3034048
  -OEChem-09231815483D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.4595    0.8627   -1.1984 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    0.7173    1.7596 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -1.2845    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -2.8697    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -2.0653   -1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    0.0940    0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -0.8581    0.8727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5077    1.1599    0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5027   -0.0561    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    1.3935    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -0.1764   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928    0.9897   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4008   -1.9721   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2497    0.8279   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    1.0526   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    0.5822   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    1.5787    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -0.6314   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9995    1.3598    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0155   -0.8500   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460    0.1456    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.2876    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    2.0395    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.6339    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.3124    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743    1.8313   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.0599    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.9302   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -0.0733   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    1.6836   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    1.1039   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.9304   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.1647   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -3.6059   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    2.5365    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608   -1.4189   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.9217    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4916    2.1357    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5190   -1.7956   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -0.0246    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$