Mrv0541 02231218002D          

 30 32  0  0  0  0            999 V2000
   -2.3571    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6427    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8581    1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8581   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -3.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3425   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -4.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -4.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1524    2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  1  0  0  0
 14 20  1  1  0  0  0
 16 21  1  6  0  0  0
 14 22  1  6  0  0  0
  5 23  1  6  0  0  0
  7 24  1  6  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  1  0  0  0
  6 29  1  1  0  0  0
 25 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04891

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

> <INCHI_KEY>
QSLUXQQUPXBIHH-YHSKWIAJSA-N

> <FORMULA>
C23H36O2

> <MOLECULAR_WEIGHT>
344.5307

> <EXACT_MASS>
344.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.7265000919462e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79493983780377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.429832056333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.881605669087874

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.191367968833884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208251303286344

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.2344

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04891

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Becocalcidiol

> <SYNONYMS>
Becocalcidiol

> <INTERNATIONAL_BRANDS>
Asord

$$$$