5336
  -OEChem-10051719253D

 28 29  0     0  0  0  0  0  0999 V2000
    0.0984    2.1440   -0.1214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    3.2723    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.3448   -1.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.5071    0.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.1383   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.2705   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.8476   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    0.7952    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -0.1357   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    0.2115    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.2237   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872   -0.2405    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -1.1713   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996   -0.8496    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -2.0837    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -2.2083   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.0773   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.6688    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.5455    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.1158   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -0.2713    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -1.9319   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.7397    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.9472    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -2.3102    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -2.9846   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.1606   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.1216   -1.9363 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  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00891

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

> <INCHI_KEY>
GECHUMIMRBOMGK-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O2S

> <MOLECULAR_WEIGHT>
249.289

> <EXACT_MASS>
249.057197301

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8525592681273574

> <JCHEM_AVERAGE_POLARIZABILITY>
24.968242879877252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.0087702490000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.23786351979661

> <JCHEM_PKA_STRONGEST_BASIC>
2.1365146953745886

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
65.74720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$