440046
  -OEChem-10051720033D

 15 15  0     0  0  0  0  0  0999 V2000
    1.9481    1.1280   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.9983    0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -1.1481   -0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.6244    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.2161    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.7215   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -0.0534   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.0472    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.4716    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.2543    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    1.8328    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    1.7726   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.4558    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.6382   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.1768   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-]C(=O)C1=[NH+]CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)

> <INCHI_KEY>
RHTAIKJZSXNELN-UHFFFAOYSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.1146

> <EXACT_MASS>
113.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3155153139750355

> <JCHEM_AVERAGE_POLARIZABILITY>
10.81138734712021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.5292144963333332

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9331828370415765

> <JCHEM_PKA_STRONGEST_BASIC>
1.7241099274971199

> <JCHEM_POLAR_SURFACE_AREA>
54.099999999999994

> <JCHEM_REFRACTIVITY>
49.890800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$