4474585
  -OEChem-10051720143D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.6558   -0.1256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6733   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.2722    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.2721   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    0.1030   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.1247   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    1.1246    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  3  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03399

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+]#C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1

> <INCHI_KEY>
JEGVKBYNUPNGJU-UHFFFAOYSA-N

> <FORMULA>
C3H6N

> <MOLECULAR_WEIGHT>
56.0864

> <EXACT_MASS>
56.050024197

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999994629726

> <JCHEM_AVERAGE_POLARIZABILITY>
6.566388139905464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl(methylidyne)azanium

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-1.6016010485426124

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.270003554434673

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
17.459799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$