# compounds

name: TF1
definition_checksum: 2a3234a202d5d2e61fbf08b38a41f94d
format: sdf
definition:
TF1
  Mrv0541 02241214122D          

 29 30  0  0  0  0            999 V2000
    1.0976    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.8025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3831    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5265    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8121    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    2.9100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    2.0850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.0850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3 28  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 12  1  1  0  0  0
  7 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 29  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08608

> <SMILES>
[H][C@@]1(C)CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@]([H])(C)CN1C(=O)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1

> <INCHI_KEY>
InChIKey=IWFSHKKFDSWNLZ-BWACUDIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87405540941214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.145676136

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20F3N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl]carbonyl}benzonitrile

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.817068760666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
383.3649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545722306684095

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08823915247079495

> <JCHEM_POLAR_SURFACE_AREA>
84.64000000000001

> <JCHEM_REFRACTIVITY>
91.42120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl]carbonyl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE

$$$$


name: TF2
definition_checksum: 17e2521fa6bf46d5d57af7366edb3c84
format: sdf
definition:
TF2
  Mrv0541 02241214122D          

 29 30  0  0  0  0            999 V2000
   -0.4175    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.5719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0575   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.1426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.9676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.6824    0.0000 F   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
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  6  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08609

> <SMILES>
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC(C)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=SHEIQJGQDUYUBE-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3744169912687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.117412475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21F3N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5750972416666675

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
430.441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.006979437034403

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453478272702405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224156780727246

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
104.05060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE

$$$$


name: TF3
definition_checksum: 298247633eb11abbd69c29405285de4b
format: sdf
definition:
TF3
  Mrv0541 02241214122D          

 25 26  0  0  0  0            999 V2000
    0.2814   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    0.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.9150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -1.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971   -1.1475    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08610

> <SMILES>
CC(C)C1=CC=C(COC2=C(Cl)C=C(CC(=O)NCCN)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)

> <INCHI_KEY>
InChIKey=DFXJYVQAAFOZDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66108215570047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
360.160455761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-2-(3-chloro-4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)acetamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.6465994273333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.538631942015869

> <JCHEM_PKA_STRONGEST_BASIC>
9.1632897064471

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
102.10569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-2-{3-chloro-4-[(4-isopropylphenyl)methoxy]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE

$$$$


name: TF5
definition_checksum: b8b5434b2d84e8115e74e699fd533b33
format: sdf
definition:
TF5
  Mrv0541 02241214122D          

 19 20  0  0  0  0            999 V2000
    0.8549    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.2209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.4291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  5 13  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 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08611

> <SMILES>
OCCOC1=C(C=CC=C1)C1=C(F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2

> <INCHI_KEY>
InChIKey=AGXPXFPIOHNDAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.755254664779592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.071114211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11F3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2,3,4-trifluorophenyl)phenoxy]ethan-1-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2008037093333335

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
268.2311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102131717606454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754127586718937

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
64.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2,3,4-trifluorophenyl)phenoxy]ethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL

$$$$


name: TFC
definition_checksum: 7348ab50551be9670df27c3e52153717
format: sdf
definition:
TFC
  Mrv0541 02241214122D          

 16 15  0  0  0  0            999 V2000
   -2.4113   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.1936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    0.6314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -0.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    0.9335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08612

> <SMILES>
CCCCCCCCSCC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

> <INCHI_KEY>
InChIKey=WMQHRXUKAYSPPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.498661399503774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
256.110870535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19F3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.850578788333333

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
256.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.483626587073527

> <JCHEM_PKA_STRONGEST_BASIC>
-9.738902954508415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.01199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

$$$$


name: TFG
definition_checksum: 227738bb467542bf4bddb459c2cdf83b
format: sdf
definition:
TFG
  Mrv0541 02241214122D          

 29 32  0  0  0  0            999 V2000
    8.3367   39.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818   38.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748   38.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   39.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   40.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7847   40.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   41.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   41.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   42.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   42.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   42.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   41.4002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   40.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   41.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2532   42.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   42.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   43.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821   42.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4358   42.5608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7684   41.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754   41.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879   41.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   42.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6288   42.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4493   42.2064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.7151   41.2997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5426   42.9407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8946   41.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221   42.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08613

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2

> <INCHI_KEY>
InChIKey=OFBFUNBBOQCNFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35624126074579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.086446698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16F3N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trifluoro-1-[5-({3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl}carbonyl)thiophen-2-yl]ethane-1,1-diol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.485498539478785

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
423.409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.134465697000232

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.109673891050035

> <JCHEM_PKA_STRONGEST_BASIC>
5.6762802782196315

> <JCHEM_POLAR_SURFACE_AREA>
78.59

> <JCHEM_REFRACTIVITY>
99.84310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoro-1-[5-({3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazin-7-yl}carbonyl)thiophen-2-yl]ethane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

$$$$


name: TFK
definition_checksum: cf4ffbbb0ef2d4c8c8f76b8baa40a9de
format: sdf
definition:
TFK
  Mrv0541 02241214122D          

 34 35  0  0  0  0            999 V2000
   -2.5918   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1629   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -0.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6950    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 33  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08614

> <SMILES>
[H][C@](NC(=O)CN1C(=O)C(NS(=O)(=O)NC)=CC=C1C1=CC=CC=C1)(C(C)C)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=MYFMPKCOIMRDDD-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14895913658206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
488.134125171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23F3N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenyl-1,2-dihydropyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.0268580200000004

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
488.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.898406087925151

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.17426427037654

> <JCHEM_PKA_STRONGEST_BASIC>
0.22657453389365578

> <JCHEM_POLAR_SURFACE_AREA>
124.67999999999998

> <JCHEM_REFRACTIVITY>
115.90509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenylpyridin-1-yl}-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE

$$$$


name: TFL
definition_checksum: 2837ef10655629372c9819e7ce0e02b3
format: sdf
definition:
TFL
  Mrv0541 02241214122D          

 20 22  0  0  0  0            999 V2000
   -3.7271    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -0.3900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.9448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    1.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    0.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08615

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1

> <INCHI_KEY>
InChIKey=NOVJJPLRUMZSDK-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3290177997749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.106158866

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H17N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.4459605124717455

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
285.384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.930783140415501

> <JCHEM_PKA_STRONGEST_BASIC>
3.3706626301009077

> <JCHEM_POLAR_SURFACE_AREA>
27.35

> <JCHEM_REFRACTIVITY>
94.10999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

$$$$


name: TFQ
definition_checksum: 2a0956b0645528901b37844c3048124f
format: sdf
definition:
TFQ
  Mrv0541 02241214122D          

 18 18  0  0  0  0            999 V2000
    2.8556    0.5721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    0.2701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.6991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7167   -1.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -0.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 13 18  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08617

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=VXIZYDKGLBPCAQ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66995970532476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.082013248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.036647108685943154

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
247.2137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1360513071453178

> <JCHEM_PKA_STRONGEST_BASIC>
9.441007653627885

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
55.54180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE

$$$$


name: TGN
definition_checksum: 56207b06b8323655598d47fbcb1f5b95
format: sdf
definition:
TGN
  Mrv0541 02241214122D          

 27 29  0  0  0  0            999 V2000
    0.3512    0.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5775    0.9731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1382    1.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0268    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    0.1712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9012   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.2577    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2261   -0.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -1.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915    1.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    1.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    1.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.3687    0.0000 H   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
  1 20  1  1  0  0  0
  1 24  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 25  1  6  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 27  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08618

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)O[P@](O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=WJTKWTJTOSZMKO-PMOUVXMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79997008895728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.123559331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22NO5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy}(phenyl)phosphinic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.33149357049476397

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
339.3233

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1227483209498126

> <JCHEM_PKA_STRONGEST_BASIC>
8.76901659290925

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
84.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy(phenyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER

$$$$


name: TH2
definition_checksum: a9081ecc330a27f711988ccad4adda13
format: sdf
definition:
TH2
  Mrv0541 02241214122D          

 32 35  0  0  0  0            999 V2000
   -0.1432    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    3.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    3.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.1427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4403    0.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6952    1.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3667    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.8134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7374   -0.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1499   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  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
  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 15  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  6  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 32  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08619

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=CJQNBXFUHQZFOE-VYAQIDIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4989775824324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
388.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.631411455000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
388.4972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.086854770603427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310468407665999

> <JCHEM_PKA_STRONGEST_BASIC>
-4.814896811552646

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
104.47459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TESTOSTERONE HEMISUCCINATE

$$$$


name: TH4
definition_checksum: 7e8a77c460ed028b2ae99674c36e4807
format: sdf
definition:
TH4
  Mrv0541 02241214132D          

 16 17  0  0  0  0            999 V2000
    1.6025    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324    3.2504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -0.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.0171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.6845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -3.1919    0.0000 N   0  0  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 16  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08620

> <SMILES>
ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

> <INCHI_KEY>
InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.4813282252577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.023644705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9ClN4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}carbonitrile

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0570506973333327

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
252.723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.62145450593438

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
67.04530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]aminocarbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide

$$$$


name: TH8
definition_checksum: 616cdf23060b380a1522eca551f4fafd
format: sdf
definition:
TH8
  Mrv0541 02241214132D          

 23 23  0  0  0  0            999 V2000
   -7.2194   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9338   20.8376    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2194   22.0751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5049   20.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904   21.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0760   20.8376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0760   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   19.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615   21.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3615   22.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   21.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   19.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   18.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   19.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   20.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   20.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   19.6001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   20.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   21.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08621

> <SMILES>
[H][C@](CO)(NC(=O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=OTVAEFIXJLOWRX-NXEZZACHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.29455248170721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
355.004798699

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15Cl2NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methanesulfonylphenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.22097215899999947

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
356.222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.596569191253863

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.64991491229964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794850218301497

