TX5
  Mrv0541 02231217552D          

 35 37  0  0  0  0            999 V2000
   -0.7522    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    4.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0377    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1079    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5905   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1892   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -4.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    4.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  6  0  0  0
  2 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 33  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 34  1  6  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 35  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04796

> <DATABASE_NAME>
drugbank

> <SMILES>
C=C1\C(=C/C=C2/CCC[C@@]3(C)[C@]2([H])CC[C@]3([H])[C@@](C)([H])CC#CC(C)(C)O)C[C@](O)([H])C[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=BUDPDEVHCQIFNU-PUBYVPDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.739690390106134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.297745146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H40O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.091355121333335

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
412.6047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014343994164395

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333249529904766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7003486210687973

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.73989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inecalcitol

$$$$