Mrv1718005221812272D          

 29 30  0  0  0  0            999 V2000
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   -4.2718   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4239    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1309    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1309   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 20 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB11226

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO3/c1-4-6-10-19(5-2)18-29-25(27)23(17-26)24(20-11-8-7-9-12-20)21-13-15-22(28-3)16-14-21/h7-9,11-16,19H,4-6,10,18H2,1-3H3

> <INCHI_KEY>
WAJCJDLRJVDSSD-UHFFFAOYSA-N

> <FORMULA>
C25H29NO3

> <MOLECULAR_WEIGHT>
391.511

> <EXACT_MASS>
391.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49464495265141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
6.6252774190000014

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.827168058220119

> <JCHEM_POLAR_SURFACE_AREA>
59.32

> <JCHEM_REFRACTIVITY>
125.04670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylhexyl methoxycrylene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11226

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Ethylhexyl methoxycrylene

> <PRODUCTS>
Almost Makeup SPF 15; Almost Makeup SPF 18; Sunscreen SPF30

> <INTERNATIONAL_BRANDS>
Solastay S1

$$$$