86141019
  -OEChem-02051918073D

 35 36  0     0  0  0  0  0  0999 V2000
    2.3584   -0.6197    1.2314 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.6222    1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -0.6765    2.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.3710   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.3212    0.9802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -1.8932    0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    2.7279   -0.9566 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -3.1477   -1.7054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692    0.7870    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.1177    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    0.0543    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.2524   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.0730   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.6173   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.1904   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -0.2279    1.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883   -0.4727    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    3.0172   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -0.4918    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -0.1707   -2.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -2.0845   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.1144    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.5680   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.2693   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.4246   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.2446    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -2.4938    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365   -0.6780   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    3.9153   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -0.7111    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4461   -0.5886   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -0.7717   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.8564   -2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -3.7201   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.3929   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02232

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC2=C(C=NC=C2)S(=O)(=O)NC(N)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O3S/c1-9-3-2-4-10(7-9)16-11-5-6-15-8-12(11)21(19,20)17-13(14)18/h2-8H,1H3,(H,15,16)(H3,14,17,18)

> <INCHI_KEY>
DBBHHKUWIVRBAN-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O3S

> <MOLECULAR_WEIGHT>
306.34

> <EXACT_MASS>
306.078661501

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.958810747175495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)urea

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.87179966749295

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.764239766218438

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.974939427384781

> <JCHEM_PKA_STRONGEST_BASIC>
4.199070827781246

> <JCHEM_POLAR_SURFACE_AREA>
114.18

> <JCHEM_REFRACTIVITY>
77.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-methylphenyl)amino]pyridin-3-ylsulfonylurea

> <JCHEM_VEBER_RULE>
0

$$$$