5338
  -OEChem-10051722133D

 33 35  0     0  0  0  0  0  0999 V2000
    1.8022   -2.0277   -0.5440 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -2.7703   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -2.1548   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -2.3259    0.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -1.0522   -0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.3284    1.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    3.7212    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.3165   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -1.4813    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.0275    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.6419   -0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -0.2552   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.1112    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    1.3760    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    1.9904   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412    2.3575    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.1246    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    0.2190   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.9384    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.0463   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    1.4075   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396   -2.7067    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -0.7209    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.3855   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    1.6495    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592    2.7457   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.4583    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.0561   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    1.2298    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.4050   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    2.0514   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    4.4330   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    3.9881    0.9882 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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11464

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

> <INCHI_KEY>
NHZLNPMOSADWGC-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O2S

> <MOLECULAR_WEIGHT>
300.336

> <EXACT_MASS>
300.068096338

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6211672139635632

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46105247713026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.5522752299999998

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.785258458674918

> <JCHEM_PKA_STRONGEST_BASIC>
2.129977305120354

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
79.29650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$