1.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5374   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    0.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9678    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    1.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.4503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9732    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.5221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.3399    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 21  1  0  0  0  0
  8 23  1  1  0  0  0
 21  9  1  6  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  6  0  0  0
 13 15  1  0  0  0  0
 13 24  1  1  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  1  1  0  0  0
 18 25  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08038

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1

> <INCHI_KEY>
InChIKey=CPAOOGAUUDSJCS-FMSGJZPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08692019829276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
307.189591681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-N-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]propanamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.10087754500000036

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
307.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.072425276532783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.78116800455033

> <JCHEM_PKA_STRONGEST_BASIC>
8.087719524090657

> <JCHEM_POLAR_SURFACE_AREA>
104.45

> <JCHEM_REFRACTIVITY>
84.26250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-aminopropanamido]-N-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide

$$$$


name: K88
definition_checksum: c910e4b4761cf5c7ee1d1dffbea1f1b7
format: sdf
definition:
K88
  Mrv0541 02241213492D          

 26 29  0  0  0  0            999 V2000
   -3.9091    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.1616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08039

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C2NC(=O)\C(=C/C3=CC4=C(CCCC4)N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-

> <INCHI_KEY>
InChIKey=LOGJQOUIVKBFGH-YBEGLDIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.550064243479106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.5348461440000003

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
371.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80822778173725

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.718621585781015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1096134549704644

> <JCHEM_POLAR_SURFACE_AREA>
82.27000000000001

> <JCHEM_REFRACTIVITY>
103.83260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE

$$$$


name: KEL
definition_checksum: cff686bf314e2cb08a63589cb0dc453d
format: sdf
definition:
KEL
  Mrv0541 02241213492D          

 23 23  0  0  0  0            999 V2000
    0.8979    1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    1.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8979   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5479   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8146   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110   -0.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7  9  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  2  0  0  0  0
 10 11  1  6  0  0  0
 10  9  1  0  0  0  0
 10 23  1  1  0  0  0
 12 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  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 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08040

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=OJCFZTVYDSKXNM-GXSJLCMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.003417846801643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
294.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.3762326103333328

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
294.3031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.89931430294451

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.800943381823733

> <JCHEM_PKA_STRONGEST_BASIC>
-1.600778208952641

> <JCHEM_POLAR_SURFACE_AREA>
115.73

> <JCHEM_REFRACTIVITY>
73.69170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-benzyl-3-(hydroxycarbamoyl)propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alanine

$$$$


name: KI2
definition_checksum: b032b5ac42cae87f677cea588bf96aef
format: sdf
definition:
KI2
  Mrv0541 02241213492D          

 26 27  0  0  0  0            999 V2000
   -0.2639   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8842   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -1.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5045   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808   -1.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.7820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  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
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  1  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
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 26  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08041

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)OCC1=CC=CC=C1)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1

> <INCHI_KEY>
InChIKey=JXJYTERRLRAUSF-JKSUJKDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.702493440752505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.126322723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.6098909673333335

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
329.3472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.520923311988977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.747948624085956

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062569996206762

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
86.75880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID

$$$$


name: KIM
definition_checksum: fe222af367c0ee62777873ce16d7d581
format: sdf
definition:
KIM
  Mrv0541 02241213492D          

 31 34  0  0  0  0            999 V2000
    1.4110   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.6744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    1.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    2.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -3.0381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 18  2  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 13 31  1  0  0  0  0
 14 31  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
 20 21  1  0  0  0  0
 22 23  2  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 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08042

> <SMILES>
COC1=CC(NC2=NC(=CC=N2)N(C)C2=CC3=C(C=C2)C(C)=NN3)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)

> <INCHI_KEY>
InChIKey=FLXGQDHYCWXTAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77854367960691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.190988664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.4079248686666657

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
420.4644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.691976852202707

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.14708383172934

> <JCHEM_PKA_STRONGEST_BASIC>
5.063637791838954

> <JCHEM_POLAR_SURFACE_AREA>
97.42000000000002

> <JCHEM_REFRACTIVITY>
118.84710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-methyl-4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

$$$$


name: KIN
definition_checksum: 32a50acb149afc0e9ab6b0a200cc6cd0
format: sdf
definition:
KIN
  Mrv0541 02241213492D          

 27 29  0  0  0  0            999 V2000
    4.6747   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -2.2708    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6911   -2.5727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -1.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0411   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    2.2667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.0292    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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  8  9  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
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 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08043

> <SMILES>
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(OC3=CC=NC=C3)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)

> <INCHI_KEY>
InChIKey=DDDLGNOZDKDSEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.381230569229366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
373.103811322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14F3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.279118398666665

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
373.3286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.926220388774805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.540975608509683

