# compounds

name: NNC
definition_checksum: 16babf9403190cb1667d26e39f36823d
format: sdf
definition:
NNC
  Mrv0541 02241213592D          

 24 26  0  0  0  0            999 V2000
    3.2894    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460    7.1505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    8.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    8.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    7.5630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329    8.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    8.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    8.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    8.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    8.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    9.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    8.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    8.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625    7.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    7.0155    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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08282

> <SMILES>
ClC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
InChIKey=BWRRXOIACQYNEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30234680423433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.033540689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.069735740666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
360.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.859025669531881

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8296284324808756

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
97.58279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate

$$$$


name: NND
definition_checksum: 9bd103e2a889cf7e11e868a048d89057
format: sdf
definition:
NND
  Mrv0541 02241213592D          

 24 24  0  0  0  0            999 V2000
    0.2211   -0.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -1.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9225   -1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.2002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3515    0.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083   -1.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  1  0  0  0
  4  5  1  1  0  0  0
  4 20  1  0  0  0  0
  4 22  1  6  0  0  0
 20  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08283

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
InChIKey=FTSCEGKYKXESFF-LXTVHRRPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57194856764433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
289.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.0440470939999997

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
289.4109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032479448915247

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902188679298558

> <JCHEM_PKA_STRONGEST_BASIC>
8.365624697325455

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
78.74770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL

$$$$


name: NNI
definition_checksum: 551830837e68528e614717031e9e0dce
format: sdf
definition:
NNI
  Mrv0541 02241213592D          

 24 26  0  0  0  0            999 V2000
    2.6046   33.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   33.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   34.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   34.9156    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   34.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   34.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   33.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   33.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   33.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   34.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   33.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770   33.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8914   33.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   33.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   33.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   32.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   33.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366   33.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   34.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366   35.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   35.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   34.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921   34.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790   35.0506    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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 24  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08284

> <SMILES>
IC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
InChIKey=CYYIBMGIJWXZEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.629795593278985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
451.969156402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13IN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.394635542666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
452.266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.875506362516928

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8048163202419794

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
106.14049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-iodophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate

$$$$


name: NNN
definition_checksum: 1c91c4e1c735bda1315b6a6074327e63
format: sdf
definition:
NNN
  Mrv0541 02241213592D          

 27 29  0  0  0  0            999 V2000
    2.1433   -2.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7143   -2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2493    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 27  1  6  0  0  0
  4  5  1  0  0  0  0
  3  6  1  6  0  0  0
  7  6  1  0  0  0  0
  7 18  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 18  1  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 26  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08285

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=SQUNOCMDMIQIQK-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38483569913318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.216809484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.493522936666668

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
354.4493

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.357349556432386

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.052850747075993

> <JCHEM_PKA_STRONGEST_BASIC>
4.62384525970478

> <JCHEM_POLAR_SURFACE_AREA>
87.37

> <JCHEM_REFRACTIVITY>
116.79310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-(benzylamino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

$$$$


name: NOA
definition_checksum: ad7d1a18cc8673edf8a6f4c9421f31fd
format: sdf
definition:
NOA
  Mrv0541 02241213592D          

 15 16  0  0  0  0            999 V2000
   -0.0733   -2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08286

> <SMILES>
OC(=O)COC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
InChIKey=GHRYSOFWKRRLMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.590784982451627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
202.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-1-yloxy)acetic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.2830346153333334

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
202.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.048630187880515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912887795541569

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthyloxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHYLOXYACETIC ACID

$$$$


name: NOQ
definition_checksum: 64e4b28c316281f657a0a207557941d5
format: sdf
definition:
NOQ
  Mrv0541 02241213592D          

 26 27  0  0  0  0            999 V2000
   -2.4725    1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7581    0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.9088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0998   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -0.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3853    0.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    0.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015    1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -0.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.2043    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
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 26  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08287

> <SMILES>
[H][C@@]1(CS(=O)(=O)C2=CC=C(OC)C=C2)CCCC[C@@]1([H])C(=O)NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1

> <INCHI_KEY>
InChIKey=QTGNVZPFJQOWFL-XJKSGUPXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31062925179154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.16132802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxybenzene)sulfonyl]methyl}cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.7648497353333326

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
354.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.958258634480046

> <JCHEM_PKA_STRONGEST_BASIC>
8.763409606537746

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
93.09539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxybenzenesulfonyl)methyl]cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE

$$$$


name: NOR
definition_checksum: 566f1612d86ae1e03d65fbecd7b0add4
format: sdf
definition:
NOR
  Mrv0541 02241213592D          

 19 19  0  0  0  0            999 V2000
   -0.1794   -0.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8939    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.4405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5351    1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7325    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 10  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08288

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=GSYSEQUYQXPNHH-NWDGAFQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.981342843873193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
243.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.834321027333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
243.3425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1441154288391

> <JCHEM_PKA_STRONGEST_BASIC>
8.93050114792474

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
66.0707

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CYCLOHEXYL-NORSTATINE

$$$$


name: NOX
definition_checksum: 0143c3fdcd49cb9aa0b2d62dd86b1a04
format: sdf
definition:
NOX
  Mrv0541 02241213592D          

 24 25  0  0  0  0            999 V2000
   -2.5671   -1.3398    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9544   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -1.7015    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198    0.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.3102    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  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
  5  6  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 15  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 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 24  2  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08289

> <SMILES>
OC(=O)CCCC(=O)NC1=CC=C(CC[N+]2([O-])CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

> <INCHI_KEY>
InChIKey=RKJXWOJUCCBWSC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49194688302289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.2340208195101572

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
334.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.18992213499542

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.274494321444833

> <JCHEM_PKA_STRONGEST_BASIC>
3.019515181416316

> <JCHEM_POLAR_SURFACE_AREA>
93.28

> <JCHEM_REFRACTIVITY>
93.89989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[4-(4-carboxybutanamido)phenyl]ethyl}piperidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE

$$$$


name: NP2
definition_checksum: 970fa9082a04606c3caf4f246c4bbfab
format: sdf
definition:
NP2
  Mrv0541 02241213592D          

 14 14  0  0  0  0            999 V2000
   -2.3896   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.3953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -1.8078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8975    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.6673    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  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08291

> <SMILES>
NCCCNC1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2

> <INCHI_KEY>
InChIKey=GVGDDEYVTBKACE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.279013483059124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
195.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-aminopropyl)-2-nitroaniline

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.298984063

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
195.2184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.353307420869353

> <JCHEM_PKA_STRONGEST_BASIC>
9.817559899236528

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
56.391700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-aminopropyl)-2-nitroaniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-AMINOPROPYL)-2-NITROBENZENAMINE

$$$$


name: NP4
definition_checksum: b336451f6f2fbc5e872e4a8541edc1d9
format: sdf
definition:
NP4
  Mrv0541 02241213592D          

 22 23  0  0  0  0            999 V2000
   -0.9247   -0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852    1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -0.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528    0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    1.5552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08292

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCC\C=C/CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-

> <INCHI_KEY>
InChIKey=AQKZYZQONWDDLS-IWQZZHSRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.327115773945486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.076451361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.034366592333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
324.756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.84638387623046

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025892060879208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304404623175842

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.12449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-13,15-dihydroxy-3,4,7,8,9,11-hexahydro-2-benzoxacyclotridecine-1,10-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

$$$$


name: NP5
definition_checksum: a73a34a8dca27fdad7db93463274b74d
format: sdf
definition:
NP5
  Mrv0541 02241213592D          

 22 23  0  0  0  0            999 V2000
   -1.1006    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.6115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -1.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  2  0  0  0  0
  2 17  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
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08293

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCC\C=C\CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+

> <INCHI_KEY>
InChIKey=AQKZYZQONWDDLS-HNQUOIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.639496754546528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
324.076451361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-13,15-dihydroxy-1,3,4,7,8,9,10,11-octahydro-2-benzoxacyclotridecine-1,10-dione

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.034366592333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
324.756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.84638387623046

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025892060879208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304404623175842

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
84.12449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-13,15-dihydroxy-3,4,7,8,9,11-hexahydro-2-benzoxacyclotridecine-1,10-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

$$$$


name: NPA
definition_checksum: 30bf9b2ca33af7c137f389c00e725028
format: sdf
definition:
NPA
  Mrv0541 02241214002D          

 14 14  0  0  0  0            999 V2000
    0.3880    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.6541    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.0666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.4166    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  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08294

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

> <INCHI_KEY>
InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10876579098297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
197.032422339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.2474129729999999

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
197.1449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.39897288137181

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8618011943035606

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688334647031785

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
46.6712

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-nitrophenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

$$$$


name: NPC
definition_checksum: 9dc99b6628e60736012057f30761fe77
format: sdf
definition:
NPC
  Mrv0541 02241214002D          

 22 22  0  0  0  0            999 V2000
   -2.3079    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.2896    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.1229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -0.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -1.1146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  3   4   1   5  -1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08295

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)/p-1

> <INCHI_KEY>
InChIKey=XAYGJFACOIKJCT-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.16705247823613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.108661286

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C14H17N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5569410046666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
309.2946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.392562586686221

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.479627945024058

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7521409657085791

> <JCHEM_POLAR_SURFACE_AREA>
135.28

> <JCHEM_REFRACTIVITY>
88.9682

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(4-hydroxy-3-nitrophenyl)acetamido]hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

$$$$


name: NPE
definition_checksum: d161a9cf1797e117e26511db3eef2d2c
format: sdf
definition:
NPE
  Mrv0541 02241214002D          

 20 20  0  0  0  0            999 V2000
   -2.4216   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.4951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8894   -2.3052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    0.3952    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0412   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.1748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0084    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.1449    0.0000 O   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  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  3   2   1   3  -1  13  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08296

