M29
  Mrv0541 02241213542D          

 17 17  0  0  0  0            999 V2000
   -0.5369   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -0.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -3.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08157

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)

> <INCHI_KEY>
OJBJALUJMRMNIR-UHFFFAOYSA-N

> <FORMULA>
C11H15NO4S

> <MOLECULAR_WEIGHT>
257.306

> <EXACT_MASS>
257.072178663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005965580594592992

> <JCHEM_AVERAGE_POLARIZABILITY>
26.303807474829426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(4-sulfamoylphenyl)propanoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1642955506666666

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22408812344664

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035767220244226

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
63.64220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE

$$$$