Mrv1652310201622372D          

 45 49  0  0  1  0            999 V2000
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    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2646   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -3.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3955   -2.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -5.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -5.4463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -5.9914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293   -4.4148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -5.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -6.4002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -6.4438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0508    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    2.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 36  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11655

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC(=N1)N(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)[C@H]1CCCN(C[C@H]2CC[C@@H](CC2)C(O)=O)C2=C1C=C(C)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1

> <INCHI_KEY>
IHIUGIVXARLYHP-YBXDKENTSA-N

> <FORMULA>
C31H36F6N6O2

> <MOLECULAR_WEIGHT>
638.659

> <EXACT_MASS>
638.280393401

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.616817357758556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
7.025745919308903

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.340583285469472

> <JCHEM_PKA_STRONGEST_BASIC>
6.107780712910838

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
172.47940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
evacetrapib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11655

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evacetrapib

> <SYNONYMS>
Evacetrapib

$$$$