ZED
  Mrv0541 02241214182D          

 24 25  0  0  0  0            999 V2000
    2.0640   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1389    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5514   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5909    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.0603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.2024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  6  0  0  0
 10 23  1  1  0  0  0
 11 19  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  1  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08766

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CS)C(=O)N1C[C@]([H])(C[C@@]1([H])C(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>
InChIKey=UQWLOWFDKAFKAP-WXHSDQCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0279583026345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.080634859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19NO3S2

> <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_MASS>
325.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073526391443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9114758313015803

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2350533894427125

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S

$$$$