6329
  -OEChem-10051719433D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.7154    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    0.0916    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.8349   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -0.9274   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    0.8564    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.7661    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN

> <INCHI_IDENTIFIER>
InChI=1S/CH5N/c1-2/h2H2,1H3

> <INCHI_KEY>
BAVYZALUXZFZLV-UHFFFAOYSA-N

> <FORMULA>
CH5N

> <MOLECULAR_WEIGHT>
31.0571

> <EXACT_MASS>
31.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991709114315974

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8562949268232196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanamine

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.6254588653333333

> <ALOGPS_LOGS>
1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.08103885499396

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
9.918800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$