22571
  -OEChem-05112113363D

 54 55  0     1  0  0  0  0  0999 V2000
    1.0866    0.8012    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.3423    2.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    3.5392    0.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.6571   -0.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8397    0.5290    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.2784   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    0.8309   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    0.4857    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.6844   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -1.7657   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4222    0.9575   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    0.6866    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    1.0486    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    0.1038    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -1.3070    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    0.4570   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.7476   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4635    0.4022    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -2.1889    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    0.8433   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    2.4242    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -3.0701   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    0.7335   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -3.5113    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    1.1747   -2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -3.9519    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005    1.1197   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.6807   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669    1.2277    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.4747    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -0.0186   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.0948   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    1.8490   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    0.1510   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.1718    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.5360    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    1.3717    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795   -0.3308    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -2.0873   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -2.0228   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -2.3460   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.2614   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    1.9772   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155    0.8409   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.0730   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.1041    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.8605    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    0.8919   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -3.4133   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5979    0.6910    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -4.1979    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2865   -4.9814    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    1.3779   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3

> <INCHI_KEY>
FMJSMJQBSVNSBF-UHFFFAOYSA-N

> <FORMULA>
C24H27NO2

> <MOLECULAR_WEIGHT>
361.485

> <EXACT_MASS>
361.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42933663199116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.782948684666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.24693222629347

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
118.58350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octocrylene

> <JCHEM_VEBER_RULE>
0

$$$$