910
  Mrv0541 02231215062D          

 33 35  0  0  1  0            999 V2000
    7.9284    4.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2886    1.0653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7701    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.8494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9406    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 33  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00910

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1CC[C@]2(C)[C@]([H])(CC[C@@]2([H])\C1=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(O)(C)C

> <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>
InChIKey=BPKAHTKRCLCHEA-UBFJEZKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.105107330065294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.329045274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H44O3

> <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_MASS>
416.6365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.514647010033443

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81164256580498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0302987747658645

> <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

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Paricalcitol

> <BRANDS>
Zemplar

$$$$