Mrv1652306131722022D          

 37 40  0  0  1  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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 27 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 18 34  1  0  0  0  0
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 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06673

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)[C@H](N1CCC2=CC(OC)=C(OC)C=C2[C@@H]1CCC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1

> <INCHI_KEY>
DKMACHNQISHMDN-RPLLCQBOSA-N

> <FORMULA>
C29H31F3N2O3

> <MOLECULAR_WEIGHT>
512.573

> <EXACT_MASS>
512.228677355

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.45718296897232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-methyl-2-phenylacetamide

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.865653262333334

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.250731970826855

> <JCHEM_PKA_STRONGEST_BASIC>
7.061157973552437

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
137.6106

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
almorexant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06673

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Almorexant

> <SYNONYMS>
Almorexant

$$$$