# compounds

name: S06
definition_checksum: b7ef8b2d73c85b0942eec2981f9d63ab
format: sdf
definition:
S06
  Mrv0541 02241214082D          

 30 33  0  0  0  0            999 V2000
   -1.8382    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    0.1863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3675   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    1.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    0.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2649    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    1.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5024    2.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899    2.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.5988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3274    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -0.1156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5024   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.1156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8524   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    1.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 26  1  6  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  6  0  0  0
 15 14  1  0  0  0  0
 15 12  1  0  0  0  0
 17 18  1  6  0  0  0
 17 16  1  0  0  0  0
 17 27  1  1  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  1  0  0  0
 22 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  1  0  0  0
 22 23  1  6  0  0  0
 24 15  1  0  0  0  0
 24 30  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08500

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=ZCJBDRSKHARECB-PYTCMNEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.960092338195906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
347.136887409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.5539803510000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
347.3624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473188959142

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514149596824

> <JCHEM_PKA_STRONGEST_BASIC>
4.175848383776751

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
97.64400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

$$$$


name: S10
definition_checksum: ae83ae38b48cd7a99c457341bf83b187
format: sdf
definition:
S10
  Mrv0541 02241214082D          

 15 14  0  0  0  0            999 V2000
   -2.1433   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08501

> <SMILES>
CCOC(=O)NCCCNC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-14-8(12)10-6-5-7-11-9(13)15-4-2/h3-7H2,1-2H3,(H,10,12)(H,11,13)

> <INCHI_KEY>
InChIKey=BWWHOVJFNMPUKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.25004003942081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.22740845233333357

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
218.2502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.815265829844819

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.334715704522402

> <JCHEM_POLAR_SURFACE_AREA>
76.66000000000001

> <JCHEM_REFRACTIVITY>
54.366

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL PROPANE-1,3-DIYLBISCARBAMATE

$$$$


name: S11
definition_checksum: f7390c7446b5923d52988a52126711d9
format: sdf
definition:
S11
  Mrv0541 02241214082D          

 29 31  0  0  0  0            999 V2000
    1.6663   -0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.5103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -2.6727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.1695    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.9017    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
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08502

> <SMILES>
CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

> <INCHI_KEY>
InChIKey=YQXCVAGCMNFUMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.411908837182025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
450.068402008

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20Cl2N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.859671229666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
451.369

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.184349478820355

> <JCHEM_PKA_STRONGEST_BASIC>
5.527404930975971

> <JCHEM_POLAR_SURFACE_AREA>
83.03

> <JCHEM_REFRACTIVITY>
115.67619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE

$$$$


name: S13
definition_checksum: c5bd0062cdc25d8dc3583585fb79da6f
format: sdf
definition:
S13
  Mrv0541 02241214082D          

 27 29  0  0  0  0            999 V2000
   -2.0204    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1853   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0827    1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    1.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1452    0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6702   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.6417    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
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  1  0  0  0
  8 23  1  6  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  6  0  0  0
 12 11  1  0  0  0  0
 12  9  1  0  0  0  0
 14 15  1  6  0  0  0
 14 13  1  0  0  0  0
 14 24  1  1  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 25  1  6  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  1  0  0  0
 19 20  1  6  0  0  0
 21 12  1  0  0  0  0
 21 27  1  6  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08503

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1

> <INCHI_KEY>
InChIKey=HRCKGDOSPBFICB-MZHQWRCYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40445911351749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
311.136887409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.07792498366666595

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
311.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473189547674

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514151734444

> <JCHEM_PKA_STRONGEST_BASIC>
4.1655078602364615

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
86.23500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

$$$$


name: S14
definition_checksum: be62d728e90dd68a5ad0de0d5cccac43
format: sdf
definition:
S14
  Mrv0541 02241214082D          

 34 37  0  0  0  0            999 V2000
    2.1385    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    3.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1615   -0.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5740   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -2.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6685   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.4766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 16 20  1  1  0  0  0
 16 32  1  1  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 27  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  1  0  0  0
 28 34  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08504

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)C1=CC=C(C=C1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=ZNHVIJAGMFQGMS-IHPCNDPISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19275977851302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
424.202302279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25FN6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.725064350333334

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
424.4713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09079726305034

> <JCHEM_PKA_STRONGEST_BASIC>
6.9416148082232985

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.43009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM

$$$$


name: S17
definition_checksum: 0f7acc24696229697fe0ccdbfa3609cc
format: sdf
definition:
S17
  Mrv0541 02241214082D          

 27 27  0  0  0  0            999 V2000
   -6.2350   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0145   -5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6382   -4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4177   -4.7666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4822   -3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7027   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -4.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8318   -5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113   -5.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -5.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963   -3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727   -4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -5.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -4.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -4.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -5.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -5.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276   -4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 27  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  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
 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08505

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=UPYGSQPRAHMDPD-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87371993800826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
428.094684567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25BrN2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.6041214033333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
429.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.763000616235924

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90677981605451

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7820160298754838

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
99.8361

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate

$$$$


name: S23
definition_checksum: 06d5224f7b929b72915585cd509660df
format: sdf
definition:
S23
  Mrv0541 02241214082D          

 32 33  0  0  0  0            999 V2000
   -0.2436   -0.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.5040    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6725   -0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794   -1.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    0.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3706    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    0.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    0.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5169    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.4192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.2953    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 30  1  6  0  0  0
  2  7  1  6  0  0  0
  8  7  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  6  0  0  0
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 16 18  1  0  0  0  0
 17 16  2  0  0  0  0
 19 18  1  6  0  0  0
 19 23  1  0  0  0  0
 19 32  1  1  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  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 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08506

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=MMWNOZXGYRPSCJ-LZQZEXGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88223657330822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
418.165758496

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N2O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-benzylpropanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.4624478715843043

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
418.4232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.184411919106911

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03695813788831881

> <JCHEM_PKA_STRONGEST_BASIC>
9.564484058399387

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
110.4328

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-3-[(1R)-1-aminoethyl(hydroxy)phosphoryl]-2-benzylpropanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08506

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine

$$$$


name: S27
definition_checksum: dc212fbb9fea62c28bf1779be0f84a58
format: sdf
definition:
S27
  Mrv0541 02241214082D          

 27 28  0  0  0  0            999 V2000
   -1.2892   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.4113    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1622   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5747    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    2.0637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892    0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
 18 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08507

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1

> <INCHI_KEY>
InChIKey=KGUVBHLPMGERAT-NIYFSFCBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83057069131151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.175929252

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N2O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.0419999999999994

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
374.4137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.778789132708415

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.718469160648045

> <JCHEM_PKA_STRONGEST_BASIC>
4.553518434270234

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
104.4078

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{benzyl[(R)-methyl(phenyl)phosphoryl]amino}-N-hydroxy-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08507

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID

$$$$


name: S2D
definition_checksum: 871415a4a348f234e044ba79b8229197
format: sdf
definition:
S2D
  Mrv0541 02241214082D          

 15 15  0  0  0  0            999 V2000
    0.0241    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    0.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4530    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08508

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=UAQVHNZEONHPQG-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.451011022782374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
193.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(phenylformamido)propanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.0943097266666664

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
193.1992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.178177026160373

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.659945302706831

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3198359941230495

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.6116

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(phenylformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZOYL-D-ALANINE

$$$$


name: S57
definition_checksum: 2b738d3d2649c366c287cdb93e216e7f
format: sdf
definition:
S57
  Mrv0541 02241214082D          

 21 22  0  0  0  0            999 V2000
   -4.2192   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    1.5402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    0.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    0.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -0.5177    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  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
  7 10  1  0  0  0  0
  8  9  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  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
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08509

> <SMILES>
COC1=CC(Cl)=C(OCCCCCCN2C=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2/c1-20-14-6-7-16(15(17)12-14)21-11-5-3-2-4-9-19-10-8-18-13-19/h6-8,10,12-13H,2-5,9,11H2,1H3

> <INCHI_KEY>
InChIKey=UKVVEWLDHJDSNJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98505258675885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.129155633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]-1H-imidazole

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.6353346163333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
308.803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.789527027505567

> <JCHEM_POLAR_SURFACE_AREA>
36.28

> <JCHEM_REFRACTIVITY>
84.4417

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE

$$$$


name: S5H
definition_checksum: 54e0482b637885fa979b57e8a6763022
format: sdf
definition:
S5H
  Mrv0541 02241214082D          

 36 39  0  0  0  0            999 V2000
    0.1207   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2641   -1.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8352    0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5938    0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1207   -0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083   -0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3083    1.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4798    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    2.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    1.4532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7764    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    1.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -0.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -1.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220   -2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    1.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.8891    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  1  1  0  0  0
  3  5  1  0  0  0  0
  3 31  1  6  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  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 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  6  0  0  0
 11 20  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 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 35  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 36  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08510

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=UVTGFMKBPVLATL-DSOJQRAMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.06356323409439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.252926091333333

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
418.5662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.403041090768617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110753063667055

> <JCHEM_PKA_STRONGEST_BASIC>
-6.87412379601942

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
112.95149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,2S,5S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE

$$$$


name: S60
definition_checksum: 30302fb8d638fba5a01eef1a3004451a
format: sdf
definition:
S60
  Mrv0541 02241214082D          

 16 18  0  0  0  0            999 V2000
   -1.8990    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.8919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    0.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    0.7343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -0.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -1.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -0.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08511

> <SMILES>
CC1=NC2=C(N1)C=C1C(=O)NC(N)=NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)

