ZYX
  Mrv0541 02241214192D          

 13 13  0  0  0  0            999 V2000
    1.9519   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08782

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)

> <INCHI_KEY>
FXNSVEQMUYPYJS-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2S

> <MOLECULAR_WEIGHT>
200.258

> <EXACT_MASS>
200.061948328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971946126691565

> <JCHEM_AVERAGE_POLARIZABILITY>
20.438435190799495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.30674309644492587

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.498841458534471

> <JCHEM_PKA_STRONGEST_BASIC>
9.616728215086047

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
51.444300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOETHYL)BENZENESULFONAMIDE

$$$$