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
79.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-thiamphenicol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIAMPHENICOL

$$$$


name: THK
definition_checksum: 25388c6130af7c1a7aabbced4f553c6a
format: sdf
definition:
THK
  Mrv0541 02241214132D          

 29 32  0  0  0  0            999 V2000
    0.5209    0.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    0.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    2.2014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -2.3114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -1.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.7359    0.0000 S   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
  1  8  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
  4  6  1  0  0  0  0
  4 19  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 25  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
 22 24  1  0  0  0  0
 24 25  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08622

> <SMILES>
OC1(CCN(CCCC2(SCCS2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2

> <INCHI_KEY>
InChIKey=KVDKNVPAAQKHKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
47.82283741362414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
451.120661783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27ClFNOS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.327042142333335

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MASS>
452.048

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964863019221845

> <JCHEM_PKA_STRONGEST_BASIC>
8.690164004560474

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
124.89199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL

$$$$


name: THN
definition_checksum: 70f1652a8b88b6041792065b5c421cd6
format: sdf
definition:
THN
  Mrv0541 02241214132D          

 25 26  0  0  0  0            999 V2000
   -1.7652    0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5277    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    3.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    1.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.2611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9402   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -1.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -2.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    2.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.2611    0.0000 H   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  9  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 25  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08623

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)C1=N[C@]([H])(C(O)=O)C(=C)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=VBBNCGUNWSPHOY-QWRGUYRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89640286611571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.034412948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methylidene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.3483500506666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
354.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.296356439726163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.615833618495995

> <JCHEM_PKA_STRONGEST_BASIC>
0.09751173772025501

> <JCHEM_POLAR_SURFACE_AREA>
116.06

> <JCHEM_REFRACTIVITY>
83.89490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methylidene-4,6-dihydro-1,3-thiazine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID

$$$$


name: THZ
definition_checksum: d80632785a91dcfb32da5dc06eceef84
format: sdf
definition:
THZ
  Mrv0541 02241214132D          

 21 22  0  0  0  0            999 V2000
   -1.1420   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -1.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.5944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2869   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  3  1  2  0  0  0  0
  4 12  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5 21  1  6  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  7  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08624

> <SMILES>
[H][C@](N)(CCCNC(N)=N)C(=O)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MAJHCCQPIDXPAN-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.443783472092907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
291.115380881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.783058467

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
291.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.51555701319581

> <JCHEM_PKA_STRONGEST_BASIC>
11.999296693360037

> <JCHEM_POLAR_SURFACE_AREA>
117.88000000000001

> <JCHEM_REFRACTIVITY>
88.28810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZOTHIAZOLE

$$$$


name: TIO
definition_checksum: af93325e480b2df213c4a7cdabdb3c95
format: sdf
definition:
TIO
  Mrv0541 02241214132D          

 18 18  0  0  0  0            999 V2000
    0.4267    0.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -0.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0022   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 18  1  6  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08626

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=LJJKNPQAGWVLDQ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.928855089116894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-sulfanylpropanamido]acetic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.463864048333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
253.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.090626719633756

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017451608240579

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8226060582690633

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiorphan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiorphan

$$$$


name: TL5
definition_checksum: 18096a0f83425c5dcdff0c13fcb75315
format: sdf
definition:
TL5
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    1.4618   -2.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.4218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.9369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1031   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 10  1  1  0  0  0
  7  8  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
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08627

> <SMILES>
C\C=C\C(\C)=C\[C@@]1(C)SC(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1

> <INCHI_KEY>
InChIKey=FVTQYHVYLPKMOX-SJFBBLFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78775651107337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
224.087100446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.933420294333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
224.319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.871493117585207

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115252393520503

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.68530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E,3E)-2-methylpenta-1,3-dien-1-yl]thiophen-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,3-DIENYL]THIOPHEN-2(5H)-ONE

$$$$


name: TL6
definition_checksum: 85c08bcc7128db5960183946ae030cf0
format: sdf
definition:
TL6
  Mrv0541 02241214132D          

 13 13  0  0  0  0            999 V2000
   -1.7153   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -0.2380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179    0.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3699    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    2.0862    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  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08628

> <SMILES>
CC1=C(O)[C@](C)(SC1=O)\C=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1

> <INCHI_KEY>
InChIKey=TXGVAQMIEXZDPM-BRAIEQGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.573584438057342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
196.055800318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.3034240280000002

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
196.266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.76274225361988

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115228661438921

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
57.7298

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE

$$$$


name: TLX
definition_checksum: cd181459619f4861c3eb1ea95ac7f235
format: sdf
definition:
TLX
  Mrv0541 02241214132D          

 18 19  0  0  0  0            999 V2000
   -0.5890   -0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -0.0125    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6311    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1254    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5544    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    0.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.5714    0.0000 H   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
  1 10  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  6  0  0  0
  5  9  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 17  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  1  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08629

> <SMILES>
[H][C@](N)(CC(C)C)CN1CCC[N@@]2CCC[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=SOQLOPQBSFMPNJ-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.241352729571986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.220497879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H27N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(8aR)-octahydropyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.473924226999999

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
225.3736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.65079416099631

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
69.3348

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(8aR)-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methylpentan-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE

$$$$


name: TMJ
definition_checksum: e9924c0392801db1536ad252881bcb84
format: sdf
definition:
TMJ
  Mrv0541 02241214132D          

 21 23  0  0  0  0            999 V2000
    1.8201   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102    0.1760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    1.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.4135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08631

> <SMILES>
ClC1=CC=C(NS(=O)(=O)C2=CC=C3CCNCC3=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2

> <INCHI_KEY>
InChIKey=UVSIFVBCHJEYJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.655824249111284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
322.054276131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.7734654711638056

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
322.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.744732414636492

> <JCHEM_PKA_STRONGEST_BASIC>
8.827096077661114

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
84.2526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$


name: TMM
definition_checksum: 1e5b014b43f6e5e7682f3a70b8be26a1
format: sdf
definition:
TMM
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    0.7555    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735   -2.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.4713    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
  1  7  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
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08632

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.343764152963267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
210.016437924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,3,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9459945399999998

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
210.1403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8489739181782303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1433829794274604

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
47.826600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimesic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,5-BENZENETRICARBOXYLIC ACID

$$$$


name: TN4
definition_checksum: d759d7baf66c5a95a57633939ee7c261
format: sdf
definition:
TN4
  Mrv0541 02241214132D          

 31 33  0  0  0  0            999 V2000
    1.4651    2.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    1.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7506    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361   -0.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4486   -0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6783    1.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3928    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9231   -0.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106   -0.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4787   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    2.7131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    1.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    1.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  1  6  0  0  0
 11 29  1  6  0  0  0
 12 13  1  6  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 31  1  6  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 22  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08633

> <SMILES>
[H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1([H])[C@]([H])(OC)[C@@]([H])(CC[C@]11CO1)OC(=O)NC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=MSHZHSPISPJWHW-PVDLLORBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47024155285252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
401.16051534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28ClNO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.2436498499999997

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
401.882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.311586529143383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714914459538995

> <JCHEM_POLAR_SURFACE_AREA>
89.69

> <JCHEM_REFRACTIVITY>
98.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(CHLOROACETYL)CARBAMIC ACID (3R,4S,5S,5R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYL-2-BUTENYL)OXIRANYL]-1-OXASPIRO[2.5]OCT-6-YL ESTER

$$$$


name: TNK
definition_checksum: 77a7d91640d728a991676c6f837b35a1
format: sdf
definition:
TNK
  Mrv0541 02241214132D          

 27 29  0  0  0  0            999 V2000
    1.3875   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08634

> <SMILES>
CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

> <INCHI_KEY>
InChIKey=KSAAUHMSLCPIEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59550950537084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.141520945333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
364.4376

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232513384272698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8729143825959667

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
105.27640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-1-[(benzyloxy)methyl]-5-isopropyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

$$$$


name: TNS
definition_checksum: 98490c7d720c370c3e145d6e75c5d0ed
format: sdf
definition:
TNS
  Mrv0541 02241214132D          

 26 27  0  0  0  0            999 V2000
   -5.0835    3.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -0.7198    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190   -1.5448    0.0000 O   0  5  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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08635

> <SMILES>
CN(CCCCC(O)=O)C1=CC=C(\C=C\C2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+

> <INCHI_KEY>
InChIKey=QLLZAVDYYAQESE-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61059681971811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
354.157957202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.896486076403797

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
354.3997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.693530845617163

> <JCHEM_PKA_STRONGEST_BASIC>
5.46073439494318

> <JCHEM_POLAR_SURFACE_AREA>
86.35999999999999

> <JCHEM_REFRACTIVITY>
103.4061

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[methyl({4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl})amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID

$$$$


name: TOH
definition_checksum: 358e00e74c3641e79ffd2967b7efd79b
format: sdf
definition:
TOH
  Mrv0541 02241214132D          

 14 14  0  0  0  0            999 V2000
    3.8396   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -3.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -2.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08636

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+

> <INCHI_KEY>
InChIKey=HMXOGGUFCBUALL-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.47695150940908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1217406059999995

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
192.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.866258802333418

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.927304881876385

> <JCHEM_PKA_STRONGEST_BASIC>
-6.441272584161891

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
50.3868

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxybenzalpyruvate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID

$$$$


name: TOM
definition_checksum: 9e91ad38f8b10ac6d0fae570dc5a994f
format: sdf
definition:
TOM
  Mrv0541 02241214132D          

 15 15  0  0  0  0            999 V2000
    3.2201    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -2.8924    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  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08637

> <SMILES>
COC1=CC=CC=C1\C=C\C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6+

> <INCHI_KEY>
InChIKey=QGTBUESLYPYXRT-VOTSOKGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.463976308027856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.267634662

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
206.1947

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0293800595927856

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841227164570338

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
54.8691

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2-methoxyphenyl)-2-oxobut-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID

$$$$


name: TOX
definition_checksum: 3182444d964054f6a4f015d5ab66afaa
format: sdf
definition:
TOX
  Mrv0541 02241214132D          

