Mrv1718012141818002D          

 29 31  0  0  0  0            999 V2000
    0.7447    1.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0773    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    2.5336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1573    2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541    0.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4965    0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.2596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948   -2.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    3.2012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577    3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
  6 23  1  1  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13166

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@H](C[C@H]1C(O)=O)SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1

> <INCHI_KEY>
IAIDUHCBNLFXEF-MNEFBYGVSA-N

> <FORMULA>
C22H23NO4S2

> <MOLECULAR_WEIGHT>
429.55

> <EXACT_MASS>
429.106850573

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09891076825835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.308535977333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5040747453014403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2855547348978504

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
116.82210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zofenopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13166

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Zofenopril

> <SYNONYMS>
Zofenil; Zofénopril; Zofenopril; Zofenoprilum

> <SALTS>
Zofenopril calcium

$$$$