9994066
  -OEChem-10051721153D

 27 28  0     0  0  0  0  0  0999 V2000
    3.9459   -2.8221    0.4487 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -0.5174   -0.0453 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -1.9585    0.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146    0.3441    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.3608    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -0.1943   -1.6853 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.6058    0.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    0.9176   -0.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    0.0345    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.9156    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    1.3590    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.8496   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    1.7997    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.4091   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    0.7144    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    1.4608   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.1491    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703   -0.4008   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.0662    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -1.8821   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405    2.8350    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.1309   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3426    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389   -0.9968   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900    0.5771   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    2.5214   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498   -0.8282   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  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
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(Cl)=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)

> <INCHI_KEY>
RSNSGNZRUMHXAY-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN4O2S

> <MOLECULAR_WEIGHT>
284.722

> <EXACT_MASS>
284.013473949

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00017950877010409696

> <JCHEM_AVERAGE_POLARIZABILITY>
26.28470502303934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0025368903333336

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.350726342133758

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.742957091115922

> <JCHEM_PKA_STRONGEST_BASIC>
0.10408794370713971

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
68.5679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$