Mrv1902 02061921192D          

 32 34  0  0  0  0            999 V2000
   -1.4641    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -3.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8930   -3.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1786   -3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    2.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7496    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1786    3.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.5713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7496    1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.3163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7496    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 25  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 25 17  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  6  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 21 31  1  0  0  0  0
 12 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00910

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

> <INCHI_KEY>
BPKAHTKRCLCHEA-UBFJEZKGSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06440696063265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.258511421

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514647010033444

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.811642565804979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0302987747658643

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
127.9486

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paricalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00910

> <SECONDARY_ACCESSION_NUMBERS>
APRD01165

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paricalcitol

> <SYNONYMS>
19-Nor-1alpha,25-dihydroxyvitamin D2; Paricalcitol

> <PRODUCTS>
Paricalcitol; Zemplar

$$$$