23167
  -OEChem-05201910483D

 34 33  0     0  0  0  0  0  0999 V2000
   -2.1422   -0.1318    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -2.0631   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755    2.6546    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601    0.2574    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -0.4495    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.7049    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064    0.5147    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    0.0532    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -0.2418   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.8962    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    0.7118   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.8434   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.0867   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6999   -0.4496   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    1.5019   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    0.8634    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.9526   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -1.0887   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -1.1131    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.3891    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -1.3167   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    1.2013   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.1243    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.7272   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.6961    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445   -0.9115    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -0.8666   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.5388    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -1.5242   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8576    1.3322    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488    1.3729   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7516    0.1502   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672   -1.5218   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5883    0.1758   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

> <INCHI_KEY>
RPQUGMLCZLGZTG-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.2848

> <EXACT_MASS>
209.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.577769446537395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.8262069783333326

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189058682790054

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
59.39170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$