Mrv0541 02231216572D          

 33 35  0  0  1  0            999 V2000
    4.0115   -3.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -3.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574   -3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -4.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   -2.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608   -2.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1379   -3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -1.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2007   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9032   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5317   -1.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3494   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5391   -2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -2.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177   -1.8631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8257   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4737    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9700    1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.6048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7803    3.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1017    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4231    2.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914    1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03451

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(O)(CC)CCCO[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/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
InChIKey=KLZOTDOJMRMLDX-UWVZFVHNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.070411051691565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
460.355260024

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H48O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.355367686666668

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
460.689

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.820067980894645

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.248519991407232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
137.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3

$$$$