RE9
  Mrv0541 02241214072D          

 22 23  0  0  0  0            999 V2000
    1.6381    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1390    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  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  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08467

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(O)\C=C(/C)\C=C\C[C@]1(C)CC2=C(CCCC2(C)C)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

> <INCHI_KEY>
HEVXQLBAMFMFKU-IAZPEVBMSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9965105021573172

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60637554410398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
4.668426021666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.54428105410649

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.6212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID

$$$$