
 CHEMBL27701

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.2209    7.8143    5.6065 C   0  0  0  0  0
    2.2232    6.7026    5.6718 C   0  0  0  0  0
    2.9800    6.4922    4.5699 N   0  0  0  0  0
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    5.9394    9.6000   -1.0335 C   0  0  0  0  0
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    2.5482    9.4899    1.1229 Cl  0  0  0  0  0
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    3.8601   11.1701   -2.4597 C   0  0  0  0  0
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    3.2501   12.4424   -3.0528 C   0  0  0  0  0
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    6.2953   12.7740   -3.6706 C   0  0  0  0  0
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    8.2462   14.5183   -2.5322 O   0  0  0  0  0
    7.6712   16.2616   -1.1097 C   0  0  0  0  0
    6.8557   16.5983   -0.0209 C   0  0  0  0  0
    7.2286   17.6287    0.8483 C   0  0  0  0  0
    8.4358   18.3181    0.6625 C   0  0  0  0  0
    9.2745   17.9402   -0.3980 C   0  0  0  0  0
    8.8970   16.9194   -1.2746 C   0  0  0  0  0
    8.8448   19.4443    1.5818 C   0  0  0  0  0
    9.9950   19.1747    2.2579 F   0  0  0  0  0
    9.0677   20.6069    0.9092 F   0  0  0  0  0
    7.9119   19.7365    2.5307 F   0  0  0  0  0
    7.3536    6.7954    1.3799 Cl  0  0  0  0  0
    3.2989    4.9203    6.8236 C   0  0  0  0  0
    2.3536    5.9376    6.8169 C   0  0  0  0  0
    1.4183    8.5483    6.3937 H   0  0  0  0  0
    0.2083    7.4187    5.7264 H   0  0  0  0  0
    1.2741    8.3294    4.6416 H   0  0  0  0  0
    5.1814    3.0284    6.5742 H   0  0  0  0  0
    6.5451    2.5965    4.5645 H   0  0  0  0  0
    6.2402    3.9976    2.5458 H   0  0  0  0  0
    4.8229    7.7743    3.2437 H   0  0  0  0  0
    3.2986    7.4035    2.3703 H   0  0  0  0  0
    7.7011    8.3990   -0.8441 H   0  0  0  0  0
    6.3566   10.1463   -1.8752 H   0  0  0  0  0
    3.7726   11.9011    0.8850 H   0  0  0  0  0
    2.8773   12.7253   -0.4045 H   0  0  0  0  0
    4.6532   12.8716   -0.2839 H   0  0  0  0  0
    2.2491   12.5743   -2.6225 H   0  0  0  0  0
    3.1056   12.2848   -4.1283 H   0  0  0  0  0
    2.6218   15.2642   -2.4307 H   0  0  0  0  0
    4.7973   16.7661   -1.9594 H   0  0  0  0  0
    5.6858   12.1360   -4.3120 H   0  0  0  0  0
    7.0086   13.3001   -4.3099 H   0  0  0  0  0
    6.8086   12.1879   -2.9070 H   0  0  0  0  0
    5.9306   16.0620    0.1739 H   0  0  0  0  0
    6.5702   17.8884    1.6763 H   0  0  0  0  0
   10.2298   18.4437   -0.5471 H   0  0  0  0  0
    9.5618   16.6388   -2.0887 H   0  0  0  0  0
    3.4111    4.3089    7.7167 H   0  0  0  0  0
    1.7344    6.1225    7.6875 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 46  1  0  0  0
  1 47  1  0  0  0
  2 44  1  0  0  0
  2  3  2  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
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 44 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27701

>  <PubChem CID>
44276666

>  <Formula>
C33H26Cl2F3N3O3

>  <Molecular Weight>
640.484000

>  <IUPAC Name>
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[1-methyl-5-[4-(trifluoromethyl)benzoyl]pyrrol-2-yl]acetamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C(F)(F)F)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C(F)(F)F)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C33H26Cl2F3N3O3/c1-19-7-8-20-5-4-6-28(31(20)39-19)44-18-24-25(34)14-16-26(30(24)35)41(3)29(42)17-23-13-15-27(40(23)2)32(43)21-9-11-22(12-10-21)33(36,37)38/h4-16H,17-18H2,1-3H3

>  <InChI Key>
CUYIJPZNNGZEQQ-UHFFFAOYSA-N