> <SMILES>
OC(=O)CCCC[P@]([O-])(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

> <INCHI_KEY>
InChIKey=XVVZSEXTAACTPS-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.89762965158903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.042963287

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C11H13NO7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-(4-nitrophenyl (4-carboxybutyl)phosphonate)

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.386268910000001

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
302.1972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.863652046409887

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8118749515519643

> <JCHEM_POLAR_SURFACE_AREA>
132.48

> <JCHEM_REFRACTIVITY>
67.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(4-nitrophenyl 4-carboxybutylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

$$$$


name: NPF
definition_checksum: 122ac4ac46c13a8d3194776aa6c7d26a
format: sdf
definition:
NPF
  Mrv0541 02241214002D          

 25 26  0  0  0  0            999 V2000
   -1.1502   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.6335    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2936   -1.0460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4357    1.4290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1502    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2788    2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    1.4290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7077    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    2.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    2.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.8959    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 10  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 22  1  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 23  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 24  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 25  1  6  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08297

> <SMILES>
[H][C@]1(C)O[C@@]([H])(OC2=CC=CC=C2[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
InChIKey=SWRPIVXPHLYETN-BVWHHUJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06609669334037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
285.084851839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO7

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.38850655700000036

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
285.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268634569604135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213513141366098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003750763163

> <JCHEM_POLAR_SURFACE_AREA>
124.97000000000001

> <JCHEM_REFRACTIVITY>
65.96430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE

$$$$


name: NPS
definition_checksum: 7198e652fa3af3483161386237b37444
format: sdf
definition:
NPS
  Mrv0541 02241214002D          

 18 19  0  0  0  0            999 V2000
    5.1682   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -0.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -2.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8827   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8827   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -3.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -3.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -3.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406   -1.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
  3  1  1  0  0  0  0
  4 11  1  6  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  2  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10 13  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08298

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.644134774727988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
230.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.985785874666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
230.2592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190353313973411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411505428834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.8535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naproxen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

$$$$


name: NPV
definition_checksum: 568ef4fa3846c3ec9126c9e34c6d52a6
format: sdf
definition:
NPV
  Mrv0541 02241214002D          

 28 31  0  0  0  0            999 V2000
   -2.3750   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -2.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    3.2031    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9118    4.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    2.7906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
 11  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15 19  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  2  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08299

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=NC(C2=CC=CC(=C2)[N+]([O-])=O)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)

> <INCHI_KEY>
InChIKey=QTNUWEKKZHSUQO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.004375033330966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
371.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H13N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.26351940607024

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
371.3456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8412195327464578

> <JCHEM_PKA_STRONGEST_BASIC>
4.7348628365360526

> <JCHEM_POLAR_SURFACE_AREA>
108.89999999999998

> <JCHEM_REFRACTIVITY>
101.93169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid

$$$$


name: NPZ
definition_checksum: 14651e7879238ae366bab0822d8f935e
format: sdf
definition:
NPZ
  Mrv0541 02241214002D          

 21 24  0  0  0  0            999 V2000
   -0.2709    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    2.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    1.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 21  2  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08300

> <SMILES>
CN1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)

> <INCHI_KEY>
InChIKey=UOKGZPYGRJDACN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.747449451632015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.652019469333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
275.3079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.71169811612144

> <JCHEM_PKA_STRONGEST_BASIC>
6.613238934174053

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
94.13430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(naphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$


name: NR2
definition_checksum: 625538a396b03bd141fa21c4f991aaf4
format: sdf
definition:
NR2
  Mrv0541 02241214002D          

 24 25  0  0  0  0            999 V2000
   -3.5149   -0.3873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   -0.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    0.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    0.8502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  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 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  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 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08301

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)

> <INCHI_KEY>
InChIKey=HDCXQTPVTAIPNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69156517380726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.045311985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methylbenzene)sulfonyl]-3-(4-sulfamoylphenyl)urea

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.5950360279999998

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
369.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.375028693581292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6011030167085107

> <JCHEM_POLAR_SURFACE_AREA>
135.42999999999998

> <JCHEM_REFRACTIVITY>
90.11270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methylbenzenesulfonyl)-3-(4-sulfamoylphenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBENZENESULFONAMIDE

$$$$


name: NRO
definition_checksum: 8d69a60f23ceaeb78121149044b838c2
format: sdf
definition:
NRO
  Mrv0541 02241214002D          

 22 23  0  0  0  0            999 V2000
   -1.2716    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    2.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861    1.4494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8248   -0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -2.8875    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 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08302

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-

> <INCHI_KEY>
InChIKey=IRHZCQDCMUWUKV-RAXLEYEMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.017387104261424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.095022595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.451834484666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
301.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9465239946260287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3287801796739314

> <JCHEM_POLAR_SURFACE_AREA>
96.26

> <JCHEM_REFRACTIVITY>
81.65320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

$$$$


name: NS3
definition_checksum: 58cf4b636ba028bf9e35ceef272b73b2
format: sdf
definition:
NS3
  Mrv0541 02241214002D          

 29 32  0  0  0  0            999 V2000
   -3.0406    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5253    1.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.1590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -0.1590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453    0.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -0.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -1.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  8  1  0  0  0  0
  6 29  1  6  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08303

> <SMILES>
[H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
InChIKey=CUMKMTBOHBENJI-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71351955152329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
428.155196784

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N4O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.3993716453333327

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
428.569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.645976464296393

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.021674932376161

> <JCHEM_PKA_STRONGEST_BASIC>
5.968031206946945

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
110.31679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

$$$$


name: NS6
definition_checksum: a861aa0014c6e6ff9bfc0925239cbe01
format: sdf
definition:
NS6
  Mrv0541 02241214002D          

 28 31  0  0  0  0            999 V2000
   -3.6440   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.7487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4614   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    0.4888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.4888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    1.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
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  6 28  1  1  0  0  0
  7 14  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08304

> <SMILES>
[H][C@@]1(CC2=C(C=C(C=C2)S(=O)(=O)N2CCN(C)CC2)S(=O)(=O)N1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=QZBQVXXESPXFPZ-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.030908023091655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
413.144297747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4728253110000014

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
413.555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566160124250523

> <JCHEM_PKA_STRONGEST_BASIC>
5.907201617687718

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
105.23779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-cyclopentyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

$$$$


name: NS7
definition_checksum: 671d494f9e3b1e615cf6822230b3678e
format: sdf
definition:
NS7
  Mrv0541 02241214002D          

 29 32  0  0  0  0            999 V2000
   -3.7547    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.3151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5721    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -0.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.9224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -1.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1437   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6 29  1  6  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  2  0  0  0  0
 22 28  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 25  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08305

> <SMILES>
[H][C@@]1(CC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=KQAGZLQCEURCKJ-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21085331210924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
427.159947811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H29N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.9862467003333335

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
427.581

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842791483964309

> <JCHEM_PKA_STRONGEST_BASIC>
5.92063194597485

> <JCHEM_POLAR_SURFACE_AREA>
86.78999999999999

> <JCHEM_REFRACTIVITY>
110.27899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-cyclopentyl-6-methyl-7-(4-methylpiperazine-1-sulfonyl)-3,4-dihydro-2H-1$l^{6},2-benzothiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08305

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

$$$$


name: NST
definition_checksum: 5cb6bfbc660fbe7890a09608db022f9d
format: sdf
definition:
NST
  Mrv0541 02241214002D          

 21 22  0  0  0  0            999 V2000
    0.6480    0.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.9883    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.3117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -2.4062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    3.4008    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0665    3.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  CHG  2   8   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08306

> <SMILES>
OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=CC=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)

> <INCHI_KEY>
InChIKey=CITCNTPVKZFUAJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.16001034123188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.982377378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8N2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.971359570333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
328.321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.15463522919023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0618864746521472

> <JCHEM_POLAR_SURFACE_AREA>
129.29

> <JCHEM_REFRACTIVITY>
74.36099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: NTD
definition_checksum: 14c710844db420ae8481291098fb772b
format: sdf
definition:
NTD
  Mrv0541 02241214002D          

 23 24  0  0  0  0            999 V2000
   -1.2013   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.1815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.6104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -1.5791    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -1.9916    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  8  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08307

> <SMILES>
OC(C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F)=C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2

> <INCHI_KEY>
InChIKey=PMHVFNYNPNKNRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.894785413563373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.05110705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10F3NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.9396432919999995

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
329.2281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.132018972940866

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5524549012586215

> <JCHEM_POLAR_SURFACE_AREA>
100.19

> <JCHEM_REFRACTIVITY>
74.27769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE

$$$$


name: NTH
definition_checksum: 8ab5b15038610ee4ab0cd31f879faa27
format: sdf
definition:
NTH
  Mrv0541 02241214002D          

 32 35  0  0  0  0            999 V2000
   -0.2020    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    3.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.1798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4991    0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7540    1.5775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3079    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -0.7764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7962   -0.6049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2087   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8115   -2.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -2.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -0.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.2788    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 28  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 11 30  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  6  0  0  0
 18 32  1  1  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>
DB08308

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

> <INCHI_KEY>
InChIKey=IRQUJNVGEAJGSD-KIEDKLRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6296573550145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.331364335

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
374.4706

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.27888523684323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310468407739852

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726066847480065

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
99.99949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,2R,10R,11S,14R,15S)-15-methyl-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>
DB08308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER

$$$$


name: NU5
definition_checksum: 6664ebe3b290c2ec9f2fbcd173882239
format: sdf
definition:
NU5
  Mrv0541 02241214002D          

 34 37  0  0  0  0            999 V2000
    2.6154   -1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.8634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -2.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -2.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -0.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    3.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    1.0241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  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
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08309

> <SMILES>
OCCCNCCS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)

