5325
  -OEChem-10051719383D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.4009    2.2821    0.1007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    3.1820    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    2.7476   -1.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.7512    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -0.4930    1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.8216   -0.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.7175   -0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.8140   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.4558    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -0.0009   -1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.5319   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -0.7172    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.1737   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.6259    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -1.5280    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.4660   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -0.2538   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.7982    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.7198    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    1.0708    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2573   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556   -0.9864    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.8006   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.3072   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.1095   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786   -2.6927    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -3.6081    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -3.0744    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -2.9787    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -3.3094   -1.1727 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 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O2S

> <MOLECULAR_WEIGHT>
264.304

> <EXACT_MASS>
264.068096338

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5047436709961651

> <JCHEM_AVERAGE_POLARIZABILITY>
26.526884359918615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.518630977

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.991747835123388

> <JCHEM_PKA_STRONGEST_BASIC>
2.0046699509694337

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
68.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$