Mrv1718009231815482D          

 21 22  0  0  0  0            999 V2000
    0.6467    0.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0206    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0593    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -1.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3984   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -2.5212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    1.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.6815    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
  6 15  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08766

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1

> <INCHI_KEY>
UQWLOWFDKAFKAP-WXHSDQCUSA-N

> <FORMULA>
C15H19NO3S2

> <MOLECULAR_WEIGHT>
325.446

> <EXACT_MASS>
325.080634859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.027958302522826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.4137539820000002

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073526391148

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9114754743443285

> <JCHEM_PKA_STRONGEST_BASIC>
-1.275879235384934

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
86.68379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zofenoprilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zofenoprilat

> <SYNONYMS>
Zofenoprilat

$$$$