> <INCHI_KEY>
InChIKey=AMFGILNPFBVREA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97427346749714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
488.220574232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H32N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({2-[(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene)sulfonyl]ethyl}amino)propan-1-ol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.0317372095741217

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
488.603

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.139991580251635

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.007849386112548

> <JCHEM_PKA_STRONGEST_BASIC>
8.040911443796714

> <JCHEM_POLAR_SURFACE_AREA>
142.11999999999998

> <JCHEM_REFRACTIVITY>
129.92840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonyl)ethyl]amino}propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08309

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}PHENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL

$$$$


name: NVC
definition_checksum: 9df0fbe8d51b0b705648161529654fa0
format: sdf
definition:
NVC
  Mrv0541 02241214002D          

 28 30  0  0  0  0            999 V2000
   -0.5815    0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5815   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -3.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -3.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7407    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    1.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -0.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.9409    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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  3 27  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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 18  1  6  0  0  0
 14 28  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08310

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(=O)N1CCC[C@@]1([H])C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

> <INCHI_KEY>
InChIKey=QDDZLTVSNABZIK-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.865688882230415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.184506303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-2-butyl-3-oxopropyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.1356180523333337

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
359.4195

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394690504501618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37353479316870375

> <JCHEM_POLAR_SURFACE_AREA>
86.88000000000001

> <JCHEM_REFRACTIVITY>
95.30480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-3-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-2-butyl-3-oxopropyl]-N-hydroxyformamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

$$$$


name: NW1
definition_checksum: bd7a56f14f68d9d65896cee44ea6ced7
format: sdf
definition:
NW1
  Mrv0541 02241214002D          

 18 19  0  0  0  0            999 V2000
   -1.0655    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089   -0.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08312

> <SMILES>
NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)

> <INCHI_KEY>
InChIKey=DGWXOLHKVGDQLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.116536450305492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
251.138224813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.9439046963333335

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
251.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.836111494553705

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.253906936919027

> <JCHEM_PKA_STRONGEST_BASIC>
5.107037944396791

> <JCHEM_POLAR_SURFACE_AREA>
116.48

> <JCHEM_REFRACTIVITY>
70.4777

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE

$$$$


name: NZO
definition_checksum: 765e7babcfd568427251846a4ffc1705
format: sdf
definition:
NZO
  Mrv0541 02241214002D          

 21 23  0  0  0  0            999 V2000
   -1.9576   -1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -0.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    0.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.6354    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
  4  3  1  0  0  0  0
  5  2  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
  9 14  1  0  0  0  0
 10  6  2  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08313

> <SMILES>
COC(=O)NC1=NC2=CC=C(C=C2N1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

> <INCHI_KEY>
InChIKey=KYRVNWMVYQXFEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.92973411142622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{6-[(thiophen-2-yl)carbonyl]-1H-1,3-benzodiazol-2-yl}carbamate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.1729899176666665

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
301.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922287380085297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.340342016999017

> <JCHEM_PKA_STRONGEST_BASIC>
3.900582455845347

> <JCHEM_POLAR_SURFACE_AREA>
84.07999999999998

> <JCHEM_REFRACTIVITY>
78.39380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nocodazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
nocodazole

$$$$


name: OA1
definition_checksum: 54cd16fc6eebbbc91a2d65af1991c0ff
format: sdf
definition:
OA1
  Mrv0541 02241214002D          

 15 16  0  0  0  0            999 V2000
   -0.0345    2.6028    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -2.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.1821    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  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08314

> <SMILES>
NC1=NC=C(O1)C(=O)C1=CC(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)

> <INCHI_KEY>
InChIKey=YDCMMVTWXORJGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09955247885057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
265.969090125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.9185680379999996

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
267.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.582294688991315

> <JCHEM_PKA_STRONGEST_BASIC>
1.317251276508373

> <JCHEM_POLAR_SURFACE_AREA>
69.12

> <JCHEM_REFRACTIVITY>
59.0169

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3-bromophenyl)carbonyl]-1,3-oxazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE

$$$$


name: OA2
definition_checksum: 92cfddf2424cccbe51a0247643f615bd
format: sdf
definition:
OA2
  Mrv0541 02241214002D          

 23 25  0  0  0  0            999 V2000
   -1.3725    0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -2.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -0.3580    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  9  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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08315

> <SMILES>
NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)

> <INCHI_KEY>
InChIKey=KIJXWOGFYAWTNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.532796960070456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
307.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.437401035666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
307.3465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.59788474380808

> <JCHEM_PKA_STRONGEST_BASIC>
1.222995629446486

> <JCHEM_POLAR_SURFACE_AREA>
72.36

> <JCHEM_REFRACTIVITY>
88.91560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE

$$$$


name: OA3
definition_checksum: bdf3da23fdae470d0c50f873d45a30c7
format: sdf
definition:
OA3
  Mrv0541 02241214002D          

 14 15  0  0  0  0            999 V2000
    0.2839   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    0.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   -1.6553    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 13  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  7  1  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
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08316

> <SMILES>
CC1(C)CC(=O)C2=C(N)N=CN=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=DYPFWRCGECJCBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02646909425535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
191.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.2341280623333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
191.2297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.653797904368826

> <JCHEM_PKA_STRONGEST_BASIC>
3.8714585810001334

> <JCHEM_POLAR_SURFACE_AREA>
68.87

> <JCHEM_REFRACTIVITY>
54.6048

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one

$$$$


name: OA4
definition_checksum: 93be9e33276dd8d7ce6ae52b34c17be1
format: sdf
definition:
OA4
  Mrv0541 02241214002D          

 19 21  0  0  0  0            999 V2000
   -1.0523   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -0.3401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668    0.8974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -1.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.8974    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  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 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
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 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>
DB08317

> <SMILES>
CC1=C(C=CC2=NC(N)=NC(N)=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=HUCOXWPHDFINIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.585214565860674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
250.121846468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-phenylquinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.201100933666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
250.2985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.00700285740835

> <JCHEM_PKA_STRONGEST_BASIC>
7.538650581877567

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
78.63820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-6-phenylquinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyl-6-phenylquinazoline-2,4-diamine

$$$$


name: OA5
definition_checksum: bd0eb95615cc55a161fc2fcaca5db103
format: sdf
definition:
OA5
  Mrv0541 02241214012D          

 18 19  0  0  0  0            999 V2000
   -3.9315   -0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    2.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    1.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08318

> <SMILES>
NC1=NC(OCCOC2=CC=CC=C2)=NC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N5O2/c12-9-14-10(13)16-11(15-9)18-7-6-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=LRQXUZUFSOQMGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.301485262758163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.106924685

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.7206165163333333

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
247.2532

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.506548525328935

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.207356782529285

> <JCHEM_PKA_STRONGEST_BASIC>
5.2974826351626625

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
68.77580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine

$$$$


name: OBP
definition_checksum: 967a03cd116562d6895f9e219c238b52
format: sdf
definition:
OBP
  Mrv0541 02241214012D          

 16 17  0  0  0  0            999 V2000
    1.1816    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.4390    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9618   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08319

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1[S@@](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)

> <INCHI_KEY>
InChIKey=HPKSNFTYZHYEKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.075356776579643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
234.035064876

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-2-(2-hydroxyphenyl)benzene-1-sulfinic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.2800303546666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
234.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.68474531350573

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.883590073154485

> <JCHEM_PKA_STRONGEST_BASIC>
-5.59459783680984

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.32120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-2-(2-hydroxyphenyl)benzenesulfinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID

$$$$


name: ODE
definition_checksum: defae21c66dbb3702f9c4802b418dec0
format: sdf
definition:
ODE
  Mrv0541 02241214012D          

 35 38  0  0  0  0            999 V2000
   -1.1673    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    1.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2435    1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.5841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5001    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6845   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0891   -0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -0.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.2549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  1  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 12  1  1  0  0  0
 11 33  1  6  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 23  1  0  0  0  0
 17 34  1  6  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  6  0  0  0
 24 25  1  0  0  0  0
 25 31  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08320

> <SMILES>
[H][C@]12O[C@]([H])(C(=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)[C@]([H])(C(=O)OCC)[C@]2([H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+

> <INCHI_KEY>
InChIKey=NHKDFDHHMHBFLG-COPRSSIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.434164255867344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.152203122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diethyl (1S,2R,3S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.192946251666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
424.4432

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.604633870014508

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.002333466698735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240732911979089

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
112.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diethyl (1S,2R,3S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE

$$$$


name: OEV
definition_checksum: de272c621905bce0ffc88ffd40fd142f
format: sdf
definition:
OEV
  Mrv0541 02241214012D          

 24 24  0  0  0  0            999 V2000
   -2.2001    0.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4855    0.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4855   -1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9146   -1.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3436   -1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 21  1  6  0  0  0
  2 13  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  6  0  0  0
  3 22  1  1  0  0  0
  5  3  1  0  0  0  0
  5 23  1  6  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  7  8  1  6  0  0  0
  9 12  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  1  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08321

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=UPZUHYMBTUUPML-KBXIAJHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41597247791303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
287.209658421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H29NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.3963382919999996

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
287.3951

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.902593492144739

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.830467917290129

> <JCHEM_PKA_STRONGEST_BASIC>
8.465573298813164

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
78.935

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

$$$$


name: OFF
definition_checksum: d2962495df64bf4d2b59983f5ffc7edb
format: sdf
definition:
OFF
  Mrv0541 02241214012D          

 35 36  0  0  0  0            999 V2000
   -3.0567   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    1.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2433    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8933    0.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    5.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  6  0  0  0
 18 35  1  6  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08322

