92400
  -OEChem-12141818003D

 52 54  0     1  0  0  0  0  0999 V2000
    2.4258   -0.2034    1.4002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    0.8461    0.9207 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351    3.0671    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.2985   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -0.4591   -0.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -0.1619   -1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.1585    0.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    1.7901   -0.8133 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3253    1.5700    0.9823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2053    1.8009   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.2050    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.6083    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.5084   -0.5424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2404    0.4250   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    2.3413   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    3.7797   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.6654    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448   -0.0436    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -1.6481   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316   -0.4041    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -2.0088   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -0.3810   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -1.3867   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.7347    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238   -2.5570   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497   -2.1841    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -3.8283   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -3.4553    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -4.2774    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    2.5063   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    2.0668    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    2.8085   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    1.1102   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503    1.7356    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.2654    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    1.6556   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699    2.3184   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    3.1929    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    3.7022   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    4.0120   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    4.6494   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -0.5895   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    0.7177    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.1424   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    0.0786    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -2.7736   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -1.6677   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.2209   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -1.5943    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -4.4679   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -3.8084    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -5.2677    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13166

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAIDUHCBNLFXEF-MNEFBYGVSA-N/SDF?record_type=3d

> <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

$$$$