5343
  -OEChem-10061700183D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.7013    2.2800    0.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    3.1721    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    2.7341   -1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.8057    1.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    0.8939   -0.4335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.3613   -0.2102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.8207   -0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.7822   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.6936    0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4135    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.0458   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.4771    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -0.7832    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -1.2425   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -1.6110   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -1.4841    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.1635   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823   -2.7962    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    0.0104   -2.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.8223    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.0387    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.2202   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.6033    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.0603    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.8794   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -3.4901    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -2.6615    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -3.2545    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.3883   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.7248   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.9377   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -3.0894    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -3.4221   -1.3909 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 20  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  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 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  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
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
YZMCKZRAOLZXAZ-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O2S

> <MOLECULAR_WEIGHT>
278.33

> <EXACT_MASS>
278.083746881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.046866440499432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.9113270486712229

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.123049051976725

> <JCHEM_PKA_STRONGEST_BASIC>
4.99758324242454

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
73.78429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
domian

> <JCHEM_VEBER_RULE>
0

$$$$