5327
  -OEChem-10051719383D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.6325    2.2834    0.1558 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    3.1825    0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    2.7447   -1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.7680    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -0.4700    1.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    0.8394   -0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -2.7432   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    0.8074   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.4476    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.0122   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.6454    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -1.5511   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.7317    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -1.1915   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.5028    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.2336   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -1.4418   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.7684    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.0720   -2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.7415    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    1.0663    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    0.2470   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.0021    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -1.8220   -2.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.2875   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -3.0348    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -2.6627    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -3.5851    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.9362   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.2351   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.7863   -2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -3.0055    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062   -3.3385   -1.4360 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 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  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
 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>
DB01582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(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>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O2S

> <MOLECULAR_WEIGHT>
278.33

> <EXACT_MASS>
278.083746402

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5036958532229254

> <JCHEM_AVERAGE_POLARIZABILITY>
28.801909322826223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.6500011459999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.993568276859255

> <JCHEM_PKA_STRONGEST_BASIC>
1.9977089408222475

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
73.38390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$