Mrv1909 01102021002D          

 30 32  0  0  0  0            999 V2000
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   -0.1990   -0.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9066   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2338   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -2.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3851   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0964    2.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15614

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
YUGCAAVRZWBXEQ-WHTXLNIXSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.648

> <EXACT_MASS>
384.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04284615412990994

> <JCHEM_AVERAGE_POLARIZABILITY>
49.02314695880031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-3-[(1Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.067527084333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3144263764392

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029454927

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.29699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
previtamin D3

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Previtamin D(3)

> <SYNONYMS>
Precalciferol; Precholecalciferol; Previtamin D; Previtamin D(3); Previtamin D3

> <PRODUCTS>
Calcemin; Calcemin Advance

$$$$