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1

> <INCHI_KEY>
InChIKey=VJLMRHSHSNLOGC-NOPZTHQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.301999693231565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
456.10564686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20O10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2,3-bis({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})pentanedioic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.716674422666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
456.3989

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.916771881894967

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1702377895447977

> <JCHEM_PKA_STRONGEST_BASIC>
-5.95473212943437

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
113.9349

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2,3-bis({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID

$$$$


name: OHM
definition_checksum: 136352cf07ece75e30ced26476fadb06
format: sdf
definition:
OHM
  Mrv0541 02241214012D          

 22 22  0  0  0  0            999 V2000
   -4.1218    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    2.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9200    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    3.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    4.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08323

> <SMILES>
[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=VEYZCVBECUYIJZ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.610785857907565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
296.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.222866052

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
296.4051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.976984075516416

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.313383506173942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7327816472233413

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
81.53689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE

$$$$


name: OHN
definition_checksum: 0d4cb3001d572785f8fe8cc76113bf47
format: sdf
definition:
OHN
  Mrv0541 02241214012D          

 22 22  0  0  0  0            999 V2000
   -6.5581   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -3.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4837   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -4.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08324

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=PHSRRHGYXQCRPU-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12098628302368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
297.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H27NO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.952026656

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
297.3899

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.298764163736983

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.310716116729928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910333054413034

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
79.58709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE

$$$$


name: OLP
definition_checksum: b4837ff26500f333ecdd69960bafd057
format: sdf
definition:
OLP
  Mrv0541 02241214012D          

 24 26  0  0  0  0            999 V2000
    0.7222    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    3.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -1.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -1.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -0.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08325

> <SMILES>
CC(C)N1C=NC2=C1NC(NCCO)=N\C2=N/C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

> <INCHI_KEY>
InChIKey=XZEFMZCNXDQXOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.97760120302408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.130886967

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19ClN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-(propan-2-yl)-6,9-dihydro-3H-purin-2-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.138013422666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
346.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.745563117649997

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.324017759954684

> <JCHEM_PKA_STRONGEST_BASIC>
6.107476826941123

> <JCHEM_POLAR_SURFACE_AREA>
86.83

> <JCHEM_REFRACTIVITY>
96.47279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6Z)-6-[(3-chlorophenyl)imino]-9-isopropyl-3H-purin-2-yl]amino}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE

$$$$


name: OLU
definition_checksum: 4e83b450efed09276008bfeee80c7d8d
format: sdf
definition:
OLU
  Mrv0541 02241214012D          

 16 18  0  0  0  0            999 V2000
   -3.0500    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.5725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    0.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9200    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  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
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08326

> <SMILES>
OC1=CC2=C(C=C1)N=C(S2)C1=NC(=O)CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2

> <INCHI_KEY>
InChIKey=JJVOROULKOMTKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.275175556946852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
249.987068826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.684719428

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
250.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.511237382881337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215717479125336

> <JCHEM_PKA_STRONGEST_BASIC>
1.0003389079575788

> <JCHEM_POLAR_SURFACE_AREA>
62.55

> <JCHEM_REFRACTIVITY>
61.9193

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-hydroxy-1,3-benzothiazol-2-yl)-5H-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE

$$$$


name: OMD
definition_checksum: 08a2316114b088e7907a09b9a9a41bf4
format: sdf
definition:
OMD
  Mrv0541 02241214012D          

 12 12  0  0  0  0            999 V2000
    1.5156    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08327

> <SMILES>
OC(=O)CC1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
InChIKey=IGMNYECMUMZDDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.600323690513775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
168.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
168.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566007893833087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5738042143024793

> <JCHEM_PKA_STRONGEST_BASIC>
-5.895788377591718

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homogentisic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID

$$$$


name: OPI
definition_checksum: be7c55469cd2cf027555a9ff78b9b2b8
format: sdf
definition:
OPI
  Mrv0541 02241214012D          

 25 24  0  0  0  0            999 V2000
   -6.3547    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9258    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    0.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0755    1.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.7395    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08328

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCO)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=BUEKNBNKVUKNIB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01945330034475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
346.210386702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.3880818289999997

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
346.4192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.182727352149833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.684939231173654

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5177959139465633

> <JCHEM_POLAR_SURFACE_AREA>
124.96000000000001

> <JCHEM_REFRACTIVITY>
87.3762

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

$$$$


name: OSP
definition_checksum: 9576a19a3097ee5b0c59394f7116c562
format: sdf
definition:
OSP
  Mrv0541 02241214012D          

 18 19  0  0  0  0            999 V2000
    1.0524    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.2055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    1.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  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
 15 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08329

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1CCCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)

> <INCHI_KEY>
InChIKey=HMHVCUVYZFYAJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.098602774535323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.2659214819999998

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
290.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.54865541075375

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
67.46060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulthiame

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SULTHIAME

$$$$


name: OST
definition_checksum: 0917eea7259de6806cfe86a92f6d921f
format: sdf
definition:
OST
  Mrv0541 02241214012D          

 22 23  0  0  0  0            999 V2000
   -0.3853    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08330

> <SMILES>
CO\C=C(\C(=O)OC)C1=C(\C=C\C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+

> <INCHI_KEY>
InChIKey=VEJCBCPEURAYAS-MEAXDALNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43277108489552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.442518431

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
294.3444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772567084457045

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
88.69630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE

$$$$


name: OWL
definition_checksum: 5c30a3d48c233a901539227bf522a1d7
format: sdf
definition:
OWL
  Mrv0541 02241214012D          

 25 28  0  0  0  0            999 V2000
   -1.2541    2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -0.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -3.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -3.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    4.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    2.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -2.1114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    4.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661    3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  4  1  2  0  0  0  0
  4  5  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  7  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 16  2  0  0  0  0
 15 14  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  2  0  0  0  0
 19 25  1  0  0  0  0
 20  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 22 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08331

> <SMILES>
N(C1=NC=CN1)C1=CC=C(NC2=CC=C(NC3=NC=CN3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)

> <INCHI_KEY>
InChIKey=JHMXUERQMCJRHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.040836012894545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
331.154543579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-N-(1H-imidazol-2-yl)-4-N-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.424583106

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
331.3745

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.48746121376005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88540343176756

> <JCHEM_PKA_STRONGEST_BASIC>
7.9003384551246665

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
96.3728

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-N-(1H-imidazol-2-yl)-4-N-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

$$$$


name: OX1
definition_checksum: e1252dcca6c1e0c215d1b8776180da0b
format: sdf
definition:
OX1
  Mrv0541 02241214012D          

 22 25  0  0  0  0            999 V2000
    1.4506   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2221    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0917   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -2.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08332

> <SMILES>
C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+

> <INCHI_KEY>
InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.860887474528017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
296.104859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.3102174296666664

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
296.3172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.117313863972055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9188379768206225

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
80.2374

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE

$$$$


name: OX3
definition_checksum: 7fc5bc846d394c510180d74eb4ff50a2
format: sdf
definition:
OX3
  Mrv0541 02241214012D          

 18 19  0  0  0  0            999 V2000
   -0.8422    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    3.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08333

> <SMILES>
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+

> <INCHI_KEY>
InChIKey=YWZBYSBZDQWXGQ-XNTDXEJSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.73593028842676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
247.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.648057805333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
247.2897

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.998280758818252

> <JCHEM_PKA_STRONGEST_BASIC>
2.2588114803031614

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
68.79830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

$$$$


name: OX4
definition_checksum: 9ab28d01b0c0fb84e196ddcba3f54795
format: sdf
definition:
OX4
  Mrv0541 02241214012D          

 19 20  0  0  0  0            999 V2000
   -0.8227    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.2121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08334

> <SMILES>
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+

> <INCHI_KEY>
InChIKey=NPVNUGQNVVMJJP-CXUHLZMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83172563761285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
265.111421588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16FNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.7907597416666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
265.2801

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9661623263182895

> <JCHEM_PKA_STRONGEST_BASIC>
1.5653218722495925

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
69.0147

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

$$$$


name: OX5
definition_checksum: a2339071ed5d0c20002b19186122c45f
format: sdf
definition:
OX5
  Mrv0541 02241214012D          

 17 17  0  0  0  0            999 V2000
   -4.9624    3.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    0.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08335

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+

> <INCHI_KEY>
InChIKey=IRHAIEVALGHVLW-NTEUORMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77957428579389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.266726316000001

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
235.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.998320450210723

> <JCHEM_PKA_STRONGEST_BASIC>
2.3198958550415174

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
65.8477

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

$$$$


name: OX6
definition_checksum: 7ca4c4e9e8968d3bae0f0b4d90414f4a
format: sdf
definition:
OX6
  Mrv0541 02241214012D          

 18 18  0  0  0  0            999 V2000
    1.8355    2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456    0.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5580    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  1  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 17  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>
DB08336

> <SMILES>
[H][C@@](NC(=O)OC(C)(C)C)(C(C)C)C1=NN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=PARUDDGQWSBIIO-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.25351424363608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
241.142641489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1019772786666655

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
241.2869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.905789789217245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4344673569345487

> <JCHEM_POLAR_SURFACE_AREA>
77.25

> <JCHEM_REFRACTIVITY>
63.146499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE

$$$$


name: OX7
definition_checksum: 0fb1d1f37628fc9f62e211fb38f52e28
format: sdf
definition:
OX7
  Mrv0541 02241214012D          

 18 18  0  0  0  0            999 V2000
   -3.3904   -0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3702    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -0.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -1.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  1  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 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08337

> <SMILES>
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C1=NN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=PARUDDGQWSBIIO-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34850062261312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
241.142641489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1019772786666655

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
241.2869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.905789789217245