> <INCHI_KEY>
InChIKey=PLJNUNPYZVVIRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.94305667817878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
215.080709935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-methyl-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.09361545199999968

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
215.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.6925677893279

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.0620783449336

> <JCHEM_PKA_STRONGEST_BASIC>
4.971894103136341

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
59.539899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-methyl-1H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$


name: S79
definition_checksum: 7d10208bf801bf7b5adb0b92b3049c6f
format: sdf
definition:
S79
  Mrv0541 02241214082D          

 27 31  0  0  0  0            999 V2000
   -4.5852   -1.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -1.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -1.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -1.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -0.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    0.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 27  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4 24  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6 22  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 21  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 11  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
 24 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>
DB08512

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=C(NCC1=CC=CC2=CC=CC=C12)N3

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)

> <INCHI_KEY>
InChIKey=MCEZMMDIEXECTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.805984522772995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
356.138559164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-[(naphthalen-1-ylmethyl)amino]-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.6542978236666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
356.3806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.35958201508829

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.125601423753361

> <JCHEM_PKA_STRONGEST_BASIC>
4.837312972596546

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
105.8291

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(naphthalen-1-ylmethyl)amino]-3H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$


name: S91
definition_checksum: 62fb549d59d05dd1cad06bc46a492010
format: sdf
definition:
S91
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
    0.6780    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    4.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    5.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    3.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -1.9257    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  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  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
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08513

> <SMILES>
CC1=CC(NC2=NC(NC3=CC=C(CC(O)=O)C=C3)=NC=C2C(N)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)

> <INCHI_KEY>
InChIKey=PAIQRYUOBBCBSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.469454221603826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
377.148789499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.6393912311418326

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
377.3966

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.75454642300943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2699610022693153

> <JCHEM_PKA_STRONGEST_BASIC>
3.954909386618096

> <JCHEM_POLAR_SURFACE_AREA>
130.23000000000002

> <JCHEM_REFRACTIVITY>
105.38140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID

$$$$


name: S98
definition_checksum: ea355cbf0a6f03ee783dfc38df8f00d7
format: sdf
definition:
S98
  Mrv0541 02241214092D          

 22 25  0  0  0  0            999 V2000
    0.2769   -0.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -0.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08514

> <SMILES>
NC1=NC2=CC3=C(NC(NCC4=CC=CS4)=N3)C=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

> <INCHI_KEY>
InChIKey=IQKMJWDYMFWZRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73609353663599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
312.079329726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N6OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5777024399999997

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
312.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.600583853153468

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.907805032214625

> <JCHEM_PKA_STRONGEST_BASIC>
4.852728948947411

> <JCHEM_POLAR_SURFACE_AREA>
108.19

> <JCHEM_REFRACTIVITY>
86.2688

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$


name: SA1
definition_checksum: 4e5c91a4e757421fbb213ba0e5d8b607
format: sdf
definition:
SA1
  Mrv0541 02241214092D          

 23 25  0  0  0  0            999 V2000
   -1.1494    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    0.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1201   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9048    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7417   -0.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0402   -0.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2033   -1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -0.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  6  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  6  0  0  0
  9 18  1  1  0  0  0
 11 10  1  6  0  0  0
 10 17  1  6  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  1  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
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08515

> <SMILES>
[H][C@](O)([C@@]1([H])CCCC=C1)[C@]1(NC(=O)[C@]2([H])CCO[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=YVABESCRHMBHJD-FUQNVFFISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.768143470427347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
279.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-hexahydro-2H-furo[2,3-c]pyrrole-6-carbaldehyde

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.2238590666666677

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
279.3315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.817022979014649

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.764702060943945

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0746169641853944

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
73.39099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,6R,6aS)-6-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE

$$$$


name: SAG
definition_checksum: 9e49d6a1f1fedcf53499e1a5c52c02ca
format: sdf
definition:
SAG
  Mrv0541 02241214092D          

 23 24  0  0  0  0            999 V2000
   -2.8266    3.3541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -2.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08516

> <SMILES>
[H][C@@](C)(\N=C\C1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1

> <INCHI_KEY>
InChIKey=RJJDIVMWGWHPFE-QDBSGRMGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.733100166103505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.127406003

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17FN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.8713944646666665

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
300.3275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.361783146563745

> <JCHEM_PKA_STRONGEST_BASIC>
3.8785214679578615

> <JCHEM_POLAR_SURFACE_AREA>
64.67999999999999

> <JCHEM_REFRACTIVITY>
83.2887

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]

$$$$


name: SAK
definition_checksum: 7adb6f182dd35f447bff8ce31830ea8b
format: sdf
definition:
SAK
  Mrv0541 02241214092D          

 22 24  0  0  0  0            999 V2000
   -2.0095   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.1151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1339    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  6  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  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>
DB08517

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.408587431441504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.9810021063333334

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
286.2794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.030780421501772

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.331411304247268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9124888523211405

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
75.77210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sakuranetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one

$$$$


name: SAV
definition_checksum: 7f6da62d097896d62fa514c35dd526a6
format: sdf
definition:
SAV
  Mrv0541 02241214092D          

 30 33  0  0  0  0            999 V2000
    1.4597   -0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    2.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    2.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    4.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    2.9648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -3.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  2  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  2  0  0  0  0
 12 30  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  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>
DB08519

> <SMILES>
COC1=CC(NC2=NC=CC(NC3=CC=C4C(C)=NNC4=C3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)

> <INCHI_KEY>
InChIKey=SQQAPOSROFWHIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.223580242998906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
406.1753386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N6O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.1842488029999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
406.4378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.70660108187623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.161886983514215

> <JCHEM_PKA_STRONGEST_BASIC>
5.1501372450264435

> <JCHEM_POLAR_SURFACE_AREA>
106.21000000000001

> <JCHEM_REFRACTIVITY>
113.9504

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08519

> <DRUG_GROUPS>
experimental

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

$$$$


name: SB1
definition_checksum: 47b9d563a6dad1f9c8556cb71f9ca07e
format: sdf
definition:
SB1
  Mrv0541 02241214092D          

 32 33  0  0  0  0            999 V2000
   -2.3392    0.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8618    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    0.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6941    0.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.2303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4492   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4950    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08520

> <SMILES>
[H][C@@]12CCCCN1C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
InChIKey=VUCSBBBCFXBFFY-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.742924288439156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
437.277737985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H39NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(24aS)-17,17-dimethyl-docosahydropyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
5.135926219666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
437.5696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6265466114035494

> <JCHEM_POLAR_SURFACE_AREA>
89.97999999999999

> <JCHEM_REFRACTIVITY>
116.67819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(24aS)-17,17-dimethyl-hexadecahydro-3H-pyrido[2,1-c]1,9-dioxa-4-azacyclohenicosane-1,14,18,19-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE

$$$$


name: SB2
definition_checksum: bef17035fac126f2242a68cbcdbe12b2
format: sdf
definition:
SB2
  Mrv0541 02241214092D          

 27 30  0  0  0  0            999 V2000
    4.2648    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.0986    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.4693    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -3.3756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  3  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  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 20  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08521

> <SMILES>
C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=CDMGBJANTYXAIV-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00062048159358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.099811044

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.138292363333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
377.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.352010997582447

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90855248298884

> <JCHEM_PKA_STRONGEST_BASIC>
5.163155717504537

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(4-fluorophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-3H-imidazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE

$$$$


name: SB6
definition_checksum: 3221257d917a67e8baf362c2d69dddbd
format: sdf
definition:
SB6
  Mrv0541 02241214092D          

 22 25  0  0  0  0            999 V2000
    2.1881    3.1541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    2.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -1.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  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 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08522

> <SMILES>
FC1=CC=C(C=C1)C1=C(N(CC2CC2)C=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2

> <INCHI_KEY>
InChIKey=ROKOFZNQCIIJMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.692811254382626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.132825732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16FN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.384360814666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
293.3381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.499580091873791

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
83.68889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE

$$$$


name: SB7
definition_checksum: 497547c72fbc76e923f16a55d655de8a
format: sdf
definition:
SB7
  Mrv0541 02241214092D          

 13 13  0  0  0  0            999 V2000
   -1.8925    1.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08523

> <SMILES>
OCN(O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2

> <INCHI_KEY>
InChIKey=GELOPWXSYZDPJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.299785050925724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[N-hydroxy-N-(3-phenylpropyl)amino]methanol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.3029756879999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
181.2316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.699286487853154

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447307696455049

> <JCHEM_PKA_STRONGEST_BASIC>
0.18505184499168037

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
51.5284

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[N-hydroxy-N-(3-phenylpropyl)amino]methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL

$$$$


name: SB8
definition_checksum: ad44b7e9c7c5f0d8d446336e5d413704
format: sdf
definition:
SB8
  Mrv0541 02241214092D          

 21 22  0  0  0  0            999 V2000
   -1.3912   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    1.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -1.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08524

> <SMILES>
ON(CCOC1=CC=CC(=C1)C(=O)C1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15NO4/c18-12-17(20)9-10-21-15-8-4-7-14(11-15)16(19)13-5-2-1-3-6-13/h1-8,11-12,20H,9-10H2

> <INCHI_KEY>
InChIKey=ZHFKBNAHHTUQBH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.05776421382319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.2449099466666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
285.2946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2677629812816

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851326629579364

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
77.76440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-benzoylphenoxy)ethyl]-N-hydroxyformamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE

$$$$


name: SB9
definition_checksum: 77b807ea8fc55eee07c48a909a1cb259
format: sdf
definition:
SB9
  Mrv0541 02241214092D          

