
 CHEMBL1077817

 75 79  0  0  0  0  0  0  0  0999 V2000
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    9.8560    1.6255    1.1864 N   0  0  0  0  0
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   16.3813   -1.1196   -3.7020 H   0  0  0  0  0
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    8.8468    0.2805   -1.0020 H   0  0  0  0  0
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    7.2616   -0.9972    1.2739 H   0  0  0  0  0
    5.7074    2.1803   -1.8627 H   0  0  0  0  0
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    3.8745    3.5036   -0.8757 H   0  0  0  0  0
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    5.4423    0.9318   -3.5312 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1077817

>  <PubChem CID>
46883297

>  <Formula>
C34H28F6N4O3

>  <Molecular Weight>
654.613000

>  <IUPAC Name>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)acetamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2C(C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2[C@@H](C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H28F6N4O3/c1-3-47-27-12-10-26(11-13-27)44-31(42-29-9-5-4-8-28(29)32(44)46)21(2)43(20-22-7-6-14-41-19-22)30(45)17-23-15-24(33(35,36)37)18-25(16-23)34(38,39)40/h4-16,18-19,21H,3,17,20H2,1-2H3/t21-/m1/s1

>  <InChI Key>
BHIMXMNPLZLBIP-OAQYLSRUSA-N

