247
  -OEChem-10051722093D

 19 18  0     0  0  0  0  0  0999 V2000
    1.6647    1.2167   -0.0588 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.9886   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -0.0428   -0.0052 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.4053    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.7338   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -0.4970    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    1.4649   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -0.0141    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    0.0855    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -1.4889    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.8137   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.4850   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.3778   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.0231    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -0.2465    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -1.5790    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.9597    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.7647   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    1.7231   -0.5495 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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB06756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

> <INCHI_KEY>
KWIUHFFTVRNATP-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018175436010126056

> <JCHEM_AVERAGE_POLARIZABILITY>
12.114991959092798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trimethylazaniumyl)acetate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
52.8234

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$