Mrv1572004221605272D          

 32 34  0  0  1  0            999 V2000
    3.7553    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    4.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6132    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3734    2.6896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0408    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    3.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    4.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    4.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    2.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    3.5044    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
 15  1  1  6  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  1  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 18 29  1  1  0  0  0
 15 30  1  1  0  0  0
 18 31  1  6  0  0  0
 19 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019142

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(CSC(=O)C1=CC=CC=C1)C(=O)N1C[C@]([H])(C[C@@]1([H])C(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>
44.24978765966822

> <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>
116.82209999999996

> <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

> <NAME>
Zofenopril

> <CAS>
81872-10-8

$$$$