Mrv1909 02112022482D          

 14 14  0  0  0  0            999 V2000
    0.5874    0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    0.3861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5621   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    0.4013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    0.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4912   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  6  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
 14  1  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02032

> <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-/m0/s1

> <INCHI_KEY>
FAKRSMQSSFJEIM-BQBZGAKWSA-N

> <FORMULA>
C9H15NO3S

> <MOLECULAR_WEIGHT>
217.285

> <EXACT_MASS>
217.077264041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997581494096159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.958192960811637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073653342602

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0186342694223685

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2608266511079553

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.634900000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02032

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epicaptopril

> <SYNONYMS>
(2S)-1-((2R)-2-Methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid; 2-D-Methyl-3-mercaptopropanoyl-L-proline

$$$$