 14 14  0  0  0  0            999 V2000
   -1.2741    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    0.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08525

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-9-4-2-5-10(11-9)6-3-7-12(14)8-13/h2,4-5,8,14H,3,6-7H2,1H3

> <INCHI_KEY>
InChIKey=FJYUGRZKJXCRFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.96037495763057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.38682399333333317

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
194.2304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.508342951125462

> <JCHEM_PKA_STRONGEST_BASIC>
5.277637636949551

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
52.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-N-[3-(6-methylpyridin-2-yl)propyl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE

$$$$


name: SBA
definition_checksum: 82a4b5e0887a2aa203b9da358934ca4a
format: sdf
definition:
SBA
  Mrv0541 02241214092D          

 32 32  0  0  0  0            999 V2000
   -4.8848    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    0.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1165    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2599   -0.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5454    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  6  0  0  0
 16 26  1  1  0  0  0
 16 27  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  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>
DB08526

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=LHCNZPLAATYYPI-SLFFLAALSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26621040578847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.262422272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H36N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-2-hydroxy-1-methoxy-5-methylhexan-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.2481178806666673

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
408.5316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997694178998387

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.383445689463247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7966455253621136

> <JCHEM_POLAR_SURFACE_AREA>
96.89000000000001

> <JCHEM_REFRACTIVITY>
111.66819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-2-hydroxy-1-methoxy-5-methylhexan-3-yl]carbamoyl}-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE

$$$$


name: SBC
definition_checksum: 9071014a8b1d31c346cedefea7612c75
format: sdf
definition:
SBC
  Mrv0541 02241214092D          

 25 28  0  0  0  0            999 V2000
    0.9391    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -1.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    2.9773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    3.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    3.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    2.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08527

> <SMILES>
NC(=O)C1=NN(C2=C1C=CC1=C2C=NN1)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)

> <INCHI_KEY>
InChIKey=HGAKLLFPOGATII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40772201812607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
356.06915897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-sulfamoylphenyl)-1H,6H-pyrazolo[3,4-g]indazole-3-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.24352546466666675

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
356.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.109899468390395

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.667061413900857

> <JCHEM_PKA_STRONGEST_BASIC>
0.8964229964096245

> <JCHEM_POLAR_SURFACE_AREA>
149.75

> <JCHEM_REFRACTIVITY>
91.62679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-sulfamoylphenyl)-6H-pyrazolo[3,4-g]indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE

$$$$


name: SBN
definition_checksum: 96f295598b9406af50cd90efd216f4c4
format: sdf
definition:
SBN
  Mrv0541 02241214092D          

 20 21  0  0  0  0            999 V2000
   -0.0765    2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7485    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3524    2.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -2.4150    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
  2 18  1  0  0  0  0
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  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08528

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3

> <INCHI_KEY>
InChIKey=SWGDXLAZBZDUBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.340071180898043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.077598392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-[(3,5-dimethylbenzene)sulfonyl]benzonitrile

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.982093473

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
286.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.65195073384644

> <JCHEM_PKA_STRONGEST_BASIC>
0.9552561896174152

> <JCHEM_POLAR_SURFACE_AREA>
83.95

> <JCHEM_REFRACTIVITY>
80.0946

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(3,5-dimethylbenzenesulfonyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE

$$$$


name: SC0
definition_checksum: 5e42185bc51eedbe1a72240417ee4bcf
format: sdf
definition:
SC0
  Mrv0541 02241214092D          

 25 24  0  0  0  0            999 V2000
   -5.7460    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.5979    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -0.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.8311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    0.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322    1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.1166    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08529

> <SMILES>
CCCCC\C=C\CC(C\C=C\CCCCC)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+

> <INCHI_KEY>
InChIKey=PFKBXXKNHWTTCS-PHEQNACWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.538569415850006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
396.183061844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H34O6P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-yl]phosphonic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.0603214943333334

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
396.3958

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.902774672332316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1475569973043784

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
104.18619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,11E)-9-phosphonoheptadeca-6,11-dien-9-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)

$$$$


name: SC3
definition_checksum: 2b80039cf4bcd122bf7b2fdd5ef57262
format: sdf
definition:
SC3
  Mrv0541 02241214092D          

 26 29  0  0  0  0            999 V2000
    1.9153   -0.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -1.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.5901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2561    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008    1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  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  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
 16 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
M  CHG  1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08530

> <SMILES>
CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

> <INCHI_KEY>
InChIKey=QFSMMXJBEBXTJP-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19422605240734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
355.18824901

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H23N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.4351930309999994

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
355.4142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.79197252477573

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
110.51600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)piperazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

$$$$


name: SC8
definition_checksum: ba41c9d6e47950e8fd04a344f3945aa8
format: sdf
definition:
SC8
  Mrv0541 02241214092D          

 25 28  0  0  0  0            999 V2000
   -2.2604    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.5364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -1.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7613   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4758   -3.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.2989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    1.1239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08531

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2

> <INCHI_KEY>
InChIKey=CVYWYUAQFJMLEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.35671626546983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.054800855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.963007487666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
370.235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.02083736965611

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
110.05019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: SC9
definition_checksum: 53e155e085246afacad16b1f8eb1cee4
format: sdf
definition:
SC9
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -1.6218    1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -0.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -3.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -3.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    0.4026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  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
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08532

> <SMILES>
FC1=CC=CC=C1C1=CN2C=CN=C2C(NCC2=CC=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)

> <INCHI_KEY>
InChIKey=WCNPGRRMPFCHEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1967353848661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.123323678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14FN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.2916909690000002

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
319.3357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.738684198105773

> <JCHEM_PKA_STRONGEST_BASIC>
4.890020679636126

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
91.72310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

$$$$


name: SCE
definition_checksum: c0fa415bc3d3f1018de5987cc8c4803d
format: sdf
definition:
SCE
  Mrv0541 02241214092D          

 18 20  0  0  0  0            999 V2000
   -1.2664    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    0.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    0.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -3.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    2.6602    0.0000 C   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
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08533

> <SMILES>
CC1=CN=C2N1C=CN=C2NCC1=CC=NC=C1

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

> <INCHI_KEY>
InChIKey=LXRVAGIYXNQOKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.843304757974426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.3154746680000002

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
239.2758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.09671143943009

> <JCHEM_PKA_STRONGEST_BASIC>
5.1465633630945415

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
71.8922

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

$$$$


name: SCF
definition_checksum: 1468e73e0731cf37a855580b4c3790ec
format: sdf
definition:
SCF
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -1.8063    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -3.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8362    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    2.7446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 11  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08534

> <SMILES>
FC1=CC=CC=C1C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2

> <INCHI_KEY>
InChIKey=ZAIYYXVHGBMLEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.15278026776069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
319.123323678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14FN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.897620071333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
319.3357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.021373113656659

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
100.65700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: SCJ
definition_checksum: 2fadce8d787d4be4e649be1bc423979b
format: sdf
definition:
SCJ
  Mrv0541 02241214092D          

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   -1.4591   -0.0168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08535

> <SMILES>
BrC1=C2N=C(C=C(NCC3=CC=CN=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2

> <INCHI_KEY>
InChIKey=SMIZFGZXFDGISG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65278394586264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.04325812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
380.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.817327541289806

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: SCQ
definition_checksum: 14e99f372df944ea179f52dcef14190d
format: sdf
definition:
SCQ
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
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   -1.3660    0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6516   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7774    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08536

> <SMILES>
BrC1=C2C=C(C=C(NCC3=CN=CN=C3)N2N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2

> <INCHI_KEY>
InChIKey=IBUPHWYGVDAASU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50966743214592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.04325812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.2821928736666663

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
380.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5137862371222948

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
109.46090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine

$$$$


name: SCW
definition_checksum: 66cc5ef20f2da9ed50f17c5f0d60c620
format: sdf
definition:
SCW
  Mrv0541 02241214092D          

 24 27  0  0  0  0            999 V2000
   -2.1519    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    0.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6528   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08537

> <SMILES>
BrC1=CN=C2N1C=C(C=C2NCC1=CN=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2

> <INCHI_KEY>
InChIKey=LZLKFNBMXXLTLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56137229842946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.04325812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1496237893333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
380.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.814561269920147

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
99.94810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

$$$$


name: SCX
definition_checksum: 1ce0b3d594cdc425f06702c8c42831f3
format: sdf
definition:
SCX
  Mrv0541 02241214092D          

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   -0.9872    0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8337    2.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.3415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
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 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 19 27  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08538

> <SMILES>
CCC1=C2N=C(C=C(NCC3=CN=C(N)N=C3)N2N=C1)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

> <INCHI_KEY>
InChIKey=HQPVGVSQPQVZLD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.404504690317566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.151349989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17F2N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.142334197

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
381.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.580350549621446

> <JCHEM_PKA_STRONGEST_BASIC>
3.2674154711895813

> <JCHEM_POLAR_SURFACE_AREA>
94.02

> <JCHEM_REFRACTIVITY>
113.9832

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: SCZ
definition_checksum: d9989812021c409ebce6909235e76867
format: sdf
definition:
SCZ
  Mrv0541 02241214092D          

 26 30  0  0  0  0            999 V2000
   -1.2769    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2067   -3.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
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  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 23  2  0  0  0  0
 11 19  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08539

> <SMILES>
C(NC1=CC(=NC2=C(C=NN12)C1CC1)C1=CC=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2

