Mrv0541 02231218152D          

 34 36  0  0  1  0            999 V2000
    4.5080   -4.2232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    4.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    1.7625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3522    1.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -3.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791   -4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178    4.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
 25  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  6  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  1  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06194

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1

> <INCHI_KEY>
LRLWXBHFPGSUOX-GJQYOBCGSA-N

> <FORMULA>
C29H43FO2

> <MOLECULAR_WEIGHT>
442.6489

> <EXACT_MASS>
442.324708825

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1698975412969344e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.807040321754904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
5.675283882666668

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.902531822194018

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076925590519863

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0918325809723368

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.701

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06194

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elocalcitol

> <SYNONYMS>
Elocalcitol

$$$$