16122582
  -OEChem-10051721153D

 32 32  0     0  0  0  0  0  0999 V2000
    4.5184    0.4280    0.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.7312    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180   -0.0378    1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131    0.0524   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -1.5473   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    2.1299    0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.2032   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.7943   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133    0.0088    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.0439   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.5678   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.6519    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623   -0.1905   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -0.2745    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -0.3959    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    0.5096    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646    1.8472    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.8681    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.8065   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.5890    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.6540   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -0.6765   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -0.8264    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -0.0094   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -0.1596    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -0.0433   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.0724    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.5990    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    2.6588   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501    1.7149    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    2.4198    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    2.4484   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08157

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$