XE4
  Mrv0541 02241214172D          

 33 35  0  0  0  0            999 V2000
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    2.1226   -3.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4081   -4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -3.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6937   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -0.2598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0208    0.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6937    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0604    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5702    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1070    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    1.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  1  0  0  0
  2 30  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 31  1  1  0  0  0
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  7  8  1  0  0  0  0
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 14 29  1  6  0  0  0
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 23 24  3  0  0  0  0
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 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08742

> <DATABASE_NAME>
drugbank

> <SMILES>
C=C1\C(=C/C=C2\CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])C#CC#CC(C)(O)C)C[C@](O)([H])C[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

> <INCHI_KEY>
CEEUUHVULXTFGS-BQXVGYHGSA-N

> <FORMULA>
C26H34O3

> <MOLECULAR_WEIGHT>
394.5464

> <EXACT_MASS>
394.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1433606729597732e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
46.98540380889031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.3890426896666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.622072121024194

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06476279990752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148223

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
120.55269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)

$$$$