Mrv1572004061620572D          

 31 33  0  0  0  0            999 V2000
   -0.7423    1.7257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7423    0.9079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0413    1.9836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4579    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4628   -2.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8891   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4579    2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    1.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5 21  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  3  0  0  0  0
  8 11  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 18  3  1  0  0  0  0
 19  1  1  0  0  0  0
  1 20  1  1  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 28 12  1  0  0  0  0
 18 29  1  6  0  0  0
  3 30  1  6  0  0  0
  2 31  1  1  0  0  0
 10  9  1  0  0  0  0
 25  4  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04796

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

> <INCHI_KEY>
HHGRMHMXKPQNGF-WNSNRMDMSA-N

> <FORMULA>
C26H40O3

> <MOLECULAR_WEIGHT>
400.603

> <EXACT_MASS>
400.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.703624843684636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-5-{2-[(1R,3aR,4E,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
3.996074376000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.186891582885519

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669887108185875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7003486210687973

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
121.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-{2-[(1R,3aR,4E,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04796

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Inecalcitol

> <SYNONYMS>
(7E)-19-Nor-9,10-seco-14beta-cholesta-5,7-dien-23-yne-1alpha,3beta,25-triol; Inecalcitol

$$$$