Mrv1909 05151920582D          

 50 55  0  0  0  0            999 V2000
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   -6.1618    0.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7304    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333    1.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1615   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7301   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4592    3.2871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    2.4569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    2.4711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0217   -0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    0.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -1.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5731   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -1.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  1  1  0  0  0  0
  6 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  1  0  0  0  0
  3  4  2  0  0  0  0
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 12 17  1  0  0  0  0
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 46 47  1  0  0  0  0
  5  6  2  0  0  0  0
 47 48  2  0  0  0  0
 22 23  2  0  0  0  0
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 50 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11399

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC1=CC=CC=C1)C(=O)[C@@H](NC(=O)C1=CC2=C(C=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=C2)N1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1

> <INCHI_KEY>
TUOSYWCFRFNJBS-BHVANESWSA-N

> <FORMULA>
C40H33F3N4O3

> <MOLECULAR_WEIGHT>
674.724

> <EXACT_MASS>
674.250475428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
69.98546071371483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(S)-[benzyl(methyl)carbamoyl](phenyl)methyl]-1-methyl-5-[4'-(trifluoromethyl)-[1,1'-biphenyl]-2-amido]-1H-indole-2-carboximidic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.505859483000002

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.423376203534012

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921269858379679

> <JCHEM_PKA_STRONGEST_BASIC>
0.8540262420752255

> <JCHEM_POLAR_SURFACE_AREA>
86.93

> <JCHEM_REFRACTIVITY>
189.7296000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
slentrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11399

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Dirlotapide

> <SYNONYMS>
Dirlotapide

> <INTERNATIONAL_BRANDS>
Slentrol

$$$$