79084
  -OEChem-10051720273D

 12 11  0     0  0  0  0  0  0999 V2000
    1.0643    0.1276    0.0539 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.4102   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.9874    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.9492    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -0.5760   -0.1176 C   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.1058   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.3124   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.9696   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    1.1206    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.2911   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -1.7055   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -0.8963    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  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
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <DATABASE_ID>
DB04050

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3

> <INCHI_KEY>
FFDKYFGBIQQMSR-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.1051

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999993924935

> <JCHEM_AVERAGE_POLARIZABILITY>
8.233911566507595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanopropane

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-1.079078653542612

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.216449107408106

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
30.7842

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$