> <INCHI_KEY>
InChIKey=CCDIUVLNHCGSMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.340451035055395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.5362013830000003

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
341.4091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.841930687943598

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
112.82920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: SD8
definition_checksum: 729fb34dd929415fa172763d91ec586c
format: sdf
definition:
SD8
  Mrv0541 02241214092D          

 26 29  0  0  0  0            999 V2000
    1.4202    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7057    1.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -1.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    2.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    0.1086    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  8 19  1  0  0  0  0
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  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08540

> <SMILES>
CCOC(=O)C1=CSC(=N1)N1CCN(CC1)C1=NC2=CC=CC=C2SC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3

> <INCHI_KEY>
InChIKey=AQJQFCRTSWIUCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.958008941772405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.102767284

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N4O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.273852456999999

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
388.507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.552759820047589

> <JCHEM_POLAR_SURFACE_AREA>
58.03

> <JCHEM_REFRACTIVITY>
107.38249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER

$$$$


name: SDN
definition_checksum: 5900ac6a29dff4e7ca6bf2a5697f8433
format: sdf
definition:
SDN
  Mrv0541 02241214102D          

 22 24  0  0  0  0            999 V2000
    2.0309   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -0.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6020    0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  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
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  7  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 17 22  1  1  0  0  0
 18 19  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>
DB08541

> <SMILES>
[H][C@@]1(CC(O)=O)CC2=CC3=C(C(O)=CC=C3)C(=O)C2=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=HHXSOTFPYPQSBU-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.214717058340668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9389911376666669

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
286.2794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.846649317614387

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7347210027870665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.424720128062732

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
77.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-9-hydroxy-1-methyl-10-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid

$$$$


name: SDT
definition_checksum: 0c25fd4663fc37caee21d6d9b65c1c87
format: sdf
definition:
SDT
  Mrv0541 02241214102D          

 25 27  0  0  0  0            999 V2000
   -1.7851    2.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    0.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7455    1.7265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8317    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6834    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -3.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  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
  5 24  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 25  1  6  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 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 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>
DB08542

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC1=C(O)C(O)=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

> <INCHI_KEY>
InChIKey=YUHVBHDSVLKFNI-NJSLBKSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.683017567695856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-octahydro-1H-indene-1,5-dione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.148057305333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
316.3915

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.92616366452183

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.435304380012838

> <JCHEM_PKA_STRONGEST_BASIC>
-6.250619568402098

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
88.1862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methylphenyl)ethyl]-7a-methyl-hexahydroindene-1,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione

$$$$


name: SDZ
definition_checksum: f4f74ac4ac77dc9b90dbe1a6256da08e
format: sdf
definition:
SDZ
  Mrv0541 02241214102D          

 30 33  0  0  0  0            999 V2000
    1.3564   -4.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -6.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -5.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -3.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -2.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -0.7711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7870   -1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5015    5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    5.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 30  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08543

> <SMILES>
[H][C@@](O)(COC1=CC=C(C=C1)C1CCCCC1)CN1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1

> <INCHI_KEY>
InChIKey=BZJHCQBNFUNZPJ-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.202710726128956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.257277315

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.4338982646666665

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
395.5377

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078919536331107

> <JCHEM_PKA_STRONGEST_BASIC>
7.250773250794702

> <JCHEM_POLAR_SURFACE_AREA>
48.83000000000001

> <JCHEM_REFRACTIVITY>
117.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE

$$$$


name: SFX
definition_checksum: 8a5a9b6202e47c9e3b41ef441e0e44f1
format: sdf
definition:
SFX
  Mrv0541 02241214102D          

 23 24  0  0  0  0            999 V2000
   -4.3542    0.7777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    1.0796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -0.3493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6471   -1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -1.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
 19 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08544

> <SMILES>
[H][C@@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.336612001287037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.134048818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
309.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

$$$$


name: SH4
definition_checksum: ffb862fbd83b40f1ec69982f50689af8
format: sdf
definition:
SH4
  Mrv0541 02241214102D          

 24 25  0  0  0  0            999 V2000
    0.1221   -0.2078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1221    0.6172    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.1221    1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    0.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -2.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -3.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  6  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  5 24  1  6  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08545

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

> <INCHI_KEY>
InChIKey=YPTMOJMDCPUCJT-CYBMUJFWSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.508954357615025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.105169613

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H19NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((1R)-1-phenylethyl [(4-acetamidophenyl)methyl]phosphonate)

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.559072894

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
332.3108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.360296679239639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8861288810642596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.386007341004984

> <JCHEM_POLAR_SURFACE_AREA>
78.46000000000001

> <JCHEM_REFRACTIVITY>
89.1694

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-((1R)-1-phenylethyl (4-acetamidophenyl)methylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE

$$$$


name: SHY
definition_checksum: 9520d20533701e7b564cbe974e2bc168
format: sdf
definition:
SHY
  Mrv0541 02241214102D          

 38 43  0  0  0  0            999 V2000
   -3.3396    1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    0.8482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794    1.3332    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3344    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594    2.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4143    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.8482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4919    0.0636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7469   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -1.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.0636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -3.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495   -2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    0.0636    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  6  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  1  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  6  0  0  0
 13 35  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  6  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  1  0  0  0
 17 18  1  0  0  0  0
 17 33  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08546

> <SMILES>
[H][C@]1(O)C[N@]2[C@@]([H])(C1)[C@]1([H])C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@]1([H])[C@]2([H])C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=CETLUACQMGBMFH-ZALSBGIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01538712051795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
448.174669898

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aS,4R,7R,8aS,8bR)-2-(2H-1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3522405213333342

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
448.4712

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.943271740699213

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.831535760862248

> <JCHEM_PKA_STRONGEST_BASIC>
11.482757239811018

> <JCHEM_POLAR_SURFACE_AREA>
129.18000000000004

> <JCHEM_REFRACTIVITY>
128.2059

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3aS,4R,7R,8aS,8bR)-2-(2H-1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE

$$$$


name: SIH
definition_checksum: 5a2ef3eb6439cc75b512a81aca89f80b
format: sdf
definition:
SIH
  Mrv0541 02241214102D          

 36 39  0  0  0  0            999 V2000
   -1.6133    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.8847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8989   -0.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6133    0.3528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1844    0.3528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1844    1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1844   -1.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0129   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -1.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2837   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -1.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -0.8727    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 16  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 34  1  1  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 35  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  1  0  0  0
 19 36  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  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  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08547

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=JBBNFGYRYNBDIH-DBGGZKJISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.93648165617773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.23553882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,2R,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1058277610000014

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
430.5339

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.874491425143244

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215303441711576

> <JCHEM_PKA_STRONGEST_BASIC>
-4.832215255012415

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
114.34259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,2R,10S,11S,14S,15S,17R)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-17-yl]oxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE

$$$$


name: SIL
definition_checksum: 3e58aecdde699e2d35ba7fe021af0060
format: sdf
definition:
SIL
  Mrv0541 02241214102D          

 19 19  0  0  0  0            999 V2000
   -3.7023   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -1.2414    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.9970   -1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -0.8289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8142   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6211    0.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720   -0.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  6  0  0  0
  7 18  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08548

> <SMILES>
[H][C@]1(CO[P@](O)(=O)CCCCC=C)COC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=BUTLRPVAJSANIT-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.8177766649449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.128310358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7172988756666667

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
278.2818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641237843688154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066660582349192

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
69.36560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE

$$$$


name: SK2
definition_checksum: 0b1a14536bc3826161350eaea22547db
format: sdf
definition:
SK2
  Mrv0541 02241214102D          

 30 32  0  0  0  0            999 V2000
   -4.6808    0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.4448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519    0.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    0.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -0.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0349   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  6  0  0  0
 12 17  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  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
 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
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 29  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>
DB08549

> <SMILES>
[H][C@]1(CC2=C(CN1C(=O)OCC1=CC=CC=C1)C=C(NS(O)(=O)=O)C=C2)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=MFDBNNQUDZFSES-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1059652334328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
419.115106109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
1.1238234563333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
419.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.032104383096875

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3696324486545723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.356872965518974

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998

> <JCHEM_REFRACTIVITY>
104.88900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-[(benzyloxy)carbonyl]-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER

$$$$


name: SKA
definition_checksum: 3fa79f96b36a50186731b80d34bc13e3
format: sdf
definition:
SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    0.0000 Cl  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 11  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08550

> <SMILES>
ClC1=CC=C2CCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2

> <INCHI_KEY>
InChIKey=WFPUBEDBBOGGIQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.817266838952193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.011204707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.7795725046666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
202.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.351108045251497

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
52.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE

$$$$


name: SM2
definition_checksum: b2078518f464a0e4ba34929fad04c0b1
format: sdf
definition:
SM2
  Mrv0541 02241214102D          

 23 24  0  0  0  0            999 V2000
   -2.9889    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    2.2069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7190    0.7388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    0.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08551

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=HQLQTGGLHBYZSA-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.805303299935247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
319.068573719

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14BNO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.3004000000000002

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
319.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.571876625795216

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.031753037706451

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9934349118594312

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
76.5311

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID

$$$$


name: SM3
definition_checksum: 8af5a411296d298072b57b4a69c3d7a6
format: sdf
definition:
SM3
  Mrv0541 02241214102D          

 20 21  0  0  0  0            999 V2000
   -1.4872   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -1.1386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    0.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.3766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0647   -0.3379    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897   -0.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 20  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08552

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=LGJCDEZMANATFA-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.591906260389976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
275.078744475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14BNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.7844999999999995