 17 18  0  0  0  0            999 V2000
   -1.6942   -0.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0532   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    2.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -2.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532    2.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 16  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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08638

> <SMILES>
[H][C@@](N)(CO)CC1=CN(OO)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O3/c12-9(7-14)5-8-6-13(16-15)11-4-2-1-3-10(8)11/h1-4,6,9,14-15H,5,7,12H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=WLTOGJLLRPHRCR-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.937206969075163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
222.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1-hydroperoxy-1H-indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.3349003930000005

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
222.2405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11638308480126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404824928796378

> <JCHEM_PKA_STRONGEST_BASIC>
9.313224030160546

> <JCHEM_POLAR_SURFACE_AREA>
80.64

> <JCHEM_REFRACTIVITY>
60.86090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1-hydroperoxyindol-3-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-3-YL)PROPAN-1-OL

$$$$


name: TPB
definition_checksum: cf8dba6760393d922cd5baae823ecf93
format: sdf
definition:
TPB
  Mrv0541 02241214132D          

 25 27  0  0  0  0            999 V2000
    1.5811   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    0.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491    2.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08639

> <SMILES>
CC1=CC(C)=C(NC2=NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

> <INCHI_KEY>
InChIKey=ILAYIAGXTHKHNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.155638462033394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.599190915000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
329.3984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.81105867240315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926171298066311

> <JCHEM_PKA_STRONGEST_BASIC>
5.161302929566174

> <JCHEM_POLAR_SURFACE_AREA>
73.63

> <JCHEM_REFRACTIVITY>
100.7994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE

$$$$


name: TPX
definition_checksum: 983801fac959730dfe086128d7b7a85c
format: sdf
definition:
TPX
  Mrv0541 02241214132D          

 23 23  0  0  0  0            999 V2000
    2.2704    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.2899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559   -0.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5559   -1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.2899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    0.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 22  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
  3 23  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08640

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1

> <INCHI_KEY>
InChIKey=IDDWUPNJUMHKFQ-DGCLKSJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.009661971642576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
313.098393413

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-formyl-2-[(4-methylbenzene)sulfonamidomethyl]pentanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.5276219546666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
313.369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.404159745087021

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5825287659504172

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039577395932348

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
78.02880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-formyl-2-(4-methylbenzenesulfonamidomethyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

$$$$


name: TPY
definition_checksum: 72257615e8b2ad43977ef6d1a44296c4
format: sdf
definition:
TPY
  Mrv0541 02241214132D          

 25 25  0  0  0  0            999 V2000
    2.3660    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6515   -0.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6515   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    1.5875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0643    1.1750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3498    2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -0.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  3 14  1  1  0  0  0
  3 25  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  2  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 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2  21   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08641

> <SMILES>
[H][C@@](CC)(C=O)[C@@]([H])(CNS(=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=JPQYVEFTAZEPOD-BXKDBHETSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.26546222988526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.067821566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-formyl-2-[(4-nitrobenzene)sulfonamidomethyl]pentanoic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9541847546666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
344.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.588579360072618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1245696460290264

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039577395950146

> <JCHEM_POLAR_SURFACE_AREA>
146.35999999999999

> <JCHEM_REFRACTIVITY>
80.31230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-formyl-2-(4-nitrobenzenesulfonamidomethyl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID

$$$$


name: TQD
definition_checksum: 2def062577d9b33186a5f25d56bafccb
format: sdf
definition:
TQD
  Mrv0541 02241214132D          

 29 31  0  0  0  0            999 V2000
   -3.7870   -1.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0725    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9291   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3580   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -1.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -1.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  1  0  0  0
  1 21  1  0  0  0  0
  1 28  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  2 22  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  1  0  0  0  0
  5  9  1  1  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08642

> <SMILES>
[H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

> <INCHI_KEY>
InChIKey=JJWPLCQODKLEHY-JEOXALJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6538969881556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
375.227039819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9952325279999984

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
375.4653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.433220269993484

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
106.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

$$$$


name: TR1
definition_checksum: b0cc51af68f0d79382060254595dbc2d
format: sdf
definition:
TR1
  Mrv0541 02241214132D          

 34 35  0  0  0  0            999 V2000
    1.2106   -0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2184   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.5281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763   -0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    0.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7907    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  1  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 34  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08643

> <SMILES>
[H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1

> <INCHI_KEY>
InChIKey=QFAWBPLETHINFK-UNMCSNQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.28729579965801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
457.203527185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-methyl-2-{2-[(2R)-2-{[(4-phenylphenyl)methyl]amino}-3-sulfanylpropanamido]acetamido}butanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.665706568

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
457.586

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.217612015716893

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.967602300193091

> <JCHEM_PKA_STRONGEST_BASIC>
7.623731249083238

> <JCHEM_POLAR_SURFACE_AREA>
96.53000000000002

> <JCHEM_REFRACTIVITY>
126.61259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-3-methyl-2-{2-[(2R)-2-{[(4-phenylphenyl)methyl]amino}-3-sulfanylpropanamido]acetamido}butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER

$$$$


name: TRL
definition_checksum: 45a92e8bceca3f161959d94b984524bf
format: sdf
definition:
TRL
  Mrv0541 02241214132D          

 33 33  0  0  0  0            999 V2000
   -2.7903    0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -0.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4473   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -0.7311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3821   -0.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -1.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2795   -2.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -2.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.9914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3324    1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409   -0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -1.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  6  3  1  1  0  0  0
  3 30  1  1  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 32  1  1  0  0  0
 11 12  1  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  1  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08644

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O6S/c1-8-13(11-23)16-14(21-29(7,26)27)9-10-22(16)17(24)15(12(2)3)20-18(25)28-19(4,5)6/h11-16,21H,8-10H2,1-7H3,(H,20,25)/t13-,14+,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=NOWIRVOXJOWTSQ-FXUDXRNXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01395346677391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
433.224656557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.5100960886666686

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
433.563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.206234202087451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.360694203557115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.141625020866027

> <JCHEM_POLAR_SURFACE_AREA>
121.88000000000001

> <JCHEM_REFRACTIVITY>
108.24700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S)-1-[(2R,3S)-3-methanesulfonamido-2-[(2S)-1-oxobutan-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLIDINE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUTYL ESTER

$$$$


name: TRU
definition_checksum: 71253c9c66f2c9eb4e03d8d418573308
format: sdf
definition:
TRU
  Mrv0541 02241214132D          

 21 22  0  0  0  0            999 V2000
   -0.7887   -0.6630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2176    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    0.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    1.8120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    0.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.9870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.6630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -1.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -1.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    0.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    0.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  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
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08645

> <SMILES>
[H][C@]1(NC2=CC(Cl)=C(C=C2S(=O)(=O)N1)S(N)(=O)=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=LMJSLTNSBFUCMU-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99642466457655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.90218026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8Cl3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.9733494586666664

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
380.656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80221331927889

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.322179814553696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055106429314077

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
77.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE

$$$$


name: TRW
definition_checksum: fa8081f4b12b999b9818b3c5c9fd17a6
format: sdf
definition:
TRW
  Mrv0541 02241214132D          

 24 26  0  0  0  0            999 V2000
   -3.1381   -1.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -2.0183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7791   -1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480   -2.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    1.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08646

> <SMILES>
[H][C@](N)(CC1=CNC2=C1C=CC(NNC1=CC=CC=C1)=C2O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O2/c18-12(10-22)8-11-9-19-16-14(11)6-7-15(17(16)23)21-20-13-4-2-1-3-5-13/h1-7,9-10,12,19-21,23H,8,18H2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=PSUOZWHAKZSNOB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84534145918012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
310.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazin-1-yl)-1H-indol-3-yl]propanal

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.3388911040593867

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
310.3504

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.14761685293649

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396331912670869

> <JCHEM_PKA_STRONGEST_BASIC>
7.63523269659059

> <JCHEM_POLAR_SURFACE_AREA>
103.17000000000002

> <JCHEM_REFRACTIVITY>
92.16150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazin-1-yl)-1H-indol-3-yl]propanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL

$$$$


name: TRZ
definition_checksum: 7ce37f4723c3fd474a8d5b4c896265a2
format: sdf
definition:
TRZ
  Mrv0541 02241214132D          

 25 26  0  0  0  0            999 V2000
   -0.9445    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.1819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2691   -0.4856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5240   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    0.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 24  1  6  0  0  0
  9 10  1  6  0  0  0
  9 25  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 17 18  1  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
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08647

> <SMILES>
[H][C@]1(C)[C@]([H])(C(C)C)C2=C(C=C(C)C(=C2)C(=O)CCC(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

> <INCHI_KEY>
InChIKey=YUTXECPABXNXPU-DJJJIMSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76181992101466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]butanoic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.769555182333335

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
316.4345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.10453716084509

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.926835062792656

> <JCHEM_PKA_STRONGEST_BASIC>
-7.456794290459021

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.54699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
traseolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRAZEOLIDE

$$$$


name: TSA
definition_checksum: a2c1917c874abe0adab2e1c008e7e01c
format: sdf
definition:
TSA
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
    0.4307    0.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4765   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9818   -0.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5586    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -0.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5056    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -0.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.0088    0.0000 H   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
  1 10  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 19  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08648

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.428470051103083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.3619323086666671

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
228.1987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.071133734943404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3138767037624945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3135176052690554

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
51.190000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID

$$$$


name: TSC
definition_checksum: aca17b48c9520de5482121e6408392de
format: sdf
definition:
TSC
  Mrv0541 02241214142D          

 14 15  0  0  0  0            999 V2000
   -1.4335    1.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    1.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7306    0.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -1.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  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
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08649

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1

> <INCHI_KEY>
InChIKey=WNWJSYYPDDQIQV-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.931720587314015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
176.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8935120423333334

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
176.2151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.182624120708738

