Mrv1652310201622402D          

 27 28  0  0  0  0            999 V2000
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -4.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11696

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

> <INCHI_KEY>
ODUOJXZPIYUATO-UHFFFAOYSA-N

> <FORMULA>
C21H23NO4S

> <MOLECULAR_WEIGHT>
385.48

> <EXACT_MASS>
385.134779399

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.844433215874915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl 2-{2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1748387786666656

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.602205449783416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1102756161343237

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
105.99740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl {2-[(acetylsulfanyl)methyl]-3-phenylpropanamido}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11696

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Racecadotril

> <SYNONYMS>
Racecadotril; Racecadotrilo

$$$$