44266438
  -OEChem-10271711063D

 40 42  0     0  0  0  0  0  0999 V2000
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    4.3759   -1.5246    0.0074 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -2.1006    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   -2.1273   -1.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    4.8095   -0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    0.0672   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    3.0800    1.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.3061   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995   -1.2357   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -1.4405    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -0.0331   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441   -1.3444   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -1.3354    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -1.4113   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.4025    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    1.2479   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -2.4110   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    1.8775   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.1749    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -2.3484   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.8851    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    3.1077   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    3.6617    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246   -1.0962   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    4.9817    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.3208   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -1.3049    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.4324   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.4175    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -3.3779    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    1.4225   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1922   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    0.6616   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    0.6665    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    1.4469    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    3.6074   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042   -0.9800   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970    5.6924   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    5.4060    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    5.6865   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  5 25  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  2  0  0  0  0
  7 21  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
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 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00167

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SCVWZQQMIZJGJY-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3

> <INCHI_KEY>
SCVWZQQMIZJGJY-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O3S

> <MOLECULAR_WEIGHT>
374.841

> <EXACT_MASS>
374.049190753

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.441538875532125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.9766773533333337

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.19718381735298

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165022877304725

> <JCHEM_PKA_STRONGEST_BASIC>
3.8229166554132226

> <JCHEM_POLAR_SURFACE_AREA>
80.15

> <JCHEM_REFRACTIVITY>
96.7467

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$