11966181
  -OEChem-03172016023D

 14 14  0     1  0  0  0  0  0999 V2000
   -1.4474   -0.0480   -1.3194 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4016    0.0571    0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -1.1680    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    1.2131   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.0754    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1501    0.6500   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.8026   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387    0.0229   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    2.1218    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    1.4883   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    0.1360    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.8393    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    0.9823   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -1.5211   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
DBMET03079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWAKNKKXGALPNW-BYPYZUCNSA-M/SDF?record_type=3d

> <SMILES>
[O-]C(=O)[C@@H]1CCC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1

> <INCHI_KEY>
DWAKNKKXGALPNW-BYPYZUCNSA-M

> <FORMULA>
C5H6NO2

> <MOLECULAR_WEIGHT>
112.109

> <EXACT_MASS>
112.040402017

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8948361474836964

> <JCHEM_AVERAGE_POLARIZABILITY>
10.291278929053592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-2.2794390733139456

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8219556318598358

> <JCHEM_PKA_STRONGEST_BASIC>
6.073045352102194

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
38.2344

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-1-pyrroline-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$