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15447978149258

> <JCHEM_PKA_STRONGEST_BASIC>
8.922919618418248

> <JCHEM_POLAR_SURFACE_AREA>
62.04

> <JCHEM_REFRACTIVITY>
51.51320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-amino-2-(1H-indol-3-yl)ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL

$$$$


name: TSO
definition_checksum: 494e1e67578ba2378b89c31a3daec817
format: sdf
definition:
TSO
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
    0.4410   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9464   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    1.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -0.2650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9092    0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3952    0.1593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5771   -0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 15  1  0  0  0  0
  3 17  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 16  6  1  6  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 19  1  6  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 18  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08650

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.32261761771653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.3619323086666671

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
228.1987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.071133734943404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3138767037624945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3135176052690554

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
51.190000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID

$$$$


name: TSP
definition_checksum: 7f5267018b4f184418fbbefcf7511b9f
format: sdf
definition:
TSP
  Mrv0541 02241214142D          

 24 25  0  0  0  0            999 V2000
   -1.0847    2.8750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2972    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    0.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8223    0.5826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423   -0.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5272   -1.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -1.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -3.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190   -0.3657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  6  0  0  0
  8 12  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08651

> <SMILES>
[H][C@]1(S)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=BORVFKJZAOEGOO-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.531840386434176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
338.033758046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.17298191899999948

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
338.274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.302250731611054

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.276743277269487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187739825792104

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
72.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-3-sulfanyloxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-THIO-THYMIDINE-5'-PHOSPHATE

$$$$


name: TSR
definition_checksum: cee7eeda6fd0498f2b67bec9bf4fa1da
format: sdf
definition:
TSR
  Mrv0541 02241214142D          

 13 14  0  0  0  0            999 V2000
   -1.6591    1.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272   -0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -1.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    0.3994    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  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
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08652

> <SMILES>
NC(=O)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

> <INCHI_KEY>
InChIKey=ZOAMBXDOGPRZLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.225110654059122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.079312952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.9028134846666664

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
174.1992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.93598196036075

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.943467257936039

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4787248930491637

> <JCHEM_POLAR_SURFACE_AREA>
58.88

> <JCHEM_REFRACTIVITY>
50.27430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-INDOL-3-YL)ACETAMIDE

$$$$


name: TSS
definition_checksum: 37299a7de081cbe65e065e43efc7d191
format: sdf
definition:
TSS
  Mrv0541 02241214142D          

 12 13  0  0  0  0            999 V2000
   -1.4775    1.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    0.2375    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  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08653

> <SMILES>
NCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

> <INCHI_KEY>
InChIKey=APJYDQYYACXCRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.336363890047597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-indol-3-yl)ethan-1-amine

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.48643745

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
160.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.170311785836876

> <JCHEM_PKA_STRONGEST_BASIC>
9.733973681017083

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
50.372900000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tryptamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-INDOL-3-YL)ETHANAMINE

$$$$


name: TTL
definition_checksum: e8ba64f0f1bec45332a1ffa6aaaa348e
format: sdf
definition:
TTL
  Mrv0541 02241214142D          

 14 15  0  0  0  0            999 V2000
   -0.2795    1.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    0.7382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4350    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7084    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  6  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 14  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08654

> <SMILES>
[H][C@]1(N)CCC2=CC=CC=C2[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=IIMSEFZOOYSTDO-UWVGGRQHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.052509596465605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.0129035513333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888778564190002

> <JCHEM_PKA_STRONGEST_BASIC>
9.417642729583394

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
48.0747

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

$$$$


name: TTR
definition_checksum: c49586d28359511dedbe006505718508
format: sdf
definition:
TTR
  Mrv0541 02241214142D          

 17 19  0  0  0  0            999 V2000
    1.8303    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    0.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08655

> <SMILES>
CC(=O)N1C2=CC=CC=C2C2=C1C(=O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3

> <INCHI_KEY>
InChIKey=MIGJEXKBUJPKJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.518653740217733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
227.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-acetyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
1.6196968943333339

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
227.2585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.844079201522927

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.90610747437093

> <JCHEM_PKA_STRONGEST_BASIC>
-3.57721570890287

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
64.561

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-acetyl-3,4-dihydro-2H-carbazol-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE

$$$$


name: TTT
definition_checksum: 408f6e4e387526f53ac4ea76a9cb3d60
format: sdf
definition:
TTT
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
   -0.2644   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    0.2692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1646   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  2  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 24  1  6  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08656

> <SMILES>
[H][C@](C)(NC(=O)C1=C(C)C=CC(N)=C1)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=UVERBUNNCOKGNZ-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.342701892598114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.862582510000001

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
304.3856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61705275438909

> <JCHEM_PKA_STRONGEST_BASIC>
3.772630736470432

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
95.2563

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide

$$$$


name: TUI
definition_checksum: f870f35cd75507b29071daa55f616b6f
format: sdf
definition:
TUI
  Mrv0541 02241214142D          

 33 36  0  0  0  0            999 V2000
    0.3049   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.6598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -2.9697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -4.4218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -5.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -6.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -6.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -5.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -2.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -0.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    1.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    4.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    6.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    6.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    6.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 15  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08657

> <SMILES>
OC(=O)COC1=CC=C(C=C1)C1=CNC(CNC(=O)NC2=NC=C(SC3=NC=CC=C3)S2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)

> <INCHI_KEY>
InChIKey=SSXCWVOQWRUMGN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.16598605707717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
482.083094474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18N6O4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.745176286159791

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
482.535

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.60285172036546

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.578577723615739

> <JCHEM_PKA_STRONGEST_BASIC>
5.1919391705532325

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
123.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID

$$$$


name: TUN
definition_checksum: 293abdac0c65f8a5dc7f6f1d26433107
format: sdf
definition:
TUN
  Mrv0541 02241214142D          

 11 10  0  0  0  0            999 V2000
   -2.6431    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.5711    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5806   -1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  1  0  0  0
  4 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08658

> <SMILES>
CCO[P@](O)(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)

> <INCHI_KEY>
InChIKey=DUNFIZRDIMDMIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.928653587365076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
181.086779895

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16NO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(diethylamino)(ethoxy)phosphinic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.3007569483333332

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
181.1699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0237138937347234

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
44.708800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylamino(ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE

$$$$


name: TUO
definition_checksum: b11ffbc89c0f8fbdf5b8b4caf871e027
format: sdf
definition:
TUO
  Mrv0541 02241214142D          

 23 25  0  0  0  0            999 V2000
   -1.6783   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08659

> <SMILES>
NNC(=O)C1=C(C2=C(N1)C=CC(=C2)S(N)(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)

> <INCHI_KEY>
InChIKey=PPDLAUCFAOODER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2106022748925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
330.078661024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydrazinecarbonyl)-3-phenyl-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.7994296656666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
330.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.931042209720712

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.088884534655444

> <JCHEM_PKA_STRONGEST_BASIC>
2.8693715735009677

> <JCHEM_POLAR_SURFACE_AREA>
131.07

> <JCHEM_REFRACTIVITY>
87.8786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydrazinecarbonyl)-3-phenyl-1H-indole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide

$$$$


name: TXQ
definition_checksum: 913272d3074aaab5956f25d6139f5418
format: sdf
definition:
TXQ
  Mrv0541 02241214142D          

 20 22  0  0  0  0            999 V2000
    0.1118    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08660

> <SMILES>
OC1=C(O)C2=C(C=C1)C(=O)C1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

> <INCHI_KEY>
InChIKey=VBHKTXLEJZIDJF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07322351332965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
272.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
3.6544447879999997

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
272.2097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.65925665029613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.49582460129511

> <JCHEM_PKA_STRONGEST_BASIC>
-4.370155036847184

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
69.07460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinalizarin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,5,8-tetrahydroxyanthracene-9,10-dione

$$$$


name: TXS
definition_checksum: 7535852ade5c99addd71c82888747327
format: sdf
definition:
TXS
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
    1.4527   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2016   -0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4515    1.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2799    1.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    2.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5904   -0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835    0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 23  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 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 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08661

> <SMILES>
[H][C@@]1(O)C[C@]([H])(O[C@@]1([H])CN1CCCC1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1

> <INCHI_KEY>
InChIKey=XUSBTLVYPZUOAW-WOPDTQHZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.162803615978056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.26312599181953433

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
295.3342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.041632376913817

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.989620383898817

> <JCHEM_PKA_STRONGEST_BASIC>
8.775259601670722

> <JCHEM_POLAR_SURFACE_AREA>
82.11000000000001

> <JCHEM_REFRACTIVITY>
74.67979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

$$$$


name: U01
definition_checksum: 509ff310fbaa149cefaa65853dc5dcf1
format: sdf
definition:
U01
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
    0.3104   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    2.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.0569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1186   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    3.3569    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    0.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  6  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  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>
DB08662

> <SMILES>
[H][C@](C(C)C)(C1=CC=C(Br)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=KGDWLSFLMSFPSU-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50221682911159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
372.036107057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17BrO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.791095326333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
373.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.000537521104186

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7351648882912665

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.81500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxychromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE

$$$$


name: U03
definition_checksum: 072e0b9b6384311195fae66659659452
format: sdf
definition:
U03
  Mrv0541 02241214142D          

 24 26  0  0  0  0            999 V2000
   -0.4331   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1476    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -1.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476   -0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  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  2  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08663

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-3-14(12-7-5-4-6-8-12)17-18(20)15-10-9-13(22-2)11-16(15)23-19(17)21/h4-11,14,20H,3H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=CCPGCKQLIHGSCJ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.19600000949485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5776523390000006

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
310.3438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.543656540210886

> <JCHEM_PKA_STRONGEST_BASIC>
-4.840106433505926

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.10679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7-methoxy-3-[(1S)-1-phenylpropyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE

$$$$


name: U04
definition_checksum: 388d8c7f5836336acd5a66ce241b3aeb
format: sdf
definition:
U04
  Mrv0541 02241214142D          