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
275.131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.723656644878893

> <JCHEM_PKA_STRONGEST_BASIC>
-2.993419493667183

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
69.27490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-phenyl[2-(thiophen-2-yl)acetamido]methylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID

$$$$


name: SM5
definition_checksum: 89579f169baa12d7baf7319607fe9194
format: sdf
definition:
SM5
  Mrv0541 02241214102D          

 28 32  0  0  0  0            999 V2000
    2.0216    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -2.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8 26  1  0  0  0  0
  8  3  2  0  0  0  0
 10 20  2  0  0  0  0
 10  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 17  5  1  0  0  0  0
 18 19  1  0  0  0  0
 18  1  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  2  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 13  1  0  0  0  0
 23  1  1  0  0  0  0
 24  7  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08553

> <SMILES>
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+

> <INCHI_KEY>
InChIKey=KWEFZSZCLBHIEQ-YYADALCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92770511586251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
373.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.1530695147410468

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
373.4509

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.371469883086005

> <JCHEM_PKA_STRONGEST_BASIC>
10.130108533169173

> <JCHEM_POLAR_SURFACE_AREA>
75.33

> <JCHEM_REFRACTIVITY>
120.35069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

$$$$


name: SN0
definition_checksum: 33e6c59171bf940a2f34050928d99141
format: sdf
definition:
SN0
  Mrv0541 02241214102D          

 16 15  0  0  0  0            999 V2000
   -0.4122    0.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4122    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  6  0  0  0
  1 16  1  6  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  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
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08554

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=HRAPDLBXHOBAKA-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.297235772040313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
217.095022595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.03208909533333323

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
217.2191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475294404898709

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6378074053557055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4793980277288008

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
49.9594

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carboxypropanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-CARBOXYPROPANOYL)-L-NORVALINE

$$$$


name: SNB
definition_checksum: 462009d40beb06b5fe3c0d140cc42bf0
format: sdf
definition:
SNB
  Mrv0541 02241214102D          

 20 22  0  0  0  0            999 V2000
   -1.5371    0.1863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    0.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -2.2887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.0512    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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  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
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08555

> <SMILES>
COC1=CC2=C(C=C1Cl)C(=NCC2)C1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3

> <INCHI_KEY>
InChIKey=IKGXHBGCVQTQBH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.318412986977975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
348.986904397

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13BrClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.923950974666666

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
350.638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.208038004713063

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
85.78770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE

$$$$


name: SNH
definition_checksum: 488760b282d3c3534eaf42a6a3d768ff
format: sdf
definition:
SNH
  Mrv0541 02241214102D          

 28 30  0  0  0  0            999 V2000
    0.3360    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.2917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.9141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -1.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    3.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    5.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    4.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 21  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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08556

> <SMILES>
CC(=O)C1=CC=C(S1)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2C)=C(S1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)

> <INCHI_KEY>
InChIKey=CMHHNHDPPWDNAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68991758544377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.026884729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17NO5S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-acetylthiophen-2-yl)-3-[(2,4-dimethylbenzene)sulfonamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.169384586666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
435.537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.507811203829159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8044712808434693

> <JCHEM_PKA_STRONGEST_BASIC>
-7.802493594821183

> <JCHEM_POLAR_SURFACE_AREA>
100.53999999999999

> <JCHEM_REFRACTIVITY>
109.11580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-acetylthiophen-2-yl)-3-(2,4-dimethylbenzenesulfonamido)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID

$$$$


name: SNX
definition_checksum: 225dc82274d5b3cf3bc2423f3efd7128
format: sdf
definition:
SNX
  Mrv0541 02241214102D          

 28 31  0  0  0  0            999 V2000
   -0.4730    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    2.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08557

> <SMILES>
COCCNC1=CC(=CC=C1C(N)=O)N1C2=C(C3=CC=CC=C13)C(=O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)

> <INCHI_KEY>
InChIKey=XQKFKSJUBJPOLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99371663356624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
377.173941617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3,4,9-tetrahydro-1H-carbazol-9-yl)benzamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
1.8861

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
377.4363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.169822362719913

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.320055036860758

> <JCHEM_PKA_STRONGEST_BASIC>
2.2812736469989066

> <JCHEM_POLAR_SURFACE_AREA>
86.35

> <JCHEM_REFRACTIVITY>
120.754

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-methoxyethyl)amino]-4-(4-oxo-2,3-dihydro-1H-carbazol-9-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide

$$$$


name: SOG
definition_checksum: fff8bd8f204c8977b869656d8b08f080
format: sdf
definition:
SOG
  Mrv0541 02241214102D          

 25 25  0  0  0  0            999 V2000
    1.7331    0.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4477    0.5707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1621    0.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1621   -0.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477   -1.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4477   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.5707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.3749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  1  0  0  0
  1 19  1  0  0  0  0
  1 21  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  6  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  3 17  1  1  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  4 24  1  1  0  0  0
  5  6  1  1  0  0  0
  5 19  1  0  0  0  0
  5 25  1  6  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08558

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=CGVLVOOFCGWBCS-RGDJUOJXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60400808022647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
308.165744696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.4199742066666667

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
308.434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363185057099408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481976469127748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
79.12159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL

$$$$


name: SOX
definition_checksum: ecbb869e902d5d9a40c7c4c1b13a5e6b
format: sdf
definition:
SOX
  Mrv0541 02241214102D          

 28 30  0  0  0  0            999 V2000
   -0.9005    0.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    0.2644    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2925    0.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5475    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    1.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.8155    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -0.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3171   -0.5606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9005   -1.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909   -0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  1  0  0  0
  4  8  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  6  0  0  0
 11 26  1  1  0  0  0
 12 13  1  0  0  0  0
 12 27  1  1  0  0  0
 13 14  1  6  0  0  0
 13 28  1  1  0  0  0
 14 15  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
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08559

> <SMILES>
[H][C@@]1(NC(=O)CC2=CC=CC=C2)C(=O)[N@]2[C@]1([H])[S@@]([H])(O)C(C)(C)[C@]2([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=WMPGEOZLAYOFHH-MBNYWOFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04395895235703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
352.10929245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.06799999999999917

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
352.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.905662872317855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3450121296948234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.643815832914813

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
85.85470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-4-hydroxy-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4$l^{4}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLACETAMIDE

$$$$


name: SP0
definition_checksum: 3d6850ea940d71edf43776e577abcd54
format: sdf
definition:
SP0
  Mrv0541 02241214102D          

 28 31  0  0  0  0            999 V2000
    1.0237    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    3.6410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.1660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    0.7535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -2.7931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.5564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112    0.4634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.5055    0.0000 C   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
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  8  9  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08560

> <SMILES>
FC1=CC=C(C=C1)N1N=C(C=C1NS(=O)(=O)C1=CC=CC(F)=C1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H

> <INCHI_KEY>
InChIKey=GULUFDCOGAXLEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.619848128192366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
417.041724465

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H13F2N3O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-[1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.731648215

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
417.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.311940100091153

> <JCHEM_PKA_STRONGEST_BASIC>
1.417060077819578

> <JCHEM_POLAR_SURFACE_AREA>
63.99

> <JCHEM_REFRACTIVITY>
102.59209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-N-[2-(4-fluorophenyl)-5-(thiophen-2-yl)pyrazol-3-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE

$$$$


name: SP6
definition_checksum: 7ce9894db886180841c168004946f278
format: sdf
definition:
SP6
  Mrv0541 02241214102D          

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    1.2351    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3786    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2351   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    0.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 27  1  0  0  0  0
  2 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08561

> <SMILES>
O=C(OCC1=CC=CC=C1)C1=CN2C(S1)=CC(=O)N(CC1=CC=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2

> <INCHI_KEY>
InChIKey=PLBINCOCFGQAJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88490966000125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
392.0830777

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 6-benzyl-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.9597723750000005

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.428

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.163599808072801

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
116.67500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl 6-benzyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE

$$$$


name: SPB
definition_checksum: 8e8b7dd764018172c4907115e1b8b4d7
format: sdf
definition:
SPB
  Mrv0541 02241214102D          

 23 24  0  0  0  0            999 V2000
   -2.7012   -2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -2.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.1654    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  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
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08562

> <SMILES>
OC(=O)CCCC(=O)NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

> <INCHI_KEY>
InChIKey=FTXJWRRYLLRFMG-MDZDMXLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03523360866031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8202286306666657

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
309.3591

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.260422702206796

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2113666546389155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8357718615880363

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
91.87009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID

$$$$


name: SR2
definition_checksum: c720f44737e95ec2b54d96ec8ab77c0a
format: sdf
definition:
SR2
  Mrv0541 02241214102D          

 27 29  0  0  0  0            999 V2000
   -4.4305   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -1.3899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.5649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.9101    0.0000 C   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  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08564

> <SMILES>
CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+

> <INCHI_KEY>
InChIKey=ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.293448236335664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.085122934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20BrN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.036812215666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
426.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.94652386524129

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356229480532253

> <JCHEM_PKA_STRONGEST_BASIC>
8.806167647036608

> <JCHEM_POLAR_SURFACE_AREA>
70.14999999999999

> <JCHEM_REFRACTIVITY>
113.90869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

$$$$


name: SRB
definition_checksum: 6203d4fa134ae0bdf51771ccc95f001a
format: sdf
definition:
SRB
  Mrv0541 02241214102D          