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4344673569345487

> <JCHEM_POLAR_SURFACE_AREA>
77.25

> <JCHEM_REFRACTIVITY>
63.146499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE

$$$$


name: P04
definition_checksum: 8ec9d21a8c3407afe738cf8bd5503e28
format: sdf
definition:
P04
  Mrv0541 02241214012D          

 27 31  0  0  0  0            999 V2000
   -0.7082   -0.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    1.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -0.8292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  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
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  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
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08338

> <SMILES>
O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)

> <INCHI_KEY>
InChIKey=HIJNSOUPEZHEMC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.730107315509464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
363.180758329

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.140267811666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
363.4163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.51012652478314

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674830565293883

> <JCHEM_PKA_STRONGEST_BASIC>
3.400675502743478

> <JCHEM_POLAR_SURFACE_AREA>
96.24000000000001

> <JCHEM_REFRACTIVITY>
115.58809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1^{3,7}.0^{17,21}]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

$$$$


name: P16
definition_checksum: 16386d22279969e6d0c2c57c0b32344f
format: sdf
definition:
P16
  Mrv0541 02241214012D          

 29 32  0  0  0  0            999 V2000
   -0.8626   -3.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -0.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -0.0466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    2.8409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    0.3659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 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  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08339

> <SMILES>
CN1C(=O)C(=CC2=CN=C(NC3=CC(CO)=CC=C3)N=C12)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)

> <INCHI_KEY>
InChIKey=ZIQFYVPVJZEOFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.042571280128925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
426.06503119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16Cl2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.359694758333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
427.283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.207550717795275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.117382575792874

> <JCHEM_PKA_STRONGEST_BASIC>
1.5124332085225056

> <JCHEM_POLAR_SURFACE_AREA>
78.35

> <JCHEM_REFRACTIVITY>
114.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

$$$$


name: P19
definition_checksum: b567eb9a1bbd8de0388fe5581881dd69
format: sdf
definition:
P19
  Mrv0541 02241214012D          

 23 26  0  0  0  0            999 V2000
   -1.3527   -0.5443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    0.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 17  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08340

> <SMILES>
N(C1=CC=CC=C1)C1=NC2=CC=NN2C(NC2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)

> <INCHI_KEY>
InChIKey=LLYYAUZAGCZEKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20212081112106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.127994478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N,4-N-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.209340557

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
302.3333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.106076285999826

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991045408007226

> <JCHEM_PKA_STRONGEST_BASIC>
2.36547756007219

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
99.33940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N,4-N-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE

$$$$


name: P1E
definition_checksum: 340bfbc38258ecdd746e56d12fc4c2fc
format: sdf
definition:
P1E
  Mrv0541 02241214012D          

 33 35  0  0  0  0            999 V2000
    0.3715    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -2.2507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.4257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.4257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.4257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1045   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2240   -1.6557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0860    1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    3.5243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1024    4.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    3.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    4.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -1.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08341

> <SMILES>
[H][C@]1(CCC[C@@]1([H])N(C)C)NC1=NC(NC2=CC=C(C=C2)S(=O)(=O)NC)=NC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=CAUFYHKGKDJMQG-HZPDHXFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94453481230671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
458.171179379

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25F3N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7725917352537497

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
458.501

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.779235336924916

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.65638350795245

> <JCHEM_PKA_STRONGEST_BASIC>
9.289931766379002

> <JCHEM_POLAR_SURFACE_AREA>
99.25

> <JCHEM_REFRACTIVITY>
114.1916

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl)amino]-N-methylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

$$$$


name: P1L
definition_checksum: 0a2538d4aa0ec443e071b73ce869d381
format: sdf
definition:
P1L
  Mrv0541 02241214022D          

 25 24  0  0  0  0            999 V2000
    9.5711   -2.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -3.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -2.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4276   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.6269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08342

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=FRAMWPHPFIXRCP-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19691645161299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
359.249414745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H37NO3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.531159060584877

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MASS>
359.567

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0497304449112086

> <JCHEM_PKA_STRONGEST_BASIC>
8.284714276915103

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
102.13129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-PALMITOYL-L-CYSTEINE

$$$$


name: P21
definition_checksum: 3775e282f65cd2437aaa8d7a5e9aded5
format: sdf
definition:
P21
  Mrv0541 02241214022D          

 30 32  0  0  0  0            999 V2000
    2.9864    3.2493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    2.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    0.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5860   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -0.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -4.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803    0.0699    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  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 21 26  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
 25 26  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>
DB08344

> <SMILES>
[H][C@@]1(CCCN(CCC2=CC=CC=C2)C1)N(CCCOC)C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1

> <INCHI_KEY>
InChIKey=OOUGHDJEJNMXSV-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.71093256348303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
414.207405953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.385610530000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
414.968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.496276438706095

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
120.2414

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

$$$$


name: P29
definition_checksum: b3a403b4f780ceda3ef99e3eae6bc53a
format: sdf
definition:
P29
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.4831    0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    0.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -2.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -2.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08345

> <SMILES>
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)

> <INCHI_KEY>
InChIKey=IWUUKHQIKFHWIW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42857326619075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
345.145041525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6842530543333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
345.3613

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.505631622337663

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.850004390830037

> <JCHEM_PKA_STRONGEST_BASIC>
7.294912431131742

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
109.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-(3H-imidazol-4-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$


name: P2N
definition_checksum: b18bb5b3bbf3654a658581d5b5a2237d
format: sdf
definition:
P2N
  Mrv0541 02241214022D          

 23 24  0  0  0  0            999 V2000
   -0.7735   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -0.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    1.5686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    1.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  2  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
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  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 23  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08346

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCCC\C=C\CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+

> <INCHI_KEY>
InChIKey=YUZYDHRGGDTZLG-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2236477420752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.092101425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-14,16-dihydroxy-3,4,7,8,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,11-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.478935257333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
338.783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.846384380758314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025892073751573

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304404623022418

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
88.72549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-14,16-dihydroxy-4,7,8,9,10,12-hexahydro-3H-2-benzoxacyclotetradecine-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE

$$$$


name: 46937143
definition_checksum: 9dc45790e004a3991f22d3555eeb4371
format: sdf
definition:
46937143
  Mrv0541 02241214022D          

 21 22  0  0  1  0            999 V2000
    4.5080   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -2.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  8  2  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  3  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08347

> <SMILES>
CC(C)(C)NC[C@H](O)COC1=CC=CC2=C1CC(=N2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
InChIKey=CQEFAUFOQSCRMZ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.114827107400174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.0790017641374514

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
287.3568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.08895630412026

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.542413646550129

> <JCHEM_PKA_STRONGEST_BASIC>
9.752318605761293

> <JCHEM_POLAR_SURFACE_AREA>
77.64

> <JCHEM_REFRACTIVITY>
83.33420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile

$$$$


name: 4858
definition_checksum: 4a515ffaa86facebdf9de4a8ab8b7797
format: sdf
definition:
4858
  Mrv0541 02241214022D          

 22 24  0  0  0  0            999 V2000
    8.4961   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -1.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08348

> <SMILES>
CN(C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)

> <INCHI_KEY>
InChIKey=UYJZZVDLGDDTCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.104360701485646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.868319023333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
295.3358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.947861409510253

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.072413321482859

> <JCHEM_PKA_STRONGEST_BASIC>
7.158392817154644

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.96170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE

$$$$


name: 42647297
definition_checksum: 2b3c73abafb869b43bcb88a75b42becb
format: sdf
definition:
42647297
  Mrv0541 02241214022D          

 33 37  0  0  0  0            999 V2000
    9.8717    0.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2823    3.5504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -1.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7620   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3330   -3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08349

> <SMILES>
CN1C2=C(C=NN2C2=C(F)C=C(F)C=C2)C(NC2=C(C)C=CC(=C2)C(=O)NC2CC2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)

> <INCHI_KEY>
InChIKey=WMEYCLAVMZKZCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74999592881048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.166331351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21F2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.6557790826666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
449.4526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.298744473479143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37840020965352

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5469177156492181

> <JCHEM_POLAR_SURFACE_AREA>
79.26

> <JCHEM_REFRACTIVITY>
122.55319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

$$$$


name: 16750094
definition_checksum: db86d8e5707cb181e8536814dd639469
format: sdf
definition:
16750094
  Mrv0541 02241214022D          

 28 31  0  0  0  0            999 V2000
    8.3322   -0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
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  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  6 25  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  2  0  0  0  0
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 12 14  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08350

> <SMILES>
COC1=CC=CC=C1C1=CNC2=C1C=C(C=N2)C1=CC(=CN=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

> <INCHI_KEY>
InChIKey=GYQRHHQPEMOLKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.154041905360046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
372.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.438896894

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
372.4198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.583816975497736

> <JCHEM_PKA_STRONGEST_BASIC>
3.835445337838617

> <JCHEM_POLAR_SURFACE_AREA>
71.11000000000001

> <JCHEM_REFRACTIVITY>
108.39069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(2-methoxyphenyl)-7H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylpyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE

$$$$


name: P40
definition_checksum: 44ca2c12189def444381997ebcbee05c
format: sdf
definition:
P40
  Mrv0541 02241214022D          

 32 36  0  0  0  0            999 V2000
    2.4079    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    2.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    4.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -3.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 32  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 27  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08351

> <SMILES>
CC1=CC=C(C=C1C1=CC2=C(C=C1)N=C(NCCN1CCOCC1)N=C2)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)

> <INCHI_KEY>
InChIKey=MNEXDVSJIUQQRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81894477469898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.232125197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H29N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.077298406333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
431.5301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.702157282682922

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.099109975388117

> <JCHEM_PKA_STRONGEST_BASIC>
6.408967273487065

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
127.39759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

$$$$


name: P41
definition_checksum: 1395c23545e1cbde41ca3f72c0a7eaeb
format: sdf
definition:
P41
  Mrv0541 02241214022D          

