Mrv1572004221604472D          

 28 29  0  0  1  0            999 V2000
    8.6033    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    8.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    5.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 16  1  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 19 21  1  6  0  0  0
 22 13  1  4  0  0  0
 22 21  2  0  0  0  0
 23 16  2  0  0  0  0
 24 20  2  0  0  0  0
 25 21  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 19 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM018364

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](CSC(C)=O)(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)/t19-/m1/s1

> <INCHI_KEY>
ODUOJXZPIYUATO-LJQANCHMSA-N

> <FORMULA>
C21H23NO4S

> <MOLECULAR_WEIGHT>
385.48

> <EXACT_MASS>
385.134779399

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87727077459712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(acetylsulfanyl)-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.9944429056666655

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.310935991616692

> <JCHEM_PKA_STRONGEST_BASIC>
1.7146811475327768

> <JCHEM_POLAR_SURFACE_AREA>
75.96000000000001

> <JCHEM_REFRACTIVITY>
106.51909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinorphan

> <JCHEM_VEBER_RULE>
0

> <NAME>
Racecadotril

> <CAS>
81110-73-8

$$$$