Mrv0541 02231218162D          

 41 43  0  0  1  0            999 V2000
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    7.8357    0.8440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -0.5818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.2761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -4.2761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.9741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 39  1  0  0  0  0
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  9 40  1  0  0  0  0
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 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06281

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OC)C2=C1C=CC(=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1

> <INCHI_KEY>
CMSGWTNRGKRWGS-NQIIRXRSSA-N

> <FORMULA>
C26H25F9N2O4

> <MOLECULAR_WEIGHT>
600.4733

> <EXACT_MASS>
600.167061143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.914687520698656e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
50.66784643775158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
7.084021431

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7179020924614898

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
128.8897

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06281

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Torcetrapib

> <SYNONYMS>
Torcetrapib

$$$$