 25 28  0  0  0  0            999 V2000
   -1.0768   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5503    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -1.0212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08352

> <SMILES>
CC(C)NC1=NC2=C(S1)C=C(C=C2)C1=C(N=CO1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=FQYJTHIYAQQJAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.91303400071834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
353.099811044

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.728778371333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
353.413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.337508870526722

> <JCHEM_PKA_STRONGEST_BASIC>
2.9928314320830838

> <JCHEM_POLAR_SURFACE_AREA>
50.95

> <JCHEM_REFRACTIVITY>
96.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-isopropyl-1,3-benzothiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine

$$$$


name: P44
definition_checksum: 9eb3378aedb57573552c1826dbd649ef
format: sdf
definition:
P44
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.6674   -0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  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
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08353

> <SMILES>
N#CC1=C2N=C(NCC3CCCCC3)N=C(NC3=CC=CC=C3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)

> <INCHI_KEY>
InChIKey=NCVMTHVSAJMOPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.825935007397504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
347.185843707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.2125723656666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
347.4169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.011191478723063

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029779812028341

> <JCHEM_PKA_STRONGEST_BASIC>
1.7325926104549896

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
112.51360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$


name: P45
definition_checksum: fcf47e845a8607af1e49311b18b1f7e9
format: sdf
definition:
P45
  Mrv0541 02241214022D          

 27 30  0  0  0  0            999 V2000
   -2.2011   -0.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    1.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    2.5037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 23 24  2  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08354

> <SMILES>
ClC1=CC=C(CNC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

> <INCHI_KEY>
InChIKey=QCVULERVJOYHCP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.942935890245316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.09992119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14ClN7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.426806891

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
375.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.99531833420437

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.260445124924043

> <JCHEM_PKA_STRONGEST_BASIC>
1.683351207548424

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
116.186

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$


name: P49
definition_checksum: 185033713c604a8f377659cf2a4ed169
format: sdf
definition:
P49
  Mrv0541 02241214022D          

 24 27  0  0  0  0            999 V2000
    0.4699    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100   -0.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.4852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -0.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08355

> <SMILES>
CN1N=C(C(O)=O)C2=C1C1=NC(NC3=CC=CC=C3)=NC=C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)

> <INCHI_KEY>
InChIKey=ZOBRPBVIEUWYJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.922057887896315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
321.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.8520590442990574

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
321.3333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.747777966085625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1878987776668977

> <JCHEM_PKA_STRONGEST_BASIC>
2.1847534797471666

> <JCHEM_POLAR_SURFACE_AREA>
92.93

> <JCHEM_REFRACTIVITY>
99.86399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-8-(phenylamino)-4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

$$$$


name: P4A
definition_checksum: f35696b6d9cb4b85d13f347337ed6b45
format: sdf
definition:
P4A
  Mrv0541 02241214022D          

 22 24  0  0  0  0            999 V2000
    0.4339    2.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -1.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08356

> <SMILES>
COC1=CC=C(C=C1)C1=C(C)NN=C1C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

> <INCHI_KEY>
InChIKey=GSBFARPNIZUMHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07415530404053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3924902716666665

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
296.3205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.851019735890388

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.415368275998777

> <JCHEM_PKA_STRONGEST_BASIC>
2.0582651530201863

> <JCHEM_POLAR_SURFACE_AREA>
78.37

> <JCHEM_REFRACTIVITY>
85.22050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

$$$$


name: P4G
definition_checksum: 119e6509cbf4bb681b970c1d700c6835
format: sdf
definition:
P4G
  Mrv0541 02241214022D          

 11 10  0  0  0  0            999 V2000
   -3.5722    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.2913    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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08357

> <SMILES>
CCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=RRQYJINTUHWNHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.75237569080567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethoxy-2-(2-ethoxyethoxy)ethane

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.7442143276666656

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
162.2267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.665589941736544

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
44.596700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxy-2-(2-ethoxyethoxy)ethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE

$$$$


name: P4O
definition_checksum: 8fec5647d265e8520bbcab0e754236cd
format: sdf
definition:
P4O
  Mrv0541 02241214022D          

 26 30  0  0  0  0            999 V2000
   -3.1596    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08358

> <SMILES>
O=C1NCCC2=C1C=C(N2)C1=CC(=NC=C1)C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

> <INCHI_KEY>
InChIKey=OWFLADWRSCINST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.691261503678746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.3989188543333326

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
340.3779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.769165752257923

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.952985149269992

> <JCHEM_PKA_STRONGEST_BASIC>
4.27123527307966

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
99.63169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

$$$$


name: P4T
definition_checksum: 84cb17be108b8dd5b18f6e66f806d986
format: sdf
definition:
P4T
  Mrv0541 02241214022D          

 16 17  0  0  0  0            999 V2000
   22.1191   37.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8642   36.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3491   36.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4517   38.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7842   37.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9996   37.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4517   39.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1696   36.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5051   37.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   37.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8105   36.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4750   35.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6545   35.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0392   36.9061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3865   37.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8281   38.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08359

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=UIIUOFPGDKBCEZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.918262135717658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
232.067033706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.5776714843333335

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
232.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.59177318572485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.650544445591038

> <JCHEM_PKA_STRONGEST_BASIC>
1.7672815719544095

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
64.0043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE

$$$$


name: P55
definition_checksum: 8d26e1e9f223d535bbbe86c97dc20224
format: sdf
definition:
P55
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.7138   -0.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7138    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -1.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    2.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 17 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08360

> <SMILES>
CCN1CCN(CC1)C1=NC2=C(C=NN2C(NC2=CC=CC=C2)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)

> <INCHI_KEY>
InChIKey=BIFHJPUTQBOBGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.180329626425944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.18109268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.9374823623333337

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
348.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.458667152352238

> <JCHEM_PKA_STRONGEST_BASIC>
7.5984841954280915

> <JCHEM_POLAR_SURFACE_AREA>
85.38

> <JCHEM_REFRACTIVITY>
111.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$


name: P5C
definition_checksum: cf73ca8cc911d6e1b8534922e4030a5e
format: sdf
definition:
P5C
  Mrv0541 02241214022D          

 27 29  0  0  0  0            999 V2000
   -1.2917   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -3.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5772    1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2917    2.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 27  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08361

> <SMILES>
[H][C@]1(N)CCCC[C@@]1([H])NC1=NC(NC2=CC=CC(C)=C2)=C(C=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1

> <INCHI_KEY>
InChIKey=NZNTWOVDIXCHHS-LSDHHAIUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43128043280879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
340.20115942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.517229722333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
340.4228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.209317919805677

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.318299742263882

> <JCHEM_PKA_STRONGEST_BASIC>
9.912919498306717

> <JCHEM_POLAR_SURFACE_AREA>
118.95

> <JCHEM_REFRACTIVITY>
99.8146

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

$$$$


name: P63
definition_checksum: 5aee8579ab19bfab52b61862437c249b
format: sdf
definition:
P63
  Mrv0541 02241214022D          

 29 32  0  0  0  0            999 V2000
   -2.3242    0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.3767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    2.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    3.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1762    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 24  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  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  2  0  0  0  0
 15 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 26  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
 24 25  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08362

> <SMILES>
CC(=O)NC1=CC=CC(NC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)

> <INCHI_KEY>
InChIKey=QVKXQLGRDOMAGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06372011888988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.144707174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.3031471126666667

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
384.394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670184563869444

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.44986222311617

> <JCHEM_PKA_STRONGEST_BASIC>
0.6152847035172129

> <JCHEM_POLAR_SURFACE_AREA>
120.03

> <JCHEM_REFRACTIVITY>
119.92400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

$$$$


name: P83
definition_checksum: 2cd1d2ed9787205575e333ca6b7c549d
format: sdf
definition:
P83
  Mrv0541 02241214022D          

 18 20  0  0  0  0            999 V2000
   65.9807   55.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.4287   56.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.6836   56.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.4906   57.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.0426   56.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.8676   56.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.4196   57.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.2266   56.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4816   56.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9295   55.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.1226   55.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4551   55.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   66.7877   55.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.4551   54.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7406   54.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.1316   57.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3865   58.3794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   64.8345   58.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  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
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08363

> <SMILES>
CCN1C2=CC=C(CNC)C=C2C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3

> <INCHI_KEY>
InChIKey=LBPNOEAFWYTTEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69363866300376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.146998586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.2297185393333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
238.3275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.704545143059429

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
76.3655

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9-ethylcarbazol-3-yl)methyl](methyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine

$$$$


name: P89
definition_checksum: bbede1e0e05cb3f811aa2d4beb20d6d7
format: sdf
definition:
P89
  Mrv0541 02241214022D          

 28 28  0  0  0  0            999 V2000
   -5.5438   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    0.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    1.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -1.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877   -1.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08364

> <SMILES>
CCCCCCCCCC(=O)C\N=C\C1=C(COP(O)(O)O)C=NC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+

> <INCHI_KEY>
InChIKey=VERCTSZYCODNLU-DEDYPNTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19567871456101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
416.20762331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33N2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.4928

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
416.4489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.427420573084467

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39957055544691

> <JCHEM_PKA_STRONGEST_BASIC>
5.568465177950025

> <JCHEM_POLAR_SURFACE_AREA>
132.47

> <JCHEM_REFRACTIVITY>
109.77619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UNDECAN-2-ONE

$$$$


name: P91
definition_checksum: 7b3e5e7b348a36339de1ef5a8b7dcd0e
format: sdf
definition:
P91
  Mrv0541 02241214022D          

 29 32  0  0  0  0            999 V2000
    0.3139    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -2.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -4.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -2.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -2.2991    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.9789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 28  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08365

