6269
  -OEChem-12022215593D

 20 20  0     0  0  0  0  0  0999 V2000
    2.1454    0.0002    0.1033 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.2599    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -1.2596    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.0003   -1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.0000    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -0.0003   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.2080    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -1.2080    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.2078    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -1.2081    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.0004   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    2.1605    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -2.1603    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    2.1553   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.1558   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.8808    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.8801    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -0.0004   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8613   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052   -0.8605   -1.9671 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  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17299

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

> <INCHI_KEY>
LMYRWZFENFIFIT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.21

> <EXACT_MASS>
171.035399708

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4988296282332503e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
16.966871832815116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.0926979749999999

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.456077204492356

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
43.2571

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-toluenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$