68194
  -OEChem-09242014143D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.0758   -2.1543    0.3550 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.3942   -2.0298 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -3.3280   -0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.1767    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.7851   -0.7500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.0820    0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    2.5205   -0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.7816    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.8035   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684    0.3370    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -0.5002   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    1.4118   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.2932   -0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.4337    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    1.2993    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    1.6411   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    2.1166    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -2.1572   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -1.6606   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    0.3724    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    0.2648   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    2.2976    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.5326   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    3.0127    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.4347    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    1.5369    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    2.5056   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821    3.3321    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <INCHI_KEY>
KJVQYDYPDFFJMP-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O2S2

> <MOLECULAR_WEIGHT>
269.34

> <EXACT_MASS>
269.029268954

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5405985506689842

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05767556417586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4-methyl-1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.106398100333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.929307651331212

> <JCHEM_PKA_STRONGEST_BASIC>
2.0596498217058468

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
66.86379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$