> <SMILES>
CN1C2=C(C(Br)=C1C(=O)NCCO)C1=C(C(=O)NC1=O)C(=C2)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)

> <INCHI_KEY>
InChIKey=XUAHLMVOYLUYSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.88871698026237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
474.993446337

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15BrClN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-e]indole-7-carboxamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.340099232333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
476.708

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.304238928803322

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.008264007649403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7848516892617914

> <JCHEM_POLAR_SURFACE_AREA>
100.43

> <JCHEM_REFRACTIVITY>
113.0067

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-2H-pyrrolo[3,4-e]indole-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide

$$$$


name: P9A
definition_checksum: 014f96d0eef87a712972257312f4519f
format: sdf
definition:
P9A
  Mrv0541 02241214032D          

 35 39  0  0  0  0            999 V2000
    2.9711   -0.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    0.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    2.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    1.1245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    0.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1153   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411   -0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4479   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -1.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7833   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -1.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8149   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.7030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    0.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -2.1872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  8 29  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 25  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  1  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  6  0  0  0
 20 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  6  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23  1  1  0  0  0  0
 23 24  1  1  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08366

> <SMILES>
[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)CCC(=O)[C@@](C)(CCC(=O)NC2=C(O)C=CC(C(O)=O)=C2O)[C@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
InChIKey=XADCWKSMHQPTGH-OFBLZTNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67069163181122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
443.194402287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.238385152666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
443.4896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.14992257612447

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831882191693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.40792702484729

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
115.71719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

$$$$


name: PA6
definition_checksum: cdc6deb9fa43c50d9fba9fa0955b9dc0
format: sdf
definition:
PA6
  Mrv0541 02241214032D          

 19 18  0  0  0  0            999 V2000
    2.2078   -0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    0.8915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644    1.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    2.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.4790    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08367

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=JDTMNMAQWVSSOO-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.69294149929188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.066104032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.46064523566666665

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
284.2002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3439613758141515

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3181329773483554

> <JCHEM_PKA_STRONGEST_BASIC>
-6.624241099742592

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
59.03040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(formyloxy)-3-(pentanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE

$$$$


name: PAY
definition_checksum: 951be52efa1330a820c0bc5ab2f3c0a9
format: sdf
definition:
PAY
  Mrv0541 02241214032D          

 23 22  0  0  0  0            999 V2000
   -3.0977   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.0797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9543    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4747    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.0797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9036    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.2123    0.0000 H   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 21  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  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 22  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  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08368

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=UEYGDIASMOPQFG-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.234751227417213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
290.100167552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.8128356626666668

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
290.2665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8506005883566217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3331109022648233

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
63.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R)-1-methylheptane-1,3,5,7-tetracarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OCTANE-1,3,5,7-TETRACARBOXYLIC ACID

$$$$


name: PB2
definition_checksum: 9455e52f5949a7c61c4c1f2ba25f3e94
format: sdf
definition:
PB2
  Mrv0541 02241214032D          

 18 20  0  0  0  0            999 V2000
   -1.9990    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -2.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9470    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  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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>
DB08369

> <SMILES>
C(N1C=CN=C1)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2

> <INCHI_KEY>
InChIKey=DLYMRVCQTVOYEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.447787020174747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-phenylphenyl)methyl]-1H-imidazole

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4501503380000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
234.2958

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.750873668222988

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
73.65830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-phenylphenyl)methyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(biphenyl-4-ylmethyl)-1H-imidazole

$$$$


name: PBB
definition_checksum: b838345d5a00b8af6a40fb724bf1cbbc
format: sdf
definition:
PBB
  Mrv0541 02241214032D          

 16 16  0  0  0  0            999 V2000
   -1.7945   -0.0798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5090    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.9048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.3173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08370

> <SMILES>
[H][C@](N)(CSCC1=CC=C(Br)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=QZGWXEMBSFZEBK-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.14762688761572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
288.97721197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12BrNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.016274422319423856

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
290.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4601286679798173

> <JCHEM_PKA_STRONGEST_BASIC>
9.136539967414702

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
65.15920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(4-bromophenyl)methyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(4-BROMOBENZYL)CYSTEINE

$$$$


name: PBF
definition_checksum: 6c63582a8e5619a50d684b9ea831884b
format: sdf
definition:
PBF
  Mrv0541 02241214032D          

 21 22  0  0  0  0            999 V2000
    1.6103    0.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.9654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0393    0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   -3.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    1.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08371

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=TVIDEEHSOPHZBR-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.85480219793616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.27439775164697205

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
269.2952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5924172844832603

> <JCHEM_PKA_STRONGEST_BASIC>
9.205193063904193

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
75.69180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-(BENZOYL)-PHENYLALANINE

$$$$


name: PC0
definition_checksum: f2b90c10e310ef1b7b9cfd1b3adcb34d
format: sdf
definition:
PC0
  Mrv0541 02241214032D          

 23 24  0  0  0  0            999 V2000
   -2.7367    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.8603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -1.2022    0.0000 F   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  8  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08372

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=CC=C(C)C=N2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)

> <INCHI_KEY>
InChIKey=QOVMZMFNTIUFLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.335264109466365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.126360145

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19FN4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.048286734333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
334.412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.309529915883918

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.934897936559619

> <JCHEM_PKA_STRONGEST_BASIC>
3.8570943883872117

> <JCHEM_POLAR_SURFACE_AREA>
59.07000000000001

> <JCHEM_REFRACTIVITY>
93.74419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

$$$$


name: PCB
definition_checksum: 8f9936e0d0656de81351c381648a04f7
format: sdf
definition:
PCB
  Mrv0541 02241214032D          

 24 25  0  0  0  0            999 V2000
    0.3525   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.4127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -2.0627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.8877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -2.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764    0.4123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.8873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  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
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08373

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C=C(C(Cl)=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=RDBKPLOYRMCFIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84985462644826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
445.877461016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Cl4O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2-(2,5-dichloro-4-methanesulfonylphenyl)-5-methanesulfonylbenzene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7172669680000006

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MASS>
448.169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.897329092897877

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.295123850503465

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
98.4206

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dichloro-2-(2,5-dichloro-4-methanesulfonylphenyl)-5-methanesulfonylbenzene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL

$$$$


name: PCS
definition_checksum: 8f1a75910c99dc722df603ad893fe41a
format: sdf
definition:
PCS
  Mrv0541 02241214032D          

 14 14  0  0  0  0            999 V2000
   -0.7675    0.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -0.1866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4820   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.5991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.1053    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  4  1  0  0  0  0
  2 14  1  6  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08374

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=CNNSBPMDYXZFTQ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49889819711698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.060741718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-chloro-4-phenylbutan-2-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.9445843856666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
197.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.476769426148309

> <JCHEM_PKA_STRONGEST_BASIC>
7.6611451787114

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
53.42060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-1-chloro-4-phenylbutan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANYLMETHYLCHLORIDE

$$$$


name: PCZ
definition_checksum: 3a9db7ee6743bd4c15ebfcb4d22b50fe
format: sdf
definition:
PCZ
  Mrv0541 02241214032D          

 29 30  0  0  0  0            999 V2000
   -0.8450    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    0.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8450    0.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2739   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -2.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -1.6926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454   -0.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -2.3600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.8144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    0.1100    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 27  1  0  0  0  0
  4  3  1  6  0  0  0
  3 13  1  6  0  0  0
  3 28  1  6  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08375

> <SMILES>
[H][C@@](NC(=O)C(=N/OC)\C1=CSC(N)=N1)(C(O)=O)[C@@]1([H])SCC(=C)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=ZRDXEERHKBZJMY-KTFFUYHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17905439726187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
413.046374617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O6S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.3325226014687693

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
413.429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.246933429675449

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7905240740095594

> <JCHEM_PKA_STRONGEST_BASIC>
4.402063127215698

> <JCHEM_POLAR_SURFACE_AREA>
176.56

> <JCHEM_REFRACTIVITY>
95.56179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PCNOTAXIME GROUP

$$$$


name: PD7
definition_checksum: 75682a12958db58af937a18cc17e4c9a
format: sdf
definition:
PD7
  Mrv0541 02241214032D          

 27 26  0  0  0  0            999 V2000
    1.9489    0.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945   -1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.3256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -3.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9103   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -0.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 11 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08376

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=JAXUAGQDLYDLQB-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.289956245574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.191304544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H33O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-2,3-bis(heptanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.8772917806666665

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
396.4129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310820865

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
95.7538

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(heptanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

$$$$


name: PDE
definition_checksum: 38edf385ac3ce18727f38b4733581d47
format: sdf
definition:
PDE
  Mrv0541 02241214032D          

 25 25  0  0  0  0            999 V2000
   -1.3760    0.0968    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.7092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7490    1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867   -1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -1.6383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6171   -2.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -1.3321    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3247    0.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 16  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 25  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08377

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=KBXXIYHMPQZHCH-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.068603040672684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
360.072252042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.45837908433333385

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
360.2564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7202072440329914

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105722261776211

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0925620954622257

> <JCHEM_POLAR_SURFACE_AREA>
158.74999999999997

> <JCHEM_REFRACTIVITY>
81.72279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE

$$$$


name: PDM
definition_checksum: 6da5d2c665a8a9ad7ff07cbca44e2a9c
format: sdf
definition:
PDM
  Mrv0541 02241214032D          

 22 23  0  0  0  0            999 V2000
    1.3835   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1888    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    0.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    1.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.1241    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 12  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 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  6  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08378

> <SMILES>
[H][C@](O)(CCC(O)=O)NC1=CC=C(C=C1)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=SUETUOGYOWOLNJ-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64812844729591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
292.105921632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.2283270773333331

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
292.2872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.436486872520408

