5333
  -OEChem-10051719113D

 19 19  0     0  0  0  0  0  0999 V2000
    2.1384    0.0001    0.1038 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    1.2598    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.2596    0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.0003   -1.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -0.0006   -0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.0001    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.2080    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.2079    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.0001   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2079    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -1.2080    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    2.1605    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -2.1603    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    2.1557   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.1560   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.8613   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -0.8606   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    0.8748   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.8762   -0.0613 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  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

> <INCHI_KEY>
FDDDEECHVMSUSB-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2S

> <MOLECULAR_WEIGHT>
172.205

> <EXACT_MASS>
172.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.388470910160892e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24881990064903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.24964936833333337

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.990054903867138

> <JCHEM_PKA_STRONGEST_BASIC>
2.2653256426712796

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
42.91630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$