Mrv1909 03172020022D          

  8  8  0  0  1  0            999 V2000
    0.1683   -3.8091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -3.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1665   -3.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -2.0867    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0866   -4.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  8  4  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DBMET03079

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03079

> <NAME>
1-pyrroline-5-carboxylic acid

$$$$