9926933
  -OEChem-10051721153D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.8192   -0.3319   -0.0635 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -1.3824   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.8204   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0382   -1.6559   -0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.7689   -0.0439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    1.9234    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.7554    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -0.3917    1.6127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390   -0.2559   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.7550    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    0.4283   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.5060   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -0.0081   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.1400   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -1.5968   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -0.8065   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723    1.5674   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.5053    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -1.0655   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.3084   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -1.8692    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -0.8346    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -2.4172   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    1.7573   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    2.8685    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.6765   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    2.5963   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931    1.3101    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -2.0980   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7716   -2.9014   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4285   -1.0736    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -1.3079    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6806    0.3840    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
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 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
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 18 22  1  0  0  0  0
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 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08133

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)

> <INCHI_KEY>
MNHPHKFLWAPNOV-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O3S

> <MOLECULAR_WEIGHT>
316.335

> <EXACT_MASS>
316.06301096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002564676056779275

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29103398920471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.3800735893333331

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.398532642097166

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694699745640452

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5675902412259963

> <JCHEM_POLAR_SURFACE_AREA>
117.93999999999998

> <JCHEM_REFRACTIVITY>
83.39249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$