Mrv0541 09231419242D          

 31 33  0  0  0  0            999 V2000
    1.4462   -0.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.3298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0097   -0.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2521    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465    0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.8636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 15  2  2  0  0  0  0
  8  3  1  0  0  0  0
 21  3  1  0  0  0  0
  3 31  1  1  0  0  0
  4  7  1  6  0  0  0
 12  4  1  0  0  0  0
  5  7  1  0  0  0  0
  9  5  1  0  0  0  0
 16  5  2  0  0  0  0
  6 11  1  6  0  0  0
 22  6  1  0  0  0  0
 10  8  2  0  0  0  0
 23  8  1  0  0  0  0
  9 13  1  6  0  0  0
 19  9  1  0  0  0  0
 24 10  1  0  0  0  0
 10 12  1  0  0  0  0
 17 11  2  0  0  0  0
 20 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4825

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CC1=C2C=CC=C1)NC(=O)[C@@H](SC(C)=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
FXKFFTMLFPWYFH-RDGPPVDQSA-N

> <FORMULA>
C22H28N2O5S

> <MOLECULAR_WEIGHT>
432.533

> <EXACT_MASS>
432.171892706

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90111236919192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,9S)-9-[(2S)-2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0²,⁷]pentadeca-1(11),12,14-triene-6-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.4116037146666662

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.35832587841135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599314252041095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.536622220279272

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
113.15890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ilepatril

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4825

> <NAME>
Ilepatril

> <CAS>
473289-62-2

> <TYPES>
Drug; Synthetic Compound

$$$$