> <JCHEM_PKA_STRONGEST_BASIC>
5.950585375122185

> <JCHEM_POLAR_SURFACE_AREA>
63.25

> <JCHEM_REFRACTIVITY>
96.11039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

$$$$


name: KIQ
definition_checksum: dcb0b910d04ece80d5838eb04efd9ced
format: sdf
definition:
KIQ
  Mrv0541 02241213492D          

 33 36  0  0  0  0            999 V2000
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   -1.7524    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8200   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -1.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2489   -0.1224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3234   -1.3599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8958    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1653    0.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9353   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.9466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -1.4169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -0.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -0.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  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
  7 16  1  6  0  0  0
  7 17  1  0  0  0  0
  7 32  1  1  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 33  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 30  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08044

> <SMILES>
[H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1

> <INCHI_KEY>
InChIKey=NVVSPGQEXMJZIR-BMIGLBTASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8168281798218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
445.133729421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17F6N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.8404983833333337

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
445.3616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.643140725830456

> <JCHEM_POLAR_SURFACE_AREA>
77.04000000000002

> <JCHEM_REFRACTIVITY>
100.3694

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE

$$$$


name: KJ2
definition_checksum: 5a503afac5a898ed5f22fab4bb5d9bd0
format: sdf
definition:
KJ2
  Mrv0541 02241213492D          

 25 27  0  0  0  0            999 V2000
   -2.5227    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.8775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -2.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.4739    0.0000 N   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  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08045

> <SMILES>
NCCCOC1=CC=C(C=C1)C1=C(NN=C1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)

> <INCHI_KEY>
InChIKey=XDDGJOIYZAMLBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.564224666706735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
359.103669164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.4911257579629558

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
359.807

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.190718977671796

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.855035557150316

> <JCHEM_PKA_STRONGEST_BASIC>
10.021919749228555

> <JCHEM_POLAR_SURFACE_AREA>
104.39

> <JCHEM_REFRACTIVITY>
97.94029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-(3-aminopropoxy)phenyl]-2H-pyrazol-3-yl}-6-chlorobenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL

$$$$


name: KLT
definition_checksum: c401bf55f85b69b55184faad21e7d658
format: sdf
definition:
KLT
  Mrv0541 02241213492D          

 22 24  0  0  0  0            999 V2000
    2.4190    1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.3402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    0.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    2.6750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4280    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -1.0071    0.0000 N   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  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  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
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 22  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08046

> <SMILES>
NS(=O)(=O)C1=CC(=CC=C1Cl)[C@@]1(O)NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JIVPVXMEBJLZRO-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.090172898326447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.012805247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
338.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.223931695226906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579575904845667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.632794743888779

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
81.3005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthalidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benzenesulfonamide

$$$$


name: KN1
definition_checksum: ec039d6b92e7ee74b6171405a144a533
format: sdf
definition:
KN1
  Mrv0541 02241213492D          

 24 26  0  0  0  0            999 V2000
   -0.5211    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    1.9440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.9440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.7690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08047

> <SMILES>
OC1=CC(O)=C(C=C1)C1=NN(CC=C)C2=C1C=CC=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

> <INCHI_KEY>
InChIKey=ZDUDMCQPFKPISO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.813904601315237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.092912285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.455027103333332

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
334.2925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.843387754688948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.407795460114082

> <JCHEM_PKA_STRONGEST_BASIC>
0.7116233762232048

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
95.1515

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

$$$$


name: KN2
definition_checksum: d714b13e151589dac2a7a4820c906188
format: sdf
definition:
KN2
  Mrv0541 02241213492D          

 18 20  0  0  0  0            999 V2000
   -2.0124   -0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -1.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.1038    0.0000 N   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 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08048

> <SMILES>
OC1=CC=C2C(NN=C2C2=CC=C(O)C=C2O)=C1

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

> <INCHI_KEY>
InChIKey=WLDZDEMGKFWJNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.23673704992661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.4186874109999996

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
242.2301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.32051921102253

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.376629558887439

> <JCHEM_PKA_STRONGEST_BASIC>
1.0619826256162144

> <JCHEM_POLAR_SURFACE_AREA>
89.36999999999999

> <JCHEM_REFRACTIVITY>
66.78

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL

$$$$


name: KOM
definition_checksum: 2f9577071bbc9ac54a3fe9b9c2fece9d
format: sdf
definition:
KOM
  Mrv0541 02241213492D          

 19 21  0  0  0  0            999 V2000
   -2.3175    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    2.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.0077    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08049

> <SMILES>
OC1=CC=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H

> <INCHI_KEY>
InChIKey=JRVIIPJSVKTPBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.35998712877646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dihydroxy-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.2594275496666665

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
254.2375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05228592322753

