
 MLS000757136

 35 37  0  0  0  0  0  0  0  0999 V2000
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    3.6219   -4.0304   -1.3831 C   0  0  0  0  0
    3.0871   -3.7470   -2.6460 C   0  0  0  0  0
    1.6923   -3.8257   -2.8300 C   0  0  0  0  0
    0.8390   -4.1693   -1.7723 C   0  0  0  0  0
    1.3986   -4.4515   -0.5247 C   0  0  0  0  0
   -0.5449   -4.1879   -2.0301 N   0  0  0  0  0
   -1.5677   -4.4073   -1.1389 C   0  0  0  0  0
   -1.4672   -4.6935    0.0451 O   0  0  0  0  0
   -2.7782   -4.2017   -1.7964 O   0  0  0  0  0
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   -4.8492   -5.8134   -2.6000 N   0  0  0  0  0
    3.9801   -3.3501   -3.7951 C   0  0  0  0  0
    3.8682   -4.1943   -4.8576 F   0  0  0  0  0
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    5.3044   -3.3241   -3.4768 F   0  0  0  0  0
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    4.6961   -3.9758   -1.2109 H   0  0  0  0  0
    1.2821   -3.6005   -3.8136 H   0  0  0  0  0
    0.7864   -4.7301    0.3281 H   0  0  0  0  0
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   -8.2198   -5.9366   -0.7178 H   0  0  0  0  0
   -7.8899   -7.2812   -2.7564 H   0  0  0  0  0
   -5.6857   -7.1578   -3.9219 H   0  0  0  0  0
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  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
MLS000757136

>  <PubChem CID>
342201

>  <Formula>
C17H10ClF3N2O2

>  <Molecular Weight>
366.724000

>  <IUPAC Name>
(5-chloroquinolin-8-yl) N-[3-(trifluoromethyl)phenyl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3)C(F)(F)F

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H10ClF3N2O2/c18-13-6-7-14(15-12(13)5-2-8-22-15)25-16(24)23-11-4-1-3-10(9-11)17(19,20)21/h1-9H,(H,23,24)

>  <InChI Key>
AJQUXBOOWNSFII-UHFFFAOYSA-N

