Mrv1652309112113502D          

 30 32  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253398

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)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)

> <INCHI_KEY>
FXKFFTMLFPWYFH-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O5S

> <MOLECULAR_WEIGHT>
432.54

> <EXACT_MASS>
432.171893184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11895412271784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-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>
103.78

> <JCHEM_REFRACTIVITY>
113.15889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0253398

> <GENERIC_NAME>
Ilepatril

$$$$