Mrv1718009051811462D          

 37 41  0  0  0  0            999 V2000
   -2.5846    2.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7153   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -1.4891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -0.4617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.8302    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 30  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 29  2  0  0  0  0
 14 22  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  1  0  0  0  0
 26 27  1  0  0  0  0
 26 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31  9  2  0  0  0  0
 26 32  1  6  0  0  0
 24 33  1  0  0  0  0
 24 34  1  1  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@@](O)(C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1

> <INCHI_KEY>
QJJBNCHSWFGXML-KEKPKEOLSA-N

> <FORMULA>
C29H29F3N2O2

> <MOLECULAR_WEIGHT>
494.558

> <EXACT_MASS>
494.218112671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.89930563525351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.801098371

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.135029993950607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.242679878920406

> <JCHEM_PKA_STRONGEST_BASIC>
5.203291105302362

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
134.1856

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fagrocorat

> <SALTS>
Fagrocorat hydrochloride

$$$$