 34 36  0  0  0  0            999 V2000
    2.1590    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4445    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278   -0.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    0.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -2.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 28  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 29  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  9  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  1  0  0  0
 10 34  1  1  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
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 31  2  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08664

> <SMILES>
[H][C@](CC)(C1=CC=CC(NC(=O)CNC(=O)OC(C)(C)C)=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=QUQQVMVIWCUYFV-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.24216690238099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
452.194736638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.5410015159999997

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
452.4996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.121141928721286

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2592402409910495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.622008288109357

> <JCHEM_POLAR_SURFACE_AREA>
113.96

> <JCHEM_REFRACTIVITY>
124.73929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER

$$$$


name: U05
definition_checksum: 26d24eb7cdca18c55ffc25915e9e45cb
format: sdf
definition:
U05
  Mrv0541 02241214142D          

 22 24  0  0  0  0            999 V2000
   -1.4800   -0.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1703    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3976   -0.9271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4257   -1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  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 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08665

> <SMILES>
CCN1C2=CC(=CC=C2N(C)C(=O)C2=C1N=CC=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3

> <INCHI_KEY>
InChIKey=YCFJZPGDTZVVSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.596181964276752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
298.106590334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.293129962333334

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
298.2967

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.730972776444971

> <JCHEM_POLAR_SURFACE_AREA>
82.26

> <JCHEM_REFRACTIVITY>
82.2622

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-10-methyl-14-nitro-2,4,10-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE

$$$$


name: U12
definition_checksum: 9f84e06a8515873acf57873920b92835
format: sdf
definition:
U12
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
   -2.3359    2.4033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.2763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    2.7052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    1.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -0.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.9517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -2.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -2.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.9517    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08666

> <SMILES>
NC1=C(\N=N\C2=CC=CC(=C2)C(F)(F)F)C(=N)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+

> <INCHI_KEY>
InChIKey=SNTJRGVKGCPNBK-KGQVPBNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.284371141077344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.068428869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7F3N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.0170532186666668

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
268.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8971832383631444

> <JCHEM_POLAR_SURFACE_AREA>
99.30999999999999

> <JCHEM_REFRACTIVITY>
83.49970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-imino-4-[(E)-2-[3-(trifluoromethyl)phenyl]diazen-1-yl]pyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

$$$$


name: U13
definition_checksum: b3fa79367062b9b9fd71fdad1972a7a0
format: sdf
definition:
U13
  Mrv0541 02241214142D          

 16 17  0  0  0  0            999 V2000
   -0.3726    3.2285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -0.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -1.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -2.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102   -1.5390    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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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>
DB08667

> <SMILES>
NC1=C(\N=N\C2=CC=C(F)C=C2)C(=N)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11H,12H2/b11-8?,14-13+

> <INCHI_KEY>
InChIKey=HALOLQDLOLYIOW-CNLUSAEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.844250649370323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.071622459

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7FN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(4-fluorophenyl)diazen-1-yl]-3-imino-3H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.2819066733333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
218.1905

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.1897197924316405

> <JCHEM_POLAR_SURFACE_AREA>
99.31

> <JCHEM_REFRACTIVITY>
77.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(4-fluorophenyl)diazen-1-yl]-5-iminopyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE

$$$$


name: U14
definition_checksum: 4855fddf82fb8ce2b934f0bd80a458cb
format: sdf
definition:
U14
  Mrv0541 02241214142D          

 18 19  0  0  0  0            999 V2000
   -1.4493    2.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -1.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -2.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -1.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08668

> <SMILES>
NC1=C(\N=N\C2=CC=CC(=C2)C(O)=O)C(=N)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11H,12H2,(H,17,18)/b11-8?,14-13+

> <INCHI_KEY>
InChIKey=PIUSHRUXZPMNPD-CNLUSAEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.736206062389133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.07087353

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-(5-amino-3-imino-3H-pyrazol-4-yl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.796787645

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
244.2095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9888937634901

> <JCHEM_PKA_STRONGEST_BASIC>
4.94962196272706

> <JCHEM_POLAR_SURFACE_AREA>
136.60999999999999

> <JCHEM_REFRACTIVITY>
84.7822

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(3-amino-5-iminopyrazol-4-yl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID

$$$$


name: U15
definition_checksum: 6c143be6608fb979f003f526f8b5c7c4
format: sdf
definition:
U15
  Mrv0541 02241214142D          

 32 32  0  0  0  0            999 V2000
   -2.9028    2.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.8065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7046    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    1.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1286    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4567   -1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6457    0.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
  5 29  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 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 30  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  6  0  0  0
 18 20  1  0  0  0  0
 18 31  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 22 23  2  0  0  0  0
 22 28  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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08669

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=BMHZOSJVDHAFEE-SVGFKBNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.476788658152635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
393.226371117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.9990065130000001

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
393.4772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.69469793748084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968445081799018

> <JCHEM_PKA_STRONGEST_BASIC>
8.12444499112221

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
104.4025

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

$$$$


name: U16
definition_checksum: ffbb7970fd19b1b21b4d0e7ebaa88fb8
format: sdf
definition:
U16
  Mrv0541 02241214142D          

 34 34  0  0  0  0            999 V2000
   -0.8765    1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -0.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0655    0.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6599   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    0.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    0.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.8532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5106    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -0.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    0.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922   -0.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    1.5344    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 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  6  0  0  0
  3 31  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  6  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 34  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08670

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=WIWZNHHLFMPGGO-PIKADFDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23660980334323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
421.257671245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H35N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-[4-(propan-2-yl)phenyl]propanamido]propanamido]-4-methylpentanoate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.7305942743333331

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
421.5304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.673071890272873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.978902198490802

> <JCHEM_PKA_STRONGEST_BASIC>
8.115525822700649

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
113.55209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-isopropylphenyl)propanamido]propanamido]-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE

$$$$


name: U19
definition_checksum: fdaac1700d7766a97862ba7a3a422e71
format: sdf
definition:
U19
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
   -2.2722    0.4370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452    0.1350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    1.5640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -2.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -2.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663   -1.4430    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
  2  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
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08671

> <SMILES>
NC1=C(\N=N\C2=CC=CC=C2C(F)(F)F)C(=N)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+

> <INCHI_KEY>
InChIKey=KJHMEAOMPGLBTJ-KGQVPBNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01212023732103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.068428869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7F3N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-imino-4-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]-3H-pyrazol-5-amine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.0170532186666668

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
268.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.906619562164985

> <JCHEM_POLAR_SURFACE_AREA>
99.31

> <JCHEM_REFRACTIVITY>
83.4997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-imino-4-[(E)-2-[2-(trifluoromethyl)phenyl]diazen-1-yl]pyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE

$$$$


name: U1N
definition_checksum: 78ba087c64c7619ec1e0f61b622f6a26
format: sdf
definition:
U1N
  Mrv0541 02241214142D          

 25 26  0  0  0  0            999 V2000
   -5.4795    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9071    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.0230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6652    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9084    2.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    3.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  1  0  0  0
  9 25  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08672

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=OIWWNWQZJJKBTR-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.192380059595145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.158706131

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21FN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.906964128333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
328.3806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.13530229402484

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.758791481456498

> <JCHEM_PKA_STRONGEST_BASIC>
8.231142961955051

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
92.27729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE

$$$$


name: U32
definition_checksum: 38523572f4402cb053f81429c6184a89
format: sdf
definition:
U32
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
   -4.0269   -0.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -1.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.2551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    0.5296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755   -0.9225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -0.5776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 19  2  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08673

> <SMILES>
CC(C)C1=CN=C(NC2=CC=C(C=C2)S(N)(=O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)

> <INCHI_KEY>
InChIKey=LPQUJAANWFHCJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.649224897241908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.060568119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(propan-2-yl)-1,3-thiazol-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.739693717

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
297.396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.337376376374788

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.714954457469089

> <JCHEM_PKA_STRONGEST_BASIC>
3.8552115953482256

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
75.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE

$$$$


name: U49
definition_checksum: 6735e19520f226f5712d7706a7ee40c1
format: sdf
definition:
U49
  Mrv0541 02241214152D          

 34 39  0  0  0  0            999 V2000
   -1.6602   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4832   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -4.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -0.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  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 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  3  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08674

> <SMILES>
[H][C@@]12CCN(C1=O)C1=C3C=C(OC4=C(C=CC(CN5C=NC=C5CN2)=C4)C#N)C=CC3=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

> <INCHI_KEY>
InChIKey=USPFJPDEADLGIG-HSZRJFAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.755288356349155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
435.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.5306315993333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
435.4772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.648719054655075

> <JCHEM_PKA_STRONGEST_BASIC>
6.67976617616038

> <JCHEM_POLAR_SURFACE_AREA>
83.18

> <JCHEM_REFRACTIVITY>
124.12169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE

$$$$


name: U51
definition_checksum: 3c42cfdfde7cbd5bb3cf707898601194
format: sdf
definition:
U51
  Mrv0541 02241214152D          

 28 29  0  0  0  0            999 V2000
   -1.6727   -5.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -4.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -4.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3056    0.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2355    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2800    0.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5080    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    0.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  6  0  0  0
 12 15  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
 15 27  1  1  0  0  0
 16 17  1  6  0  0  0
 16 28  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08675

> <SMILES>
[H][C@]12C[C@]([H])(N=N1)[C@]([H])(\C=C\CCCCC(O)=O)[C@@]2([H])\C=C\CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=SRTCYJVIMJMLJO-ZPOCGUEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.167512945558045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.074463049666665

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
332.4803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.386840366477326

> <JCHEM_PKA_STRONGEST_BASIC>
1.0636728877251267

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
99.226

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID

$$$$


name: U66
definition_checksum: 25a97ba530dfb4627ff5a2b42c3db392
format: sdf
definition:
U66
  Mrv0541 02241214152D          