 21 22  0  0  0  0            999 V2000
    0.3057   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -2.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    0.7448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8377    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    1.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    1.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.1573    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.4528    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 11  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 10  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  1  0  0  0
 12 21  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08565

> <SMILES>
[H][C@@](CC1=C2C=CC=CC2=CC=C1)(NC(C)=O)[B-](O)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m0/s1

> <INCHI_KEY>
InChIKey=XDFLCBUAVBYWFW-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.23633526274414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.125063503

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C14H17BNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.2342000000000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
274.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178174640098774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737057154708218

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46272684458124436

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
71.4329

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID

$$$$


name: SRD
definition_checksum: e3f7386e482d2461b9c5db881304f8cb
format: sdf
definition:
SRD
  Mrv0541 02241214102D          

 21 22  0  0  0  0            999 V2000
    0.2887   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -2.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8547    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    1.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    2.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    1.2623    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.5578    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 11  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 10  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  6  0  0  0
 12 21  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08566

> <SMILES>
[H][C@](CC1=C2C=CC=CC2=CC=C1)(NC(C)=O)[B-](O)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m1/s1

> <INCHI_KEY>
InChIKey=XDFLCBUAVBYWFW-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.468148346664982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.125063503

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C14H17BNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.2342000000000004

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
274.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.178174640098774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737057154708218

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46272684458124436

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
71.4329

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID

$$$$


name: SRE
definition_checksum: 81d992c3dcb72b5e44e24b788155350a
format: sdf
definition:
SRE
  Mrv0541 02241214102D          

 22 24  0  0  0  0            999 V2000
    0.4613   -3.6224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.7974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -0.3224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1758    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4613    2.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  1  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08567

> <SMILES>
[H][C@@]1(CC[C@@]([H])(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12)NC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44646010791219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.073804963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17Cl2N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
306.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.74100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertraline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

$$$$


name: SS3
definition_checksum: 62d86e5f1c2cebf70c49f61d9a9b2f0f
format: sdf
definition:
SS3
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
   -3.4160    2.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.8392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    3.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.3316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -3.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -1.4608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1404   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -1.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -1.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  2  0  0  0  0
 10  7  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15  5  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20 23  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  2  0  0  0  0
 24 14  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 25 28  1  1  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08568

> <SMILES>
[H][C@@](N)(COC1=CC(=CN=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=BPNUQXPIQBZCMR-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40749548418759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.9754771103333324

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
358.4363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014537899384

> <JCHEM_PKA_STRONGEST_BASIC>
9.285642039559258

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
107.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2S)-2-amino-3-phenylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE

$$$$


name: SS4
definition_checksum: 2d2e9de214b9dbbc4285dc3affea16d8
format: sdf
definition:
SS4
  Mrv0541 02241214112D          

 29 32  0  0  0  0            999 V2000
   -3.3702    2.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    3.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -4.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6717   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717   -5.3272    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  8 28  1  0  0  0  0
 10 20  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  2  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08569

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(NN=C2C)C=C1)CC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=VLPMRZSKJUTRBQ-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.09271352895492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
436.089873961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21BrN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.744229735666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
437.332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.173014456117688

> <JCHEM_PKA_STRONGEST_BASIC>
9.279285926973882

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
114.71750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE

$$$$


name: ST1
definition_checksum: 2ef5b419c277060ed14f46870f74df53
format: sdf
definition:
ST1
  Mrv0541 02241214112D          

 17 17  0  0  0  0            999 V2000
    3.2484    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -1.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.2909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3905    1.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -0.1216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8194    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08570

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)

> <INCHI_KEY>
InChIKey=JIDRTCHFBHJIDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87897912520857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
240.038235998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-3-hydroxy-5-nitrobenzoic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5049579590000001

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
240.1696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.70937624053918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6092939019598713

> <JCHEM_PKA_STRONGEST_BASIC>
-4.700181614144102

> <JCHEM_POLAR_SURFACE_AREA>
132.45

> <JCHEM_REFRACTIVITY>
57.4828

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-3-hydroxy-5-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID

$$$$


name: ST2
definition_checksum: b3eb0597f0cedd56aa26f44e345f8c76
format: sdf
definition:
ST2
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
    1.9498    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08571

> <SMILES>
CC(=O)NC1=C(N)C=C(C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)

> <INCHI_KEY>
InChIKey=CALDTVBHJMBRTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.96530234413313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-acetamido-5-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.2639521843333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
210.1867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.086280581878801

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6539204857141145

> <JCHEM_PKA_STRONGEST_BASIC>
2.155935112795518

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
54.85850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-acetamido-5-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID

$$$$


name: ST8
definition_checksum: 574250dc402ea98126aebef1b92deb6e
format: sdf
definition:
ST8
  Mrv0541 02241214112D          

 27 29  0  0  0  0            999 V2000
    0.4866    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    4.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    1.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    0.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    4.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08572

> <SMILES>
NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C(N=O)C(N)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)

> <INCHI_KEY>
InChIKey=YBKLJTXDSBEVRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07125779515761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
370.1753386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.06339672

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
370.4057

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.686651082810524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61072543531739

> <JCHEM_PKA_STRONGEST_BASIC>
3.7187750393864754

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
103.3419

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE

$$$$


name: STC
definition_checksum: 82de4819ac3d1ee12fec99d97033636d
format: sdf
definition:
STC
  Mrv0541 02241214112D          

 19 20  0  0  0  0            999 V2000
    0.4600    0.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.2456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.2294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -2.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -1.8364    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
  7  8  1  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08573

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)

> <INCHI_KEY>
InChIKey=YRWKEEDITQJPCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.296938051403334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.958326836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8ClNO4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6354200573333335

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
317.769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3523671290052555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.061945587620957

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
71.8411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: STF
definition_checksum: cad244be42c04a8793a3ddfca852f49b
format: sdf
definition:
STF
  Mrv0541 02241214112D          

 19 20  0  0  0  0            999 V2000
   -0.9464   -0.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2789   -1.1206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -2.5727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    2.2518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.1248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.5537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -0.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  1  0  0  0
  1 19  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08574

> <SMILES>
[H][C@]1(CC2=CC=C(C=C2)C(F)(F)F)SC(S)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=HBYVUUWMCCSRBI-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.081509217955528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.999939878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8F3NOS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.7061899993333327

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
291.313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.656551622851751

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6484429099534745

> <JCHEM_PKA_STRONGEST_BASIC>
-5.089512841010906

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
67.07490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-5H-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE

$$$$


name: STS
definition_checksum: b6d9d21ec29498e6dae500a89c9ca6d8
format: sdf
definition:
STS
  Mrv0541 02241214112D          

 20 22  0  0  0  0            999 V2000
   -2.2841   -1.4845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.7701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2216   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -1.1826    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -1.2758    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 13  1  6  0  0  0
  3 20  1  6  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08575

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

> <INCHI_KEY>
InChIKey=DCUCDCAIOMIBEA-GFCCVEGCSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39073547199405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.106493217

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H16N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
2.9573893049999995

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
270.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325484581975896

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.065600723066384

> <JCHEM_PKA_STRONGEST_BASIC>
5.643108201679179

> <JCHEM_POLAR_SURFACE_AREA>
42.82

> <JCHEM_REFRACTIVITY>
80.21170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08575

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

$$$$


name: STX
definition_checksum: da5eb43fdaf89b289f468a5d6ab57475
format: sdf
definition:
STX
  Mrv0541 02241214112D          

 14 14  0  0  0  0            999 V2000
    0.6225   -2.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08576

> <SMILES>
CNCC(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=CLBJJWUUSJAAPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.96265863387089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.3209296553333335

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
197.2343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.720079075368918

> <JCHEM_PKA_STRONGEST_BASIC>
7.351697336088677

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
53.14099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08576

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

$$$$


name: SU1
definition_checksum: f8e43144cc371218d88f7613c3259e38
format: sdf
definition:
SU1
  Mrv0541 02241214112D          

 22 24  0  0  0  0            999 V2000
    0.7922   -1.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178   -0.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8119    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
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08577

> <SMILES>
CC1=CNC(\C=C2/C(=O)NC3=CC=CC=C23)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

> <INCHI_KEY>
InChIKey=JNDVEAXZWJIOKB-JYRVWZFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.86451357637216

> <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>
3-(4-methyl-2-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.860853716999999

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
296.3205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.290338396874123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1497781489729055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0682404186724104

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
85.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methyl-2-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE

$$$$


name: SX2
definition_checksum: acad9ef0575083aa84bc07dae834b7cc
format: sdf
definition:
SX2
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
   -2.4029    0.9800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -0.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    0.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -0.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  3  1  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
  9  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08578

> <SMILES>
OC(=O)CCC(=O)NC1=CC=C(Br)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

> <INCHI_KEY>
InChIKey=XFYYQDHEDOXWGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.6168016349011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
271.979654811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9BrN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5-bromopyridin-2-yl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.7342751782508292

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
273.083

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.095682913395878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1743558270123247

> <JCHEM_PKA_STRONGEST_BASIC>
2.0925079885534745

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
57.593700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5-bromopyridin-2-yl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

$$$$


name: SX3
definition_checksum: 14966e636821ed709664f5d6c4880598
format: sdf
definition:
SX3
  Mrv0541 02241214112D          

 20 21  0  0  0  0            999 V2000
    0.0891    3.4606    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -1.0769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7688   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0891   -1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -1.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 13 14  1  1  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 17 20  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08579

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

> <INCHI_KEY>
InChIKey=IUPOWBZLJSPZFT-AOOOYVTPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.005579713784304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.068075887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19BrN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.441376697333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
311.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.4382960627037065

