Mrv0541 05041407292D          

 37 39  0  0  1  0            999 V2000
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    6.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  2  0  0  0  0
 18  2  1  6  0  0  0
 19  7  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  1  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 13  1  0  0  0  0
 26  5  1  1  0  0  0
 26 12  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 21 27  1  1  0  0  0
 24 28  1  6  0  0  0
 29 25  1  0  0  0  0
 30 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  9  1  0  0  0  0
 18 33  1  1  0  0  0
 21 34  1  6  0  0  0
 22 35  1  6  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06272

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

> <INCHI_KEY>
DTXXSJZBSTYZKE-ZDQKKZTESA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.6093

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.6044174251821874e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
50.08779370020617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
2.7929602256666675

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.052180234613292

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.344487360726392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6581679197757406

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
123.83059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06272

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Maxacalcitol

> <SYNONYMS>
Maxacalcitol

$$$$