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.929430930140937

> <JCHEM_PKA_STRONGEST_BASIC>
-4.685478572852543

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
79.0631

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dihydroxy-4-phenylchromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydroxy-4-phenyl-2H-chromen-2-one

$$$$


name: KPV
definition_checksum: c6a0961b0d89c41b1da4c4d3786cf77f
format: sdf
definition:
KPV
  Mrv0541 02241213492D          

 14 14  0  0  0  0            999 V2000
   -0.6062   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  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
  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
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08050

> <SMILES>
OC(=O)C(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

> <INCHI_KEY>
InChIKey=MJXXAPORLGKVLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.97195963995596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
192.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.7893511029999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
192.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5553033199666007

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656940613327686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
51.9136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-5-phenylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-PHENYL-2-KETO-VALERIC ACID

$$$$


name: KR2
definition_checksum: c3a216d0840c9914bb825a71f29de329
format: sdf
definition:
KR2
  Mrv0541 02241213492D          

 31 33  0  0  0  0            999 V2000
   -4.2088   -1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -0.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -1.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5006   -0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    0.2460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717   -1.4040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -1.4040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.4584    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
  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 15  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
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 31  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08051

> <SMILES>
[H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1

> <INCHI_KEY>
InChIKey=XXRHRPGYYNOBHO-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.759988603709566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
419.182061642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24F3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.346045099666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
419.4401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.483440145073313

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
107.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

$$$$


name: KS1
definition_checksum: f749dcd1f087d36573acd286167a41e0
format: sdf
definition:
KS1
  Mrv0541 02241213492D          

 24 28  0  0  0  0            999 V2000
    2.0426    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    0.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -2.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -1.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    1.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    1.2590    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  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  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  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 13  1  0  0  0  0
 12 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 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08052

> <SMILES>
NC1=C2C(=NC=N1)N(N=C2C1=CC2=C(NC=C2)N=C1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
InChIKey=NVRXTLZYXZNATH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54908391172357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
319.154543579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.265796200333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
319.3638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.68425261720194

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.94783122318724

> <JCHEM_PKA_STRONGEST_BASIC>
6.5734446930598045

> <JCHEM_POLAR_SURFACE_AREA>
98.3

> <JCHEM_REFRACTIVITY>
102.97949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopentyl-3-{7H-pyrrolo[2,3-b]pyridin-3-yl}pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$


name: KS4
definition_checksum: 43e738bb133787c05529e1a01ad9381c
format: sdf
definition:
KS4
  Mrv0541 02241213492D          

 24 27  0  0  0  0            999 V2000
   -1.1137    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    1.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.7642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -2.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -3.3617    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 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 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08053

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=NN(C2CCC2)C2=NC=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=ITOYZJGFTNTKKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02783964712598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2573333829999993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
325.3651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.69754233806514

> <JCHEM_PKA_STRONGEST_BASIC>
6.582136222069918

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
102.42269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$


name: KS5
definition_checksum: 0fb49337a0734a9c3d7582662a280cc4
format: sdf
definition:
KS5
  Mrv0541 02241213492D          

 23 26  0  0  0  0            999 V2000
   -2.7322    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    2.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  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  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08054

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

> <INCHI_KEY>
InChIKey=GEZALMMCQYDFML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07017192493883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.143644542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.593580347333334

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
304.3491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.699364005588677

> <JCHEM_PKA_STRONGEST_BASIC>
6.587185178456661

> <JCHEM_POLAR_SURFACE_AREA>
82.51

> <JCHEM_REFRACTIVITY>
100.7728

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-3-(quinolin-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$


name: KSF
definition_checksum: 633f9ee3ea296cf9d7e21e4b542fc85b
format: sdf
definition:
KSF
  Mrv0541 02241213492D          

 23 26  0  0  0  0            999 V2000
    0.9509    3.4168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    3.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    1.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9509   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08055

> <SMILES>
ClC1=C(NC2=NC=C(N3C=NC=C23)C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)

> <INCHI_KEY>
InChIKey=NNBICZMPIJMWGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52211935417023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
320.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chlorophenyl)-7-phenylimidazo[1,5-a]pyrazin-4-amine

> <JCHEM_LOGP>
3.399387701

> <JCHEM_MASS>
320.776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.800279308766555

> <JCHEM_PKA_STRONGEST_BASIC>
6.7357285349234

> <JCHEM_POLAR_SURFACE_AREA>
42.22

> <JCHEM_REFRACTIVITY>
92.798

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-chlorophenyl)-7-phenylimidazo[1,5-a]pyrazin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

$$$$


name: KSL
definition_checksum: f2956a07c46203ac801e75a185429770
format: sdf
definition:
KSL
  Mrv0541 02241213502D          

