123619
  -OEChem-10051719393D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.1777   -4.0708   -0.0382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.8165   -0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -1.3809    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -1.3265   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.1341    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    3.2042   -1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -1.1058   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -1.1988   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.9279   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.0819    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.0447   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -1.0781    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.9558   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.9891    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2670    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -2.4504   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    0.9309    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    1.9149    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.5450   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383    1.9454   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.3677   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    3.2105    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    3.8055   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    5.1955   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.0638   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.1235    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.9026   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.9616    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -3.3549   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    1.3622    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    1.0710    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.3863   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    1.4264    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    1.4927   -2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109   -1.3742   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    3.7291    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    5.5301   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    5.8892    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    5.2426    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3

> <INCHI_KEY>
MNJVRJDLRVPLFE-UHFFFAOYSA-N

> <FORMULA>
C18H15ClN2O2S

> <MOLECULAR_WEIGHT>
358.842

> <EXACT_MASS>
358.054276131

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00903988110113115

> <JCHEM_AVERAGE_POLARIZABILITY>
36.416912303869715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(4-methanesulfonylphenyl)-6'-methyl-2,3'-bipyridine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.7939253993333337

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.193101752759226

> <JCHEM_PKA_STRONGEST_BASIC>
4.960388315110995

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
95.04450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$