VD1
  Mrv0541 02241214152D          

 30 32  0  0  0  0            999 V2000
   -1.4972    3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    3.1836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0682    3.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    3.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3607    3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682    1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.3539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1545   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.5289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8529   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -1.6088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3378   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -2.3934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5558   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    3.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -1.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 27  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 29  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 30  1  6  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08696

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@](C)([H])[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C/C=C1C[C@](O)([H])C(=C)[C@@](O)([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9-/t15-,19+,20-,21+,22+,23+/m0/s1

> <INCHI_KEY>
InChIKey=QSLUXQQUPXBIHH-KXNJMPKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36237379058503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.429832056333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
344.5307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.881605669087872

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.19136796883388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208251303286344

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.23439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4Z,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL

$$$$