1197
  Mrv0541 02231215192D          

 14 14  0  0  1  0            999 V2000
    1.6500   -1.6166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4916    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5311    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01197

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=FAKRSMQSSFJEIM-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.720078468093135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
217.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
217.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.09607365334312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018634760841246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.187420826167036

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.63490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captopril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01197

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Captopril

> <SYNONYMS>
Captoprilum; Captopryl; L-Captopril

> <BRANDS>
Acepress; Acepril; Apopril; Capoten; Captolane; Captoril; Cesplon; Dilabar; Garranil; Hipertil; Hypertil; Lopirin; Lopril; Tenosbon; Tensoprel

$$$$