12219
  -OEChem-10051719543D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.5441   -0.4949    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.5057    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -0.1468   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    0.1360   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295    1.1438   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    1.1491    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -1.0870    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.7690    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.7773   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.6184   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    0.7555    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.6367   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7518   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02396

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC

> <INCHI_IDENTIFIER>
InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3

> <INCHI_KEY>
LIWAQLJGPBVORC-UHFFFAOYSA-N

> <FORMULA>
C3H9N

> <MOLECULAR_WEIGHT>
59.1103

> <EXACT_MASS>
59.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997093164953821

> <JCHEM_AVERAGE_POLARIZABILITY>
7.722893849431831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methyl)amine

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.16392948300000007

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53645335179353

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
19.442

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$