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.21221236822533

> <JCHEM_PKA_STRONGEST_BASIC>
0.9144211262257897

> <JCHEM_POLAR_SURFACE_AREA>
106.94

> <JCHEM_REFRACTIVITY>
73.8288

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[4-(2,5-dioxopyrrolidin-1-yl)phenyl]amino}-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY-BUTYRIC ACID

$$$$


name: PDZ
definition_checksum: 6c20b173dbda71f3fbf7f71bc021aa5b
format: sdf
definition:
PDZ
  Mrv0541 02241214032D          

 23 25  0  0  0  0            999 V2000
    1.7930    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930   -0.0095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.0095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -0.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227   -0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08379

> <SMILES>
FC1=C(CC2=NNC(=O)C=C2)C=CC(Cl)=C1OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

> <INCHI_KEY>
InChIKey=NOVPOXGMADEKPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.18282616560414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.05713355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12ClFN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.784475998999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
330.741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.386703891606167

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6943708609676515

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
86.42129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one

$$$$


name: PEY
definition_checksum: 01d336f6e3658fddfe20c3b622c09d1b
format: sdf
definition:
PEY
  Mrv0541 02241214032D          

 14 16  0  0  0  0            999 V2000
    0.8250    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08381

> <SMILES>
C1=CC=C2C(C=CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <INCHI_KEY>
InChIKey=YNPNZTXNASCQKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43206608277024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthrene

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
178.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.958400000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthrene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENANTHRENE

$$$$


name: PF2
definition_checksum: 64145ffb74b5cb831fbc86ac4353ca78
format: sdf
definition:
PF2
  Mrv0541 02241214032D          

 28 31  0  0  0  0            999 V2000
    4.2277    2.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    1.5418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0174    1.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242    0.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5903   -0.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -1.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -2.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  6  0  0  0
 10 27  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 28  1  1  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08382

> <SMILES>
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=QWEWGXUTRTXFRF-KBPBESRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61052193637264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.19796583

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24F2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.3972533720000003

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
366.4089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.377523144647682

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
93.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl]piperazin-1-yl}pyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine

$$$$


name: PF4
definition_checksum: 30a1126f27c979ffab084e4537c01a95
format: sdf
definition:
PF4
  Mrv0541 02241214032D          

 26 29  0  0  0  0            999 V2000
   -0.8964   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    3.3630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    4.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    4.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  2  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  2  0  0  0  0
  6 16  2  0  0  0  0
  8  9  1  0  0  0  0
 10  4  2  0  0  0  0
 11 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 21  2  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  2  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>
DB08383

> <SMILES>
COC1=CC=C(C=C1)C1=C(N=C(N1)C1=CC=CS1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=XBMULXNXJLWLLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01368230118684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.941653724

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
362.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404127249941302

> <JCHEM_PKA_STRONGEST_BASIC>
4.333860071257734

> <JCHEM_POLAR_SURFACE_AREA>
47.14

> <JCHEM_REFRACTIVITY>
113.70860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(4-methoxyphenyl)-2-(thiophen-2-yl)-1H-imidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole

$$$$


name: PF6
definition_checksum: 3732fcc6386b2be7a3818d51332f6fc0
format: sdf
definition:
PF6
  Mrv0541 02241214032D          

 30 34  0  0  0  0            999 V2000
   -0.9638    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  4  1  0  0  0  0
  6 21  2  0  0  0  0
  7 28  2  0  0  0  0
  8 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11  8  2  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16  5  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  2  0  0  0  0
 21  1  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  2  2  0  0  0  0
 23 26  1  0  0  0  0
 24  2  1  0  0  0  0
 25 22  2  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27  3  2  0  0  0  0
 27 30  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08384

> <SMILES>
C(OC1=CC=C(C=C1)C1=NNC=C1CC1=CC=NC=C1)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)

> <INCHI_KEY>
InChIKey=RQDDHVVAAJVVKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32431249240884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.9905554930000005

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
392.4525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622337453994142

> <JCHEM_PKA_STRONGEST_BASIC>
5.198264470229761

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
116.5648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline

$$$$


name: PF7
definition_checksum: a267dcb8df1010151e038260654a65b6
format: sdf
definition:
PF7
  Mrv0541 02241214032D          

 20 22  0  0  0  0            999 V2000
   21.4219  -10.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4219   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1363   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8508   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5653   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5653   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8508   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2797   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9942   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7087   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4232   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1376   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8521   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8521   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1376   -9.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4232   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7087   -9.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9942   -8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7074   -8.9668    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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08385

> <SMILES>
OC(=O)N1CCC(CC2=CN=C3C=CC=CC3=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)

> <INCHI_KEY>
InChIKey=QUAGUFNCKDDJFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.334110165078574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7905387496188854

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
270.3263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0626660138662505

> <JCHEM_PKA_STRONGEST_BASIC>
4.919330860187535

> <JCHEM_POLAR_SURFACE_AREA>
53.43000000000001

> <JCHEM_REFRACTIVITY>
76.4217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid

$$$$


name: PF8
definition_checksum: 2cec4b69d3020cae5e95091910d7028c
format: sdf
definition:
PF8
  Mrv0541 02241214032D          

 29 33  0  0  0  0            999 V2000
   -1.1950   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    1.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -0.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -3.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  2  0  0  0  0
  6  3  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  4  2  0  0  0  0
 17  6  1  0  0  0  0
 18  1  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21  2  2  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08386

> <SMILES>
C(OC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1)C1=CC=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)

> <INCHI_KEY>
InChIKey=VRWJZGHUCOFGPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.38061713099157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
378.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.545986828

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
378.4259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.980507716464412

> <JCHEM_PKA_STRONGEST_BASIC>
4.316280975182261

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
111.96379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08386

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

$$$$


name: PF9
definition_checksum: 97b02705cd9839a25ddba2c88a0040bc
format: sdf
definition:
PF9
  Mrv0541 02241214032D          

 30 34  0  0  0  0            999 V2000
    1.0327   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -2.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6830    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    0.8546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  4 17  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  1  2  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 13  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  2  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  2  0  0  0  0
 21  7  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29  6  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08387

> <SMILES>
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3

> <INCHI_KEY>
InChIKey=AZEXWHKOMMASPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.897988166842175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
392.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.6696628936666675

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
392.4525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.306229659757993

> <JCHEM_POLAR_SURFACE_AREA>
52.83

> <JCHEM_REFRACTIVITY>
127.1798

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[1-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenoxymethyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

$$$$


name: PFD
definition_checksum: d9db7229f90fd5c8951d3f5c6998ee7d
format: sdf
definition:
PFD
  Mrv0541 02241214032D          

 29 31  0  0  0  0            999 V2000
   -0.1299    4.9685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    3.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -2.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -2.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08388

> <SMILES>
CCOCCC1(OC2=CC=C(OC3=CC=C(F)C=C3)C=C2)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)

> <INCHI_KEY>
InChIKey=XRSYNYGEEYTXJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.476240278919654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.122714555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19FN2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.436689304333332

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
402.3731

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.233358656823711

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5893017780220635

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061515627505665

> <JCHEM_POLAR_SURFACE_AREA>
102.96000000000001

> <JCHEM_REFRACTIVITY>
98.65229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE

$$$$


name: PFH
definition_checksum: 84c830997f67af945894c659a67901df
format: sdf
definition:
PFH
  Mrv0541 02241214032D          

 31 35  0  0  0  0            999 V2000
   -0.3099   -4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -2.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -3.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -4.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -4.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -3.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    0.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0212    0.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 27  2  0  0  0  0
  5 23  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  9 25  2  0  0  0  0
  9 26  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  1  0  0  0
 21 31  1  6  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08389

> <SMILES>
[H][C@]1(CCN(C1)C1=NC=NC2=CC(OC)=C(OC)C=C12)OC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=UPTQSRGSSJRBKJ-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.905196306895206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.173941617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.393949625000002

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
401.4577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.365383576117744

> <JCHEM_POLAR_SURFACE_AREA>
56.71000000000001

> <JCHEM_REFRACTIVITY>
116.03800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(naphthalen-2-yloxy)pyrrolidin-1-yl]quinazoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

$$$$


name: PFI
definition_checksum: 84ea43b0612c557d1ca5909983049918
format: sdf
definition:
PFI
  Mrv0541 02241214042D          

 26 28  0  0  0  0            999 V2000
    2.3791    0.9468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2136    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    1.2333    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
  2 11  2  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  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08390

> <SMILES>
CC(C)OC1=CC=C(CC[C@]2(CC(O)=CC(=O)O2)C2CCCC2)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1

> <INCHI_KEY>
InChIKey=AKNIHFDXRAOPAI-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1088956477148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.189337557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27FO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.795095453

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
362.4351

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.085237220164384

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.021654540555402

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944789262030653

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.52449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5H-pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE

$$$$


name: PFJ
definition_checksum: ecf1e1df0d9cd935448d257e952ff5d1
format: sdf
definition:
PFJ
  Mrv0541 02241214042D          

 31 35  0  0  0  0            999 V2000
   -3.5205   -0.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302   -1.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -1.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4904    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -1.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -1.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1105   -2.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -2.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -1.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  4 14  1  0  0  0  0
  5 23  2  0  0  0  0
  5 30  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  9 28  2  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  1  0  0  0
 21 31  1  6  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
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08391

> <SMILES>
[H][C@]1(CCN(C1)C1=NC=NC2=CC(OC)=C(OC)C=C12)OC1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1

> <INCHI_KEY>
InChIKey=UBIIFKJMNRPNMT-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.3863408602425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.164439563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.3247629523333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
403.4338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.365395005420146

> <JCHEM_POLAR_SURFACE_AREA>
82.49000000000001

> <JCHEM_REFRACTIVITY>
111.2937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE

$$$$


