9547998
  -OEChem-10051721253D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8405   -0.2403    0.2601 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    0.6723    1.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.5445    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.1341   -0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.5559   -0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.0775   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8209   -0.0916   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.3942   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.2863    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -0.9730   -0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    1.4446   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.8145   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -0.6328    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.8674   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -0.7669   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.1116    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -1.9193   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051    2.3903    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -1.6380   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    1.5272   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -1.6129    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -0.7426    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781    0.0428    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.6251    1.4876 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  5  1  0  0  0  0
  2 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(NS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)

> <INCHI_KEY>
HXARYYGNSVTEFC-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3S

> <MOLECULAR_WEIGHT>
201.243

> <EXACT_MASS>
201.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999888747586

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84884083167842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethylphenyl)sulfamic acid

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.4231965983333335

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.867293161893894

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9536375685756863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.776921072482175

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
49.62270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$