153
  Mrv0541 02231214282D          

 31 33  0  0  1  0            999 V2000
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    4.5080    0.9517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.2030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.1266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.9872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00153

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
MECHNRXZTMCUDQ-RKHKHRCZSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.798854262612722e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72109432889645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.59

> <JCHEM_LOGP>
7.050558194333334

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
128.88969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00153

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00005; APRD00426

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Ergocalciferol

> <SYNONYMS>
(3β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol; (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol; Activated ergosterol; Ercalciol; Ergocalciferol; Ergocalciférol; Ergocalciferolum; Oleovitamin D2; Viosterol; Vitamin D2; Vitamina D2

> <PRODUCTS>
Aquasol A & D Drops; Cal/mag 2:1 With D; Calcium Chelate Plus Vit D; Calcium Citrate W Vitamin D Tab; Calcium Magnesium 2:1 Tablets With Vitamin D; Calcium Magnesium Avec Vitamine D Et Zinc; Calcium Magnesium Plus Vitamin D Liquid; Calcium Mg and Zn Capsules With Vitamin D; Calcium With Vitamin D2; Calcium With Vitamins C and D Tab; Calcium and Magnesium Citrate With Vitamin D; Chewable Adult Multivitamins With Minerals; Children Pediatric Vitamins Drops; Childrens Chewable Multiple Vitamins Tab; Complete One A Day Tab; D-forte; Deriton; Drisdol; Ergocalciferol; Ergocalciferol (Vitamin D2); Ergocalciferol Capsules,; Formula EC; Infant's Multiple Vitamin Drops; Infants' Vitamin Drops; Insur-all Vitamin Supplement; Kanga-V Multivitamins & Minerals; Kenwood Liquid Supplement; M.V.I. Adult; M.V.I. Pediatric; M.V.I.-12; Magnum-75 Vitamin and Mineral Supplement; Maxi 10 Tab; Maxi 6 Liq; Multiple Vitamin Plus Minerals Tab; Multiple Vitamins; Multiple Vitamins With Iron; Multivitamins W Minerals Extra Strength; Mvc 9 Plus 3 Inj; Mvc 9+4 Inj; Mycelized Childrens Multi-vitamin Liq; Nitro Vites - Tab; Olympian Multi Vit Plus Minerals Tab; Onccor; One A Day Tab; Osto-D2; Paramettes Syrup; Radiostol Cap 50000iu; Sandoz D-forte; Se-Natal; Sopalamine/3b Plus C; Super Vita Vim Multivitamins and Minerals; Swical-energy 3e Age; Tender Age Multi Vitamins; Timed Release Vita-vim Srt; Vege 1 Daily Tab; Vita Vim Multivitamins and Minerals Tab; VitaXyme; Vitalipid N; Vitamin D; Vitamin D 400 I.U. Tablets; Vitamin D2 and K1; Vitamines Pour Bebes Et Enfants; Vitazyme; Zoo Chews

> <INTERNATIONAL_BRANDS>
Deltalin

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