23087
  -OEChem-10051722443D

 22 21  0     0  0  0  0  0  0999 V2000
    0.0367    0.0792   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    2.1273    0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.4879   -0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.3459   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    0.2732   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.7189   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -0.7935    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.9050   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    0.0969    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7544    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -1.3275   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.9875   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.0029    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.9249    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.8979   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.3451    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.3513   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.4140    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   -1.4459   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.3282    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    1.8381    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.2217    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

> <INCHI_KEY>
JJJFUHOGVZWXNQ-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.403892395283513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.0479323183333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.18905839280526

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
40.98770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$