Mrv1909 02072021182D          

 32 33  0  0  0  0            999 V2000
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   -1.5236    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2381   -3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6899    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.9837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6899    2.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8091    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8091    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5478    2.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002443

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1

> <INCHI_KEY>
WRLFSJXJGJBFJQ-WPUCQFJDSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2938629910064985e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
50.241353113622644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.654346069666669

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.53076846661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9842558878714639

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
125.06059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002443

> <NAME>
Calcifediol hydrate

> <DRUG_DRUGBANK_ID>
DB00146

> <DRUG_NAME>
Calcifediol

> <CAS_NUMBER>
63283-36-3

> <UNII>
P6YZ13C99Q

$$$$