1712019
  -OEChem-10061700103D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.5956   -0.5666    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -0.6892    1.4294 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4086    0.4337   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -1.8450   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.8223    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.3206   -0.0021 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.2579    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.1254   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    0.1397   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.8346    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    0.0640   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -0.0666   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    2.0285   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    1.4615   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396   -1.3581    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.0342   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.5528    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.8395   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -0.4540    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.8229    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    2.2339   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -1.9106    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    3.0982   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    2.1372    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -2.2301    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.0506   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277   -2.5599    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    1.6949   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554   -0.6055    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  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 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB11115

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)

> <INCHI_KEY>
UVCJGUGAGLDPAA-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O3S

> <MOLECULAR_WEIGHT>
274.29

> <EXACT_MASS>
274.041213364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.726811459533018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-1,3-benzodiazole-6-sulfonic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.13775271764231073

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.706416274194655

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1789356251544234

> <JCHEM_PKA_STRONGEST_BASIC>
4.933898408161153

> <JCHEM_POLAR_SURFACE_AREA>
83.04999999999998

> <JCHEM_REFRACTIVITY>
80.69259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-3H-1,3-benzodiazole-5-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$