76008
  -OEChem-10051719433D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.8869    0.0610    0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.2368    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    0.4655   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    0.7502    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.5368    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.5032   -0.0064 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.8976   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.8807    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    1.1285    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    1.0910   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    1.3900    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.3988   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915   -1.1567    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -1.1963   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.0147   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  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
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <DATABASE_ID>
DB01826

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3

> <INCHI_KEY>
FSBLVBBRXSCOKU-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.1317

> <EXACT_MASS>
83.073499293

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999993924067

> <JCHEM_AVERAGE_POLARIZABILITY>
10.220776277928707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanobutane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
-0.634509988542612

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.21638704055433

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
35.3852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$