250653
  -OEChem-10051720563D

 23 23  0     0  0  0  0  0  0999 V2000
    3.1991   -0.2126   -0.2262 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -0.2823    0.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -1.3336   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -1.3311   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.9154   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.3015    0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.2144    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    1.3765    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.0329    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.0441    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.2913    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -1.1180    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.2121   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.0448   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.1562    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    2.3536    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -1.9466    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    2.2084   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -2.1089    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    1.0441   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140    1.3281   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    2.0930   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -1.3801   -0.5098 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

> <INCHI_KEY>
SROHFTOYGFCJAF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4S

> <MOLECULAR_WEIGHT>
215.226

> <EXACT_MASS>
215.025228471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974231769741682

> <JCHEM_AVERAGE_POLARIZABILITY>
20.117414270528656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonamidobenzoic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.00396790633333359

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.245300818653766

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.498990872465225

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
49.9974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$