68933
  -OEChem-10061700193D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.6956   -2.2207    0.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -3.1740   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.4977    1.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -1.9760   -0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602    0.1246   -1.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -0.9179    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    3.0913    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.6608    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.3795   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    0.3040    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.8315    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.8667   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803    1.5502    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.8563   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.2261    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    1.1592   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.1485    0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    2.3809    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -2.1033   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.1127   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    0.1079    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    1.0745   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.2939    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.9560   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.1037    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.0705    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    2.8375   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    3.1393    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288    3.7915    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    3.2963   -0.6422 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 16  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 17  2  0  0  0  0
 15 18  1  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>
DB13320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
DZQVFHSCSRACSX-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O2S

> <MOLECULAR_WEIGHT>
264.3

> <EXACT_MASS>
264.068096816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.96331016370892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methylpyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.9006821973333332

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.03437335545577

> <JCHEM_PKA_STRONGEST_BASIC>
2.0216854424164006

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
69.24210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pallidin

> <JCHEM_VEBER_RULE>
0

$$$$