688267
  -OEChem-02112017483D

 29 29  0     1  0  0  0  0  0999 V2000
    2.8743   -1.8190   -1.2619 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0046   -1.0145    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238   -1.8772    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447   -1.4679   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574    0.5297    0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    0.1496    0.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4821    1.2971    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    1.8388   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883    1.6755   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -0.0463    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870    0.5845   -0.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9556   -1.1327   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.4426   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    1.7250    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507   -0.0009    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    2.0748    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    0.9940    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    1.2274   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    2.8753   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.4991   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.5587   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.9927   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    0.0309   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.8633    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    1.3521    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    2.2434    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    2.4669    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024   -2.7211    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -2.3535   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  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  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$