 24 27  0  0  0  0            999 V2000
    1.0284   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
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 16 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08056

> <SMILES>
CC1=CC=CC(C)=C1NC1=NC=C(N2C=NC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=KKYYLKPGILUPOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.294698489518545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.153146596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-7-phenylimidazo[1,5-a]pyrazin-4-amine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.8221858033333334

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
314.3837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.897823852457023

> <JCHEM_PKA_STRONGEST_BASIC>
6.7361156624277285

> <JCHEM_POLAR_SURFACE_AREA>
42.22

> <JCHEM_REFRACTIVITY>
98.0756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-dimethylphenyl)-7-phenylimidazo[1,5-a]pyrazin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

$$$$


name: KSM
definition_checksum: f7989cabe37be5107cb454ac39fdae5e
format: sdf
definition:
KSM
  Mrv0541 02241213502D          

 30 34  0  0  0  0            999 V2000
   -0.4519    2.0147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    4.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    1.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7658   -2.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -2.9455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5066   -2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -3.4419    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  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08057

> <SMILES>
[H][C@]1(C)CN(CCN1)C1=CC=C2N=C(NC3=C(C)C=CC=C3Cl)C3=CN=CN3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=VWJPPYCULHDHBB-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48026021150221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
406.167272473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.739001335666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
406.911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.824076293187805

> <JCHEM_PKA_STRONGEST_BASIC>
8.963369403852697

> <JCHEM_POLAR_SURFACE_AREA>
57.49

> <JCHEM_REFRACTIVITY>
118.38399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

$$$$


name: KU8
definition_checksum: 8374ced89dcf8decbddad7de8afbbad5
format: sdf
definition:
KU8
  Mrv0541 02241213502D          

 28 31  0  0  0  0            999 V2000
   -1.8729    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    2.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -3.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  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  2  0  0  0  0
  8 10  1  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  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
 24 25  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08058

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

> <INCHI_KEY>
InChIKey=HGEPGGJUGUMFHT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68847784674796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.164854141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({3-[(1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6340996640000003

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
380.4154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.064112395520162

> <JCHEM_PKA_STRONGEST_BASIC>
8.623468388163392

> <JCHEM_POLAR_SURFACE_AREA>
73.80000000000001

> <JCHEM_REFRACTIVITY>
105.4272

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({3-[(1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

$$$$


name: KWT
definition_checksum: dd42f72490570daf22148bb210dca42e
format: sdf
definition:
KWT
  Mrv0541 02241213502D          

 34 38  0  0  0  0            999 V2000
   -1.1719    0.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844    0.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.8537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1719   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4550   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7741   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    1.0229    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  1  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 15  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08059

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.988465027248495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.147117744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.4426177013333334

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
428.4319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.667613949704254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104431049145731

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
106.8572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
wortmannin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE

$$$$


name: KY1
definition_checksum: 4a4df12e18b3cf1b999b594540f233f6
format: sdf
definition:
KY1
  Mrv0541 02241213502D          

 14 14  0  0  0  0            999 V2000
    1.6098    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   -0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08060

> <SMILES>
NC1=CC=CC=C1C(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)

> <INCHI_KEY>
InChIKey=BIASMBPERGWEBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.575786040792952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
193.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.0166398610979333

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
193.1992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.061909207124387

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.268868397411093

> <JCHEM_PKA_STRONGEST_BASIC>
2.395324763886049

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
52.054500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminophenyl)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID

$$$$


name: L02
definition_checksum: 0de0dec748f1b457e452c77768e5082c
format: sdf
definition:
L02
  Mrv0541 02241213502D          

 18 20  0  0  0  0            999 V2000
    0.5532    1.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    0.5289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    1.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   -1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -2.9255    0.0000 Cl  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
  3 13  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
  6 11  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
 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
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08061

> <SMILES>
ClC1=CC=C(C=C1)C1=NNC(=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)

> <INCHI_KEY>
InChIKey=GELALLNTKKLQLM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.986857203596976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
261.103275234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.8616624786666662

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
261.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.673906050450118

> <JCHEM_PKA_STRONGEST_BASIC>
10.085459244437859

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
74.6899

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

$$$$


name: L03
definition_checksum: 15b07b554ebbacdce114e649883b0e27
format: sdf
definition:
L03
  Mrv0541 02241213502D          

 14 15  0  0  0  0            999 V2000
    1.4080    2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08062

> <SMILES>
CSC1=NN=C(N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

> <INCHI_KEY>
InChIKey=YXVAYMRODBYXIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.657369674181176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.012745668

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8356062016666668

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
225.698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.420738170066315

> <JCHEM_PKA_STRONGEST_BASIC>
1.735857424235429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.36760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE

$$$$


