5287678
  -OEChem-02092012093D

 48 48  0     0  0  0  0  0  0999 V2000
   -3.0999   -1.2374    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939   -1.7173   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    0.3037    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   -1.0454   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.9749   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.6590    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731    1.0496    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.4233   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    0.9406   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614    2.5430    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412    0.2436    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    0.7660   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    2.2691   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -0.0341    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.4355   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -0.4366    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -0.0804   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    1.3412   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6611   -1.1412    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.9893    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.8044   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.5109   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -1.5028    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3338   -1.2101   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.5306   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -2.3467    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -2.9437   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -1.3814    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -1.1890    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -2.7445    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765    0.9976   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    2.0175   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    3.0508   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    2.8031    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    2.9560    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.7305    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    2.6187    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.8577   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    2.5561   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -1.1120    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.5028   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -1.4989    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    2.0892   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    1.5686    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    1.4969   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -2.1638    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -1.8623    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758   -0.0206   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
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  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
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  8 31  1  0  0  0  0
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  9 32  1  0  0  0  0
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 20 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02914

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-

> <INCHI_KEY>
FWNRILWHNGFAIN-OYUWDNMLSA-N

> <FORMULA>
C20H28

> <MOLECULAR_WEIGHT>
268.4363

> <EXACT_MASS>
268.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.326963736708514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.670876343333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
96.19279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
1

$$$$