> <JCHEM_POLAR_SURFACE_AREA>
46.330000000000005

> <JCHEM_REFRACTIVITY>
78.3382

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

$$$$


name: SX4
definition_checksum: b3ecd22ae9bcb3daabfb55be4b6e3a82
format: sdf
definition:
SX4
  Mrv0541 02241214112D          

 24 26  0  0  0  0            999 V2000
   -1.9064    1.1817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1149    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -3.8774    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.9936    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9 24  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 17 18  1  0  0  0  0
 19 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08580

> <SMILES>
[H][C@]1(CC2=C(Cl)C=CC=C2)CCCN1C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

> <INCHI_KEY>
InChIKey=JEGGWFHNKPRKTO-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.890927337800356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.029103562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18BrClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-{[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]carbonyl}aniline

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.943808448333334

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
393.705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2967042657765266

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
98.63660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-{[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]carbonyl}aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

$$$$


name: SX5
definition_checksum: 5f4f9630226b94e9210c898d50973fe8
format: sdf
definition:
SX5
  Mrv0541 02241214112D          

 27 28  0  0  0  0            999 V2000
   -5.2593   -1.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014   -2.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -1.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -2.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -2.8709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5999   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    1.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1709    2.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.5461    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  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 23  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 24 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08581

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+

> <INCHI_KEY>
InChIKey=JSVSGWHGYIDZFX-TXEJJXNPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25758585272176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.084119881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23BrN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.3328757656666674

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
411.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.630480116014848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.044053993102383

> <JCHEM_PKA_STRONGEST_BASIC>
0.0499156699584582

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
99.39410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid

$$$$


name: SX6
definition_checksum: 69a309cd40a43600aa563bae5c3b6bb3
format: sdf
definition:
SX6
  Mrv0541 02241214112D          

 32 34  0  0  0  0            999 V2000
   -3.3231   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -1.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7521   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -2.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -0.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -2.4764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    0.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    0.4111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8216   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    1.6486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3926    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  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
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 23 28  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  1  0  0  0
 25 26  1  6  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08582

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=C(NC(=O)CCC(=O)N2CCOCC2)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+

> <INCHI_KEY>
InChIKey=DELARNBPJXTDBD-IYBDPMFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0452193132077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
479.14196911

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30BrN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-(morpholin-4-yl)-4-oxobutanamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.754784831666667

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
480.395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.602639273918946

> <JCHEM_PKA_STRONGEST_BASIC>
0.0851575816547715

> <JCHEM_POLAR_SURFACE_AREA>
78.95

> <JCHEM_REFRACTIVITY>
120.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-(morpholin-4-yl)-4-oxobutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide

$$$$


name: SX7
definition_checksum: f28be92cebcc97e0a29a96d4f318fa93
format: sdf
definition:
SX7
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
    0.7036    1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -1.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    0.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    1.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -2.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  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 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08583

> <SMILES>
CCN1N=CC=C1C1=CNC2=NC=C(C=C12)C1=CC(C(=O)N(C)C)=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)

> <INCHI_KEY>
InChIKey=INAGORZAOFUKOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.755752308112434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.185509356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.3399837686666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
374.439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.711946551983182

> <JCHEM_PKA_STRONGEST_BASIC>
3.804844735447296

> <JCHEM_POLAR_SURFACE_AREA>
92.83

> <JCHEM_REFRACTIVITY>
122.31429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[5-(2-ethylpyrazol-3-yl)-7H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

$$$$


name: SX8
definition_checksum: 8e944475ac71ef1b98d0bf0f9903ec11
format: sdf
definition:
SX8
  Mrv0541 02241214112D          

 26 30  0  0  0  0            999 V2000
   -2.7877    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    2.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9452   -1.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250   -1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9328   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08584

> <SMILES>
CN1C=C(C=N1)C1=NN2C(SC3=CC=C4N=CC=CC4=C3)=NN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3

> <INCHI_KEY>
InChIKey=BCZUAADEACICHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.593656182931056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.095314141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13N7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.18411083

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
359.408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.259367042511037

> <JCHEM_POLAR_SURFACE_AREA>
73.79

> <JCHEM_REFRACTIVITY>
123.7361

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline

$$$$


name: SXH
definition_checksum: c9433e752da954ad2c633124c56f9a98
format: sdf
definition:
SXH
  Mrv0541 02241214112D          

 30 29  0  0  0  0            999 V2000
   -6.3387    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.1417    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334    0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9652   -0.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945   -0.4986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6417   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    0.7821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    0.3247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    0.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  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
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  6  0  0  0
 10 11  1  6  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08585

> <SMILES>
[H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCC)C(C)(C)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=KGMBPSVUBJAAEN-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57075811481775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
456.169523244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H33N2O8PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.21800163700000064

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
456.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817310494439367

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938627081173197

> <JCHEM_PKA_STRONGEST_BASIC>
-1.458058657732681

> <JCHEM_POLAR_SURFACE_AREA>
162.26

> <JCHEM_REFRACTIVITY>
109.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate

$$$$


name: SXO
definition_checksum: f47068702fc737c5131a9554a5c36696
format: sdf
definition:
SXO
  Mrv0541 02241214112D          

 32 31  0  0  0  0            999 V2000
   -8.4788    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417    0.0783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047   -0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075    0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -0.5806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7935   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991    0.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145   -0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    0.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747    0.0024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  6  0  0  0
 10 11  1  6  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08586

> <SMILES>
[H][C@@](O)(C(=O)NCCC(=O)NCCSC(=O)CCCCCCC)C(C)(C)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=JIQRMRIKUIPMRV-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.77226203834852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
484.200823372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H37N2O8PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1071389670000005

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
484.544

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817310494333047

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938627081173188

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4580586577326944

> <JCHEM_POLAR_SURFACE_AREA>
162.26

> <JCHEM_REFRACTIVITY>
118.67749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate

$$$$


name: SXX
definition_checksum: 293363956ab0f522ed460fbf2e5422f6
format: sdf
definition:
SXX
  Mrv0541 02241214112D          

 16 16  0  0  0  0            999 V2000
    0.4651   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724   -1.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    3.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  8 16  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  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08587

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+

> <INCHI_KEY>
InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.32322443978962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5171784069999998

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
224.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.405618194181288

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.606694294741961

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604716708653556

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
57.967200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SINAPINATE

$$$$


name: SY1
definition_checksum: 118f4b9829b90a49cc71909789ff1c43
format: sdf
definition:
SY1
  Mrv0541 02241214112D          

 28 31  0  0  0  0            999 V2000
   -2.5299    0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    4.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.0552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0424    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    0.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 27  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  3  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  2  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08588

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(C=CC=C2)C(=O)N1CC1=C(C=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1

> <INCHI_KEY>
InChIKey=OYNURZXTLNNKAP-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38945611437685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.5094731983333327

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
359.4243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.315303154378269

> <JCHEM_POLAR_SURFACE_AREA>
85.72000000000001

> <JCHEM_REFRACTIVITY>
106.6499

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3-yl}methyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE

$$$$


name: SYR
definition_checksum: f50c34d618f43f8669ba91db4ce0da98
format: sdf
definition:
SYR
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
    1.9783    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -0.9096    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08589

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3

> <INCHI_KEY>
InChIKey=ZMXJAEGJWHJMGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.608602303477948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.3578149269999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
212.1993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.440139009291288

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609976595460674

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
52.99060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SYRINGATE

$$$$


name: T12
definition_checksum: 9d021d22ccd9b96f5b9e32256c049fd0
format: sdf
definition:
T12
  Mrv0541 02241214112D          

 32 34  0  0  0  0            999 V2000
   -5.1441    4.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3191    4.6527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9066    5.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    3.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    3.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    4.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    4.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    4.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    3.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353    4.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    5.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    3.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  8  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  9  1  0  0  0  0
  8  9  2  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 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08590

> <SMILES>
CC(C)(C)C(=O)OC1=CC=C2N(CCCO)C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

> <INCHI_KEY>
InChIKey=CEAYRKIZESVQSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79360703957986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.16958452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-hydroxypropyl)-2-[(3-nitrobenzene)amido]-1H-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.975954193333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
440.4492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.923040185321305

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.616397012471067

> <JCHEM_PKA_STRONGEST_BASIC>
2.387848436014488

> <JCHEM_POLAR_SURFACE_AREA>
139.27

> <JCHEM_REFRACTIVITY>
118.18919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-hydroxypropyl)-2-(3-nitrobenzamido)-1,3-benzodiazol-5-yl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE

$$$$


name: T1D
definition_checksum: 7ef3b609fdec585dae141b1f9df87199
format: sdf
definition:
T1D
  Mrv0541 02241214112D          

 22 24  0  0  0  0            999 V2000
    3.8400    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -1.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334    0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  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
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08591

> <SMILES>
COC1=CC=C(C=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)

> <INCHI_KEY>
InChIKey=IGXKSKWHHHYBFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54846187888952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.2934980873333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
318.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.942778577265216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7766801392477376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.953432592774709

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
81.01880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methoxy-5-phenylphenyl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

$$$$


name: T27
definition_checksum: 327243f88c44d438436f674795b528d4
format: sdf
definition:
T27
  Mrv0541 02241214112D          

 28 30  0  0  0  0            999 V2000
   -0.9134   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3 26  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 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  3  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08592

> <SMILES>
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

> <INCHI_KEY>
InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7822955093102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
366.4185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.334184948426305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926050194201839