 37 42  0  0  0  0            999 V2000
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   -3.0501    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8725   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    1.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707    0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -1.8898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4704    2.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.6686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3107   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -3.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -2.7626    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 20 37  1  1  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08676

> <SMILES>
[H][C@]12CCN(C1=O)C1=CC=CC3=CC=C(O[C@@]4([H])CC(CN5C=NC=C5CCN2)=CC[C@]4([H])C#N)C=C13

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26+/m1/s1

> <INCHI_KEY>
InChIKey=GBEQWWUQNVMGMR-PSUQPPDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.24993314067402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
453.216475133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H27N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.680426298666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
453.5356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.658688223153526

> <JCHEM_PKA_STRONGEST_BASIC>
7.609149944931755

> <JCHEM_POLAR_SURFACE_AREA>
83.17999999999999

> <JCHEM_REFRACTIVITY>
129.92469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,18R,19S)-31-oxo-20-oxa-2,6,11,13-tetraazahexacyclo[19.6.2.1^{2,5}.1^{15,19}.0^{9,13}.0^{24,28}]hentriaconta-1(28),9,11,15,21(29),22,24,26-octaene-18-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE

$$$$


name: U73
definition_checksum: 31ef00a2ca8c0f0fb66b4491de6fec21
format: sdf
definition:
U73
  Mrv0541 02241214152D          

 18 19  0  0  0  0            999 V2000
    0.7300    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771   -0.3133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134    2.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08677

> <SMILES>
CC(C)C1=CN\C(S1)=N\C(=O)CC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=WQZOOPQQADNJEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.741676294564122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
261.093582807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z)-5-(propan-2-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.8092161913333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
261.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306311682374517

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.065074939050632

> <JCHEM_PKA_STRONGEST_BASIC>
4.865920613210075

> <JCHEM_POLAR_SURFACE_AREA>
54.35

> <JCHEM_REFRACTIVITY>
73.64079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-5-isopropyl-3H-1,3-thiazol-2-ylidene]-2-(pyridin-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE

$$$$


name: UA5
definition_checksum: a72f95ec9fa2d350bbffa81924512afd
format: sdf
definition:
UA5
  Mrv0541 02241214152D          

 13 13  0  0  0  0            999 V2000
    3.5652   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -0.1753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    0.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08678

> <SMILES>
CCC1=CC=C(NS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

> <INCHI_KEY>
InChIKey=HXARYYGNSVTEFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.848840831678274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
201.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethylphenyl)sulfamic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.4231965983333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
201.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.867293161893894

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9536375685756866

> <JCHEM_PKA_STRONGEST_BASIC>
-9.776921072482175

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
49.62270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-ethylphenyl)sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-ETHYLPHENYL)SULFAMIC ACID

$$$$


name: UC1
definition_checksum: 24e53173ef9cc65955fcf45da52bd767
format: sdf
definition:
UC1
  Mrv0541 02241214152D          

 22 23  0  0  0  0            999 V2000
   -0.6408   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.7888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257   -1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -2.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4 14  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  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
 15 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
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08679

> <SMILES>
CC(C)=CCOC1=C(Cl)C=CC(NC(=S)C2=C(C)OC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)

> <INCHI_KEY>
InChIKey=YZHIXLCGPOTQNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61638461596102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.074677222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18ClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
5.102426549666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
335.848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.848623287277483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7631973078125855

> <JCHEM_POLAR_SURFACE_AREA>
34.400000000000006

> <JCHEM_REFRACTIVITY>
97.6317

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE

$$$$


name: UC2
definition_checksum: 72fcb22f32f272ede635ad989ed44f95
format: sdf
definition:
UC2
  Mrv0541 02241214152D          

 23 24  0  0  0  0            999 V2000
    0.8728    3.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    2.2552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    1.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.2545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08680

> <SMILES>
CC1=C(C=CO1)C(=S)NC1=CC(\C=N\OC(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+

> <INCHI_KEY>
InChIKey=PLGIIOKXCKDKEU-VXLYETTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84811119635973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.085576259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(1E)-[(tert-butoxy)imino]methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.052754226666666

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
350.863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.865608596224453

> <JCHEM_PKA_STRONGEST_BASIC>
2.521613752304013

> <JCHEM_POLAR_SURFACE_AREA>
46.760000000000005

> <JCHEM_REFRACTIVITY>
100.74390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(1E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE

$$$$


name: UC3
definition_checksum: 026fef531b5cedaa0005c46a069186de
format: sdf
definition:
UC3
  Mrv0541 02241214152D          

 20 20  0  0  0  0            999 V2000
    0.7579    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579    0.3926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.6301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08681

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

> <INCHI_KEY>
InChIKey=AXTNFJKQZPETJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.61691040638037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.069591844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18ClNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.874404502666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
315.816

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.652676996576533

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0738636228783083

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
85.70040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-chloro-5-[(isopropoxymethanethioyl)amino]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

$$$$


name: UC4
definition_checksum: 52983eddeaedb21285f6766e9787c68c
format: sdf
definition:
UC4
  Mrv0541 02241214152D          

 23 24  0  0  0  0            999 V2000
    3.0050    0.3238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -2.1512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471   -1.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  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 23  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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>
DB08682

> <SMILES>
CC(C)OC(=O)C1=C(Cl)C=CC(NC(=O)C2=C(C)OCCS2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

> <INCHI_KEY>
InChIKey=FMQGUMRNTBJHEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17968769291912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
355.064506466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18ClNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.893563619

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
355.836

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.892660590755902

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1432422338502986

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
95.09379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE

$$$$


name: UCM
definition_checksum: f530df78aa46cbd243b8c37a9f508e39
format: sdf
definition:
UCM
  Mrv0541 02241214152D          

 32 39  0  0  0  0            999 V2000
    0.0045   -2.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    0.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699    0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    1.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0037    1.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    1.2589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4348    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    1.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  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 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  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
  7 12  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
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  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
 17 22  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08683

> <SMILES>
[H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

> <INCHI_KEY>
InChIKey=OTPNDVKVEAIXTI-IYBDPMFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4659636743698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H15N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-3,5-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.757705139999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
393.3942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03164782290816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.413496729818127

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
110.24809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE

$$$$


name: UDT
definition_checksum: be69650439595949de4a8be55120d250
format: sdf
definition:
UDT
  Mrv0541 02241214152D          

 14 13  0  0  0  0            999 V2000
   -2.7046    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8691    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -0.9311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08684

> <SMILES>
CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)

> <INCHI_KEY>
InChIKey=RFWUWWWJCLPVPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.883948853341266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.134050638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl sulfanylformate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.9007707793333335

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
218.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.995932610796422

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.160700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl sulfanylformate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-DECYL HYDROGEN THIOCARBONATE

$$$$


name: UFO
definition_checksum: e52033c77b79bc4bdfb12a9d380c22fd
format: sdf
definition:
UFO
  Mrv0541 02241214152D          

 14 15  0  0  0  0            999 V2000
   -1.3238    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    0.2342    0.0000 C   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
  3 14  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08685

> <SMILES>
CN1CCN(C)C2=CC(CN)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3

> <INCHI_KEY>
InChIKey=TWGYATHIWDUKGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.4903964614957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
191.142247559

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.1435770260000002

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
191.2728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.719751901423809

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
61.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)methanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methanamine

$$$$


name: UIN
definition_checksum: c91f30504d50e33a9e779fad6a11ef63
format: sdf
definition:
UIN
  Mrv0541 02241214152D          

 24 26  0  0  0  0            999 V2000
   -0.6994   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4139    0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1284   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7212   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3129    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 15  1  0  0  0  0
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  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08686

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=UXCLJNSXDNCIIT-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19812589036118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.890456297

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
312.4028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.589983100319406

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039941391922686

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.81640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE

$$$$


name: UN9
definition_checksum: 89c2d0f0888d4d39d0d272f996a18414
format: sdf
definition:
UN9
  Mrv0541 02241214152D          

 19 20  0  0  0  0            999 V2000
   -3.9282    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -2.1660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.3410    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08687

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C2=CC=CC=C2C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

> <INCHI_KEY>
InChIKey=OUQVKRKGTAUJQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9296280670641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.025084493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.853856671333333

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
280.664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.215945840716139

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.178141466500242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1231903600448128

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
67.88600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

$$$$


name: UOC
definition_checksum: 6c5ae7a04cadaa98d9f1eb3b20e03a89
format: sdf
definition:
UOC
  Mrv0541 02241214152D          

 12 11  0  0  0  0            999 V2000
   -3.1158    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -0.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148   -1.0014    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08688

> <SMILES>
CCCCCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

> <INCHI_KEY>
InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659978485960778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.167065326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.918796310333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
170.2918

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933757

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0287

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
undecan-2-one

$$$$


name: UQ1
definition_checksum: 7389af9af2bb6b5498be817b438d00ed
format: sdf
definition:
UQ1
  Mrv0541 02241214152D          

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    0.9611   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6756   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466   -2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08689

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

> <INCHI_KEY>
InChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.85193935862737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.218699816000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
250.2903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903579766058

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
72.3818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone-1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UBIQUINONE-1

$$$$


name: UQ2
definition_checksum: 3987f1671d0ac35be9ac88c6ce6fae2d
format: sdf
definition:
UQ2
  Mrv0541 02241214152D          

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    1.4514   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 20  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
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08690

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

> <INCHI_KEY>
InChIKey=SQQWBSBBCSFQGC-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77824078990961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.18310932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.878414091

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
318.4073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.1844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone 10

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UBIQUINONE-2

$$$$


name: V25
definition_checksum: a952d7e77c2b4fe93b6b6d61710cf2fc
format: sdf
definition:
V25
  Mrv0541 02241214152D          

