Mrv1652306231722462D          

 30 32  0  0  1  0            999 V2000
   -1.4201   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5173    1.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2623    2.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    2.5904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9033    1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3242    1.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -0.8556    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
 10  2  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  6  0  0  0
 23 29  1  1  0  0  0
 14 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
BJYLYJCXYAMOFT-RSFVBTMBSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.111801671891726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.513090884666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760735948

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609845417

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1458764899557465

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.28889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tacalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13689

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Tacalcitol

> <SYNONYMS>
Tacalcitol

$$$$