Mrv1718012141814162D          

 32 34  0  0  0  0            999 V2000
   -1.4641    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -3.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -3.2165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1786   -3.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -3.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7496    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785    2.8137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1785    3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    1.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8269    1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    0.4961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496   -0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.3211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -3.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 28 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 26  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
 26 18  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
 28 29  1  6  0  0  0
 30 31  1  1  0  0  0
 12 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06410

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
HKXBNHCUPKIYDM-CGMHZMFXSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.57868381353671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.746953121333334

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728633

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
130.36159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hectorol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06410

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxercalciferol

> <SYNONYMS>
(1S,3R,5Z,7E,22E)-9,10-Secoergosta-5,7,10,22-tetraene-1,3-diol; 1-Hydroxyergocalciferol; 1-Hydroxyvitamin D2; 1α-Hydroxyergocalciferol; 1α-hydroxyvitamin D2; Doxercalciferol; Doxercalciferolum; Doxercalciférolum

> <PRODUCTS>
Doxercalciferol; Hectorol

> <INTERNATIONAL_BRANDS>
Hectoral

$$$$