 22 23  0  0  0  0            999 V2000
    2.1970    9.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    8.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    8.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    7.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    6.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    7.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    8.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    8.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    9.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    8.2388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1329    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4185    6.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    7.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    6.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    5.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    5.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    5.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    5.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  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
 12 14  1  0  0  0  0
 14 15  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
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  3  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08691

> <SMILES>
CCOC(=O)C1=C(\C(=C/N)C#N)C2=C(N1C)C(Cl)=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-

> <INCHI_KEY>
InChIKey=CXJCGSPAPOTTSF-VURMDHGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7558412123193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.038482089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.008870693000001

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
338.189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0363311102852677

> <JCHEM_POLAR_SURFACE_AREA>
81.03999999999999

> <JCHEM_REFRACTIVITY>
86.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methylindole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

$$$$


name: V35
definition_checksum: 37679a6ae9f37ae89c0dfd48d59b7da1
format: sdf
definition:
V35
  Mrv0541 02241214152D          

 18 18  0  0  0  0            999 V2000
   -0.1163    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2597   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.6409    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.0271    2.2466    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  1  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08692

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1

> <INCHI_KEY>
InChIKey=FPCXTDQHLFRWCJ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.223860166353973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
258.070441114

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C10H14BClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.24999999999999978

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
258.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178021252489064

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.598454136838148

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4627145917989449

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
59.787499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID

$$$$


name: V36
definition_checksum: 027683d243e0900308cb53a421ab6fe4
format: sdf
definition:
V36
  Mrv0541 02241214152D          

 18 18  0  0  0  0            999 V2000
    0.6969    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4465   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -0.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -0.7230    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    2.8403    2.1645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  6  0  0  0
  8 18  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08693

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m0/s1

> <INCHI_KEY>
InChIKey=FPCXTDQHLFRWCJ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.328806398078672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
258.070441114

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C10H14BClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.24999999999999978

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
258.486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178021252489064

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.598454136838148

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4627145917989449

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
59.787499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-2-(4-chlorophenyl)-1-acetamidoethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID

$$$$


name: VAR
definition_checksum: 9b39bdb53c68ed714be628775b06a06e
format: sdf
definition:
VAR
  Mrv0541 02241214152D          

 22 25  0  0  0  0            999 V2000
   -1.5607   -0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    1.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    2.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    1.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -2.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -2.5807    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 15  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
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
 12 13  1  0  0  0  0
 13 14  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
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08694

> <SMILES>
NC1=NC=CC(=N1)C1=C2C=CN=C(N)N2C2=NC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)

> <INCHI_KEY>
InChIKey=RTHKPHCVZVYDFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.105104319470144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
293.102508009

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.09125729400000003

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
293.2834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.45872270292286

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813663986986478

> <JCHEM_PKA_STRONGEST_BASIC>
4.70497122135827

> <JCHEM_POLAR_SURFACE_AREA>
128.24

> <JCHEM_REFRACTIVITY>
82.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol

$$$$


name: VC3
definition_checksum: 348b69d635b274a56e30decef4431571
format: sdf
definition:
VC3
  Mrv0541 02241214152D          

 14 15  0  0  0  0            999 V2000
   42.8491   33.3269    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   41.1643   36.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9094   35.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4969   37.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3641   33.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0844   35.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6695   33.4132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   42.5135   32.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3943   35.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8294   36.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5436   33.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6997   34.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0587   34.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2148   35.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08695

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

> <INCHI_KEY>
InChIKey=IPIYADCDDIUVPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.120784954553386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
189.053826483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenyl)-1H-pyrazole

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.2504896850000002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
189.1708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.736580289533745

> <JCHEM_PKA_STRONGEST_BASIC>
2.0093855380446928

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
51.83430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-nitrophenyl)-1H-pyrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-nitrophenyl)-1H-pyrazole

$$$$


name: VD1
definition_checksum: 7af652957d38b6db235aa161b9f28597
format: sdf
definition:
VD1
  Mrv0541 02241214152D          

 30 32  0  0  0  0            999 V2000
   -1.4972    3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    3.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0682    3.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    3.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3607    3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.3539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1545   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8529   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3378   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.3934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5558   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 27  1  1  0  0  0
  7  8  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
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 29  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 30  1  6  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08696

> <SMILES>
CC[C@@](C)([H])[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C/C=C1C[C@](O)([H])C(=C)[C@@](O)([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9-/t15-,19+,20-,21+,22+,23+/m0/s1

> <INCHI_KEY>
InChIKey=QSLUXQQUPXBIHH-KXNJMPKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36237379058503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.429832056333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
344.5307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.881605669087872

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.19136796883388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208251303286344

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.23439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL

$$$$


name: VG2
definition_checksum: e35b429ec53bddc0c6e56c2f1000cc4b
format: sdf
definition:
VG2
  Mrv0541 02241214152D          

 28 30  0  0  0  0            999 V2000
   11.2016    5.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7727    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4872    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9161    7.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    8.3735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    7.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595    5.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    7.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319    6.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9174    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6319    4.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0608    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7753    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    4.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2029    3.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4885    5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6306    5.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  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
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  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  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  2  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
 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08697

> <SMILES>
CC1=CC(=CC(C)=C1OCCN)C(=O)NC1=CC(Cl)=CC(=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)

> <INCHI_KEY>
InChIKey=JDYIYIRPQKMWMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.78197167447227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.187004862

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.6997729926666665

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
401.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.307713639770803

> <JCHEM_PKA_STRONGEST_BASIC>
9.279326897589923

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
117.46229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

$$$$


name: VGA
definition_checksum: c54d482bc6d40ed374a1f5bf74efea68
format: sdf
definition:
VGA
  Mrv0541 02241214152D          

 28 32  0  0  0  0            999 V2000
   -0.5351    1.1605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.2336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5351   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -0.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    1.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.9011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    0.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  3 28  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  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
 10 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08698

> <SMILES>
[H][C@@]1(N=C(C2=CC=CC=C2)C2=CC=CC=C2N=C1N1CC(O)C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1

> <INCHI_KEY>
InChIKey=BKSGACYTXOQQNI-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.613428750951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
373.124882935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.072692903

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
373.471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.761394309643563

> <JCHEM_PKA_STRONGEST_BASIC>
3.822059154426123

> <JCHEM_POLAR_SURFACE_AREA>
48.19

> <JCHEM_REFRACTIVITY>
109.61440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

$$$$


name: VGG
definition_checksum: 99eef216644899ae711030291dc8cf0f
format: sdf
definition:
VGG
  Mrv0541 02241214162D          

 22 24  0  0  0  0            999 V2000
   -1.1704    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    1.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.6337    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
  2  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  1  0  0  0  0
  7 13  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08699

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=FYCOTGCSHZKHPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93339150666465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
295.179695697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.162558050666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
295.3821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.982701446969898

> <JCHEM_PKA_STRONGEST_BASIC>
6.390083319764117

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
101.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$


name: VGH
definition_checksum: 5b15b004ee15ebeae6ea1019c5aa2c33
format: sdf
definition:
VGH
  Mrv0541 02241214162D          

 31 34  0  0  0  0            999 V2000
    0.3641    4.0632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220    2.4132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    1.5882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3504    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    2.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -2.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -4.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    2.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08700

> <SMILES>
[H][C@](C)(OC1=CC(=CN=C1N)C1=CN(N=C1)C1CCNCC1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=KTEIFNKAUNYNJU-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43909864919616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.11854397

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22Cl2FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.5741167396666658

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
450.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.122354157086022

> <JCHEM_POLAR_SURFACE_AREA>
77.99000000000001

> <JCHEM_REFRACTIVITY>
128.43159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crizotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

$$$$


name: VGI
definition_checksum: dcf62a1c88d8addeb1d090841967038a
format: sdf
definition:
VGI
  Mrv0541 02241214162D          

 26 29  0  0  0  0            999 V2000
   -0.9145   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -3.5179    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    3.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 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>
DB08701

> <SMILES>
OCCNC1=CC=C2C(=O)N(C(=O)C3=CC=CC1=C23)C1=CC(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

> <INCHI_KEY>
InChIKey=JZCUVYNOSDWORZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51688915896685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.026605003

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15BrN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.11596305

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
411.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.900820676205445

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.588384030066585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2434988079824723

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
104.54819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

$$$$


name: VII
definition_checksum: d83685299a74854eeba6cc9e7b828339
format: sdf
definition:
VII
  Mrv0541 02241214162D          

 23 25  0  0  0  0            999 V2000
   -0.8441    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -0.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322   -2.2577    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
  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
  7  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08702

> <SMILES>
OC(=O)C1=C(OC(=C1C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=QPKYPOMZPFDBEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.373385788173444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylfuran-3,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5631101236666662

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
308.2849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.738125250996331

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3601348123988934

> <JCHEM_PKA_STRONGEST_BASIC>
-5.229522719609831

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
83.11120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylfuran-3,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID

$$$$


name: VIN
definition_checksum: 6c87d112a6d2949cd48e729d8fe8938e
format: sdf
definition:
VIN
  Mrv0541 02241214162D          

 32 37  0  0  0  0            999 V2000
    1.0819   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946   -0.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    0.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1058    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -2.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052    0.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    1.5583    0.0000 C   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  6  1  0  0  0  0
  3  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  2  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13 20  1  0  0  0  0
 14  7  1  0  0  0  0
 14 21  1  0  0  0  0
 15  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 23  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08703

> <SMILES>
CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

> <INCHI_KEY>
InChIKey=FGKKIHITEICGMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.27013444384265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
424.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.593111158

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
424.4911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.46263912751807

> <JCHEM_PKA_STRONGEST_BASIC>
0.4808340976504744

> <JCHEM_POLAR_SURFACE_AREA>
63.81999999999999

> <JCHEM_REFRACTIVITY>
126.3277

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

$$$$


name: VPU
definition_checksum: 03715bff707d4413733cb92c0b3b2985
format: sdf
definition:
VPU
  Mrv0541 02241214162D          

