248
  -OEChem-10051720353D

 20 19  0     0  0  0  0  0  0999 V2000
    2.1939   -1.0433   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    1.1854   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.0354   -0.0069 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.4031    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -0.7166   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.4957    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    1.4736   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    0.0350    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -1.4893    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    0.0825    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -1.7960   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -0.4864   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.3374   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.0152    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.2387    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5790    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.9601    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    1.7831   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    1.7341   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -0.7869   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  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  1   3   1
M  END
> <DATABASE_ID>
DB04455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KWIUHFFTVRNATP-UHFFFAOYSA-O/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/p+1

> <INCHI_KEY>
KWIUHFFTVRNATP-UHFFFAOYSA-O

> <FORMULA>
C5H12NO2

> <MOLECULAR_WEIGHT>
118.1543

> <EXACT_MASS>
118.086803633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018175436010126056

> <JCHEM_AVERAGE_POLARIZABILITY>
12.522298635930067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxymethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.94

> <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>
37.3

> <JCHEM_REFRACTIVITY>
41.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$