> <JCHEM_PKA_STRONGEST_BASIC>
5.157807076065362

> <JCHEM_POLAR_SURFACE_AREA>
97.41999999999999

> <JCHEM_REFRACTIVITY>
111.7394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilpivirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

$$$$


name: T2D
definition_checksum: 0b04d8a5eb9cc29616f72cff70ff0d40
format: sdf
definition:
T2D
  Mrv0541 02241214112D          

 14 15  0  0  0  0            999 V2000
    0.1876   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.9937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -1.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08593

> <SMILES>
O=C1CN(C2=CC=CC=C2)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

> <INCHI_KEY>
InChIKey=LDCZCUKQWRZSDT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.35912381717708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.025562822

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.19605600899999998

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
212.226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.197411735374363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784945328294248

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.4194

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE

$$$$


name: T2M
definition_checksum: 4e96219ed754b7fad565c0d14b0e8d1a
format: sdf
definition:
T2M
  Mrv0541 02241214122D          

 12 11  0  0  0  0            999 V2000
    1.7345   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08594

> <SMILES>
CN(NC(=O)OC(C)(C)C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)

> <INCHI_KEY>
InChIKey=SWELYBAPJHIOQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.611492773970642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyano-N'-methyl(tert-butoxy)carbohydrazide

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.49277340866666675

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
171.197

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75636019597703

> <JCHEM_POLAR_SURFACE_AREA>
65.36000000000001

> <JCHEM_REFRACTIVITY>
43.94740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyano-N'-methyltert-butoxycarbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE

$$$$


name: T3O
definition_checksum: 8ef26d5c39761ccb3ecbed91ab226195
format: sdf
definition:
T3O
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
    1.2047    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0991    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1205   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0774   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 13 19  2  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
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08595

> <SMILES>
[H][C@]12CC=C(C)[C@]([H])(C1)[C@@]([H])(OC2(C)C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=BBZPJHFECDCNGT-BPUTZDHNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.409839437074158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.744970155333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
258.3554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471950779839526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222029661929717

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.61580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$


name: T3S
definition_checksum: 7d70087a3a323cd9a1c2bdf3c8a01e51
format: sdf
definition:
T3S
  Mrv0541 02241214122D          

 25 27  0  0  0  0            999 V2000
   -1.0390    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    0.2872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0574   -0.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0621    0.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.9823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2874   -1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -3.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -0.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  6  0  0  0
  9 13  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 25  1  6  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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>
DB08596

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CN1CCCCC1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=GMOUOGHZJCSNOZ-YNEHKIRRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58738345032174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.168856239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N3O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.22581456196198355

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
309.3608

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.041631491871122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98247925823977

> <JCHEM_PKA_STRONGEST_BASIC>
8.657616909341451

> <JCHEM_POLAR_SURFACE_AREA>
82.11000000000001

> <JCHEM_REFRACTIVITY>
79.28079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-deoxy-5'-piperidin-1-ylthymidine

$$$$


name: TAK
definition_checksum: 5fce7221603b855d93f87b815229ad3b
format: sdf
definition:
TAK
  Mrv0541 02241214122D          

 30 34  0  0  0  0            999 V2000
    2.6933   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -1.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369   -0.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    3.3547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08597

> <SMILES>
C(CN1CCCCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2

> <INCHI_KEY>
InChIKey=XHBVYDAKJHETMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7460924685706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.441090306333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
399.4882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80772156600871

> <JCHEM_POLAR_SURFACE_AREA>
55.55

> <JCHEM_REFRACTIVITY>
128.5134

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

$$$$


name: TB9
definition_checksum: c0b00c13280d824243ecfb9bbec198db
format: sdf
definition:
TB9
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
   -1.4676   -2.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -3.1109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5156    0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.0527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502   -1.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  8 16  1  1  0  0  0
  8 22  1  6  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  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08598

> <SMILES>
[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=CC(Cl)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=RCSLUNOLLUVOOG-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61199550182269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.063070255702881

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
321.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.106357303768634

> <JCHEM_PKA_STRONGEST_BASIC>
6.555200335496041

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

$$$$


name: TBL
definition_checksum: 6e10cf77958f80b8b43ce9b716f277cb
format: sdf
definition:
TBL
  Mrv0541 02241214122D          

 18 18  0  0  0  0            999 V2000
   -0.2088   -0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.1972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6326    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5 18  1  1  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08599

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=XTCIPBHRVYICGT-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.369122484844258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.051443221

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-methoxybenzene)sulfonamido]propanoic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6920289363333338

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
259.279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.447335526698089

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6739493402775025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849440685497333

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
60.15430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-methoxybenzenesulfonamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(4-methoxyphenyl)sulfonyl]-D-alanine

$$$$


name: TBO
definition_checksum: 4f891e46fb9bf03241b56f02ddc111da
format: sdf
definition:
TBO
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
   -1.4120   -2.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -3.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -1.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5712    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.9339    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    2.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -1.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  8 16  1  1  0  0  0
  8 22  1  6  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08600

> <SMILES>
[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=C(Cl)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ZNFFMCYSMBXZQU-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.302264455074884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.077432421579406

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
321.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.229831849797066

> <JCHEM_PKA_STRONGEST_BASIC>
6.5347217929229915

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
96.0171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE

$$$$


name: TBY
definition_checksum: f144485ab27d462a4381956bbe338826
format: sdf
definition:
TBY
  Mrv0541 02241214122D          

 13 12  0  0  0  0            999 V2000
    0.3165   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    0.5955    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08601

> <SMILES>
CCCC[Sn](CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;

> <INCHI_KEY>
InChIKey=PIILXFBHQILWPS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.17613934889698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.113472435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributyl-$l^{3}-stannyl

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
3.5287000000000006

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
290.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.415699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributyltin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tributylstannanyl

$$$$


name: TC8
definition_checksum: cef6623a23eea40fc06346ab6581334f
format: sdf
definition:
TC8
  Mrv0541 02241214122D          

 21 23  0  0  0  0            999 V2000
   -1.0434    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.1223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.1223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.7098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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>
DB08602

> <SMILES>
CSC1=NC2=CC=CC=C2C(=O)N1C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3

> <INCHI_KEY>
InChIKey=BFNBJSXMXXQLAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43040664415931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
304.048190052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10F2N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,6-difluorophenyl)-2-(methylsulfanyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.314399531333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
304.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.817433995861511

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
80.41630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

$$$$


name: TCK
definition_checksum: 8f12be28d8b0f478991618ff7066b5b5
format: sdf
definition:
TCK
  Mrv0541 02241214122D          

 22 22  0  0  0  0            999 V2000
   -0.9577    0.8730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    0.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.1586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1327   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    0.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -1.9848    0.0000 Cl  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
  3  1  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  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
 12 11  1  1  0  0  0
 11  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08603

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=RDFCSSHDJSZMTQ-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05600858506551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
332.096140945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-7-amino-1-chloro-S-(4-methylphenyl)-2-oxoheptane-3-sulfonamido

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.6842149412195286

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
332.846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.47033956261632

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.396283372043124

> <JCHEM_PKA_STRONGEST_BASIC>
9.778802862557322

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
84.3488

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-7-amino-1-chloro-S-(4-methylphenyl)-2-oxoheptane-3-sulfonamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide

$$$$


name: TDB
definition_checksum: f22804e3a4dea5d52c7c2cb1662d5351
format: sdf
definition:
TDB
  Mrv0541 02241214122D          

 17 18  0  0  0  0            999 V2000
   -1.6222    1.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.1728    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -0.1728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    0.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08605

> <SMILES>
CCCS(=O)(=O)N1N=CC2=C(C=C(C)S2)B1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=TVXLILKNSPCVRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.332940467109626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
272.046064138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13BN2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-(propane-1-sulfonyl)-1H,2H-thieno[3,2-d][1,2,3]diazaborinin-1-ol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.6950000000000005

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
272.152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0911929667243685

> <JCHEM_PKA_STRONGEST_BASIC>
1.2371095856347079

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
62.851600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-(propane-1-sulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL

$$$$


name: TDI
definition_checksum: 728e1a3744f6dde266385420d6c71555
format: sdf
definition:
TDI
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
    3.1026   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    1.4676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    1.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5085    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1026   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2542   -0.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08606

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C(N)N=CN=C23)C[C@]1([H])CSC

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1

> <INCHI_KEY>
InChIKey=NTHMDFGHOCNNOE-ZJUUUORDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.337826279915085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
293.131030945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.441478671000001

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
293.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.55359060628344

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.468166096099022

> <JCHEM_PKA_STRONGEST_BASIC>
8.709609753371815

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
82.51620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL

$$$$


name: TDZ
definition_checksum: 6f2a583a1a52942f9b6045d3beeef7e1
format: sdf
definition:
TDZ
  Mrv0541 02241214122D          

 32 35  0  0  0  0            999 V2000
    0.1775    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2597   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -0.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -0.1679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5925   -0.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08607

> <SMILES>
[H][C@]1(CC2=CC=C(OC[C@@]3(C)CCC4=C(C)C(O)=C(C)C(C)=C4O3)C=C2)SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1

> <INCHI_KEY>
InChIKey=GXPHKUHSUJUWKP-NTKDMRAZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.211756115400476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.160993669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.495204457666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
441.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.79429140046759

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.61355777563998

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558161720453246

> <JCHEM_POLAR_SURFACE_AREA>
84.85999999999999

> <JCHEM_REFRACTIVITY>
120.99139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE

$$$$