 32 33  0  0  0  0            999 V2000
   -4.5894    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3025    1.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0170    1.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.8728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4119    2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.4603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8409    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    0.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -1.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -2.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -1.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    0.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    1.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    2.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 30  1  6  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  1  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08704

> <SMILES>
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCCC)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=NUNQIQQEEPOGDJ-JDOAOKHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80260230904202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
395.169250169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5833698569999997

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
395.407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404087065172803

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.810289931600822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41093057352093065

> <JCHEM_POLAR_SURFACE_AREA>
149.71

> <JCHEM_REFRACTIVITY>
98.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-pentanamidooxan-2-ylidene]amino N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate

$$$$


name: VRV
definition_checksum: 6b687e1bdf6651d98710cd14cee9b95c
format: sdf
definition:
VRV
  Mrv0541 02241214162D          

 23 25  0  0  0  0            999 V2000
   -0.6517    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -0.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -3.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    2.4131    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  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
  6 23  1  0  0  0  0
  7 12  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
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08705

> <SMILES>
OC1=C(C=C(Br)C=C1)C1=CC(C2=CC=CC=C2)=C(C#N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

> <INCHI_KEY>
InChIKey=SVSYJTYGPLVUOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7511985233117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.000390253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H11BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1077109436666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
367.196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.150450542854975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.870195217367507

> <JCHEM_PKA_STRONGEST_BASIC>
-5.391120723611485

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
92.76270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

$$$$


name: VRX
definition_checksum: faeb6c43cece41401b13653d79030792
format: sdf
definition:
VRX
  Mrv0541 02241214162D          

 27 29  0  0  0  0            999 V2000
   -1.0896    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    4.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    5.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041    2.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.5181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767   -0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.5324    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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08706

> <SMILES>
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C(O)=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1

> <INCHI_KEY>
InChIKey=RNEACARJKXYVND-MZLJFPOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6520326905556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.073655873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15FN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}-2-(4-fluorophenyl)acetic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0847382429999994

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
374.386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.57618118157642

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.881324384395477

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5911610734775633

> <JCHEM_POLAR_SURFACE_AREA>
91.89999999999999

> <JCHEM_REFRACTIVITY>
95.69830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-{[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino}(4-fluorophenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID

$$$$


name: VX1
definition_checksum: 9b7a258615229c091ed9097841b3967b
format: sdf
definition:
VX1
  Mrv0541 02241214162D          

 23 26  0  0  0  0            999 V2000
    2.5035    1.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    0.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8420    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.4428    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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08707

> <SMILES>
NC1=NC=CC(=N1)C1=CC2=C(ON=C2C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

> <INCHI_KEY>
InChIKey=AQVFETGXIRKVAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.656705935872964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.062138701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.843814855666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
322.748

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.536030117627806

> <JCHEM_PKA_STRONGEST_BASIC>
4.077811314186355

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
89.47160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

$$$$


name: VX2
definition_checksum: d6bf198d523555a25c61b547a461796b
format: sdf
definition:
VX2
  Mrv0541 02241214162D          

 26 29  0  0  0  0            999 V2000
   -3.2905    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.7333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    0.7548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.3687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.6055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  2  0  0  0  0
  9 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 11 18  2  0  0  0  0
 12  7  2  0  0  0  0
 13 21  1  0  0  0  0
 16  1  1  0  0  0  0
 17  1  1  0  0  0  0
 18  5  1  0  0  0  0
 19 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 25 26  1  0  0  0  0
 26  6  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08708

> <SMILES>
FC(F)(F)C1=CC=CC(=C1)C1=NN=C2C=CC(NC3CCCCC3)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)

> <INCHI_KEY>
InChIKey=XYYDXQCAYXOGQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01700744337459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.151430216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18F3N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.4616458806666675

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
361.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.448641825836514

> <JCHEM_PKA_STRONGEST_BASIC>
1.837638378088397

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
116.58659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine

$$$$


name: VX3
definition_checksum: e80039696c347756d3bad45abf987686
format: sdf
definition:
VX3
  Mrv0541 02241214162D          

 24 27  0  0  0  0            999 V2000
    2.6872    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6 24  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  2  0  0  0  0
 18  3  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 21  7  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08709

> <SMILES>
OC(=O)C1=CC=CC2=C1NC(=C2C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)

> <INCHI_KEY>
InChIKey=OLUDUXWVPIEHDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.387591526403675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
313.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyl-1H-indole-7-carboxylic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.944042564666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
313.3493

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.82924143247065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0963961318372295

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
94.55060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diphenyl-1H-indole-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-diphenyl-1H-indole-7-carboxylic acid

$$$$


name: VXR
definition_checksum: 7581bb01d0e3b072c0c8559e2b1385ed
format: sdf
definition:
VXR
  Mrv0541 02241214162D          

 29 32  0  0  0  0            999 V2000
   -0.5715    1.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.8929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -2.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -2.9509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2401   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -3.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -3.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -4.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -4.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -4.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -4.6009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 28  2  0  0  0  0
 15 14  1  1  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  6  0  0  0
 16 26  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08710

> <SMILES>
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C1=NN=NN1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1

> <INCHI_KEY>
InChIKey=BKZOQCGDCHOGOQ-MZLJFPOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64050040195883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.096122649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15FN6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.660184327666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
398.414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9374167085435836

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6298370045744689

> <JCHEM_POLAR_SURFACE_AREA>
109.06

> <JCHEM_REFRACTIVITY>
105.81390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE

$$$$


name: VXX
definition_checksum: 44b8231d9915fe43e768032d9cb62018
format: sdf
definition:
VXX
  Mrv0541 02241214162D          

 13 13  0  0  0  0            999 V2000
    2.0879   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08711

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

> <INCHI_KEY>
InChIKey=BVWTXUYLKBHMOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.0949126574804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.5154861926666663

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
182.1733

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99693700044588

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896925778812261

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
46.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
VANILLATE

$$$$


name: VZZ
definition_checksum: cc69a4fefa6ffb87d2041595eb28cb62
format: sdf
definition:
VZZ
  Mrv0541 02241214162D          

 17 16  0  0  0  0            999 V2000
   -4.3064    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -0.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825   -0.8938    0.0000 S   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08712

> <SMILES>
OC(=O)CCCCCCCCCCOC(S)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)

> <INCHI_KEY>
InChIKey=XSZQJZYGKSSUAF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.03239150870039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
262.123879882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-[(sulfanylcarbonyl)oxy]undecanoic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.0250976793333315

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
262.366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.956798311007666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.991153955017319

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.4271

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(sulfanylcarbonyl)oxy]undecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID

$$$$


name: W01
definition_checksum: 61ba36e9e0c9149613117590ae7e8947
format: sdf
definition:
W01
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6469    0.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -2.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08713

> <SMILES>
CN1N=NC(=N1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=RVZKQTQAFHEOKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82380322289853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.8057352946666683

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
327.3809

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6389304077784326

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
115.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL

$$$$


name: W02
definition_checksum: d140e369f1078dfb570ad7db60be1286
format: sdf
definition:
W02
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6471    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -1.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -1.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08714

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)N2N=NC(C)=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=DRCNRTRGWUYJBH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.838889126224345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.3837

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
327.3809

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.638912775392689

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
104.20630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-5-methyl-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL

$$$$


name: W03
definition_checksum: b25c80ffcdcc783e873f89c4d8144503
format: sdf
definition:
W03
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6636    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -1.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08715

> <SMILES>
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=SLPKYEWAKMNCPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68706084458252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.658161351666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
326.3896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6638094502832337

> <JCHEM_POLAR_SURFACE_AREA>
61.290000000000006

> <JCHEM_REFRACTIVITY>
92.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL

$$$$


name: W22
definition_checksum: 295a1099bf0ebdbe7d1f6974975642c4
format: sdf
definition:
W22
  Mrv0541 02241214162D          

 18 19  0  0  0  0            999 V2000
    1.5325    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.5628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8639   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -1.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.4974    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  6  0  0  0
  3 13  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 17  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08717

> <SMILES>
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=CLWDLBDPVUWYEW-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60003935734045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
234.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.24259640300000018

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
234.2512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.557550790316931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422799676947029

> <JCHEM_PKA_STRONGEST_BASIC>
1.3354633859361302

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
63.03590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

$$$$


name: W29
definition_checksum: 36c2d8988e42e430429c56eac9d0875f
format: sdf
definition:
W29
  Mrv0541 02241214162D          

 15 16  0  0  0  0            999 V2000
   -0.3280    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -1.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  2  0  0  0  0
 10  9  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08718

> <SMILES>
CCC1=C(SC=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3

> <INCHI_KEY>
InChIKey=VXLXQOMDQVQQLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.368305294073924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
220.055800318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-ethylthiophen-2-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.748478628666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
220.287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.417726472739684

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.994519028593428

> <JCHEM_PKA_STRONGEST_BASIC>
-6.31321932640567

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
61.6881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-ethylthiophen-2-yl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-ethylthiophen-2-yl)benzene-1,2-diol

$$$$


name: W33
definition_checksum: 451b938f731b7ff1707520cfaaadb0f9
format: sdf
definition:
W33
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -4.0682    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -1.2217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -0.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08719

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3

> <INCHI_KEY>
InChIKey=FCSKOFQQCWLGMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.421093977410784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.124070255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8616917093333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
348.824

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2897958647718113

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.8406

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$


name: W35
definition_checksum: 3e97cb02113bed420e3e3537e60e9f43
format: sdf
definition:
W35
  Mrv0541 02241214162D          

 23 25  0  0  0  0            999 V2000
   -4.2513    0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    1.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264    2.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  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>
DB08720

> <SMILES>
CC1=NOC(CCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

> <INCHI_KEY>
InChIKey=IWZDYGHUSXWPPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29201186452244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.2576470329999996

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
314.3789

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.991673489977852

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$


