
 CHEMBL86661

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.4605    0.4095    0.4001 C   0  0  0  0  0
    1.9503    0.2763    0.2883 C   0  0  0  0  0
    2.4581   -0.9739    0.3304 N   0  0  0  0  0
    3.7835   -1.1362    0.2032 C   0  0  0  0  0
    4.6744   -0.0621    0.0203 C   0  0  0  0  0
    6.0588   -0.3318   -0.1244 C   0  0  0  0  0
    6.5615   -1.6369   -0.0663 C   0  0  0  0  0
    5.6650   -2.6810    0.1241 C   0  0  0  0  0
    4.2953   -2.4226    0.2516 C   0  0  0  0  0
    7.9526   -1.8176   -0.2274 N   0  0  0  0  0
    8.6550   -2.9924   -0.0525 C   0  0  0  0  0
    8.2142   -4.0574    0.3618 O   0  0  0  0  0
   10.0958   -2.8468   -0.3968 C   0  0  0  0  0
   10.9228   -3.8853   -0.2022 C   0  0  0  0  0
   12.3449   -3.8250   -0.5521 C   0  0  0  0  0
   13.2545   -3.4230    0.4368 C   0  0  0  0  0
   14.6207   -3.3538    0.1574 C   0  0  0  0  0
   15.0923   -3.6857   -1.1112 C   0  0  0  0  0
   14.1975   -4.0873   -2.1040 C   0  0  0  0  0
   12.8286   -4.1570   -1.8284 C   0  0  0  0  0
   11.7750   -4.6641   -3.1020 Cl  0  0  0  0  0
    4.1221    1.2371   -0.0086 C   0  0  0  0  0
    2.7442    1.4034    0.1215 C   0  0  0  0  0
    5.0100    2.2737   -0.1658 O   0  0  0  0  0
    4.4916    3.5978   -0.1205 C   0  0  0  0  0
    0.1972    1.1498    1.1615 H   0  0  0  0  0
    0.0064   -0.5447    0.6855 H   0  0  0  0  0
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    6.7398    0.5025   -0.2717 H   0  0  0  0  0
    5.9854   -3.7179    0.1599 H   0  0  0  0  0
    3.6108   -3.2570    0.3916 H   0  0  0  0  0
    8.4790   -0.9876   -0.4667 H   0  0  0  0  0
   10.4428   -1.9170   -0.8270 H   0  0  0  0  0
   10.5729   -4.8272    0.2139 H   0  0  0  0  0
   12.9032   -3.1679    1.4342 H   0  0  0  0  0
   15.3175   -3.0452    0.9326 H   0  0  0  0  0
   16.1573   -3.6356   -1.3274 H   0  0  0  0  0
   14.5734   -4.3485   -3.0901 H   0  0  0  0  0
    2.2683    2.3770    0.0911 H   0  0  0  0  0
    5.3352    4.2914   -0.1937 H   0  0  0  0  0
    3.9836    3.7947    0.8295 H   0  0  0  0  0
    3.8292    3.7869   -0.9710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 23  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 39  1  0  0  0
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 25 40  1  0  0  0
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 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86661

>  <PubChem CID>
15133392

>  <Formula>
C20H17ClN2O2

>  <Molecular Weight>
352.818000

>  <IUPAC Name>
(E)-3-(2-chlorophenyl)-N-(4-methoxy-2-methylquinolin-6-yl)prop-2-enamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C=CC3=CC=CC=C3Cl)C(=C1)OC

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=CC=CC=C3Cl)C(=C1)OC

>  <InChI Std. ID>
InChI=1S/C20H17ClN2O2/c1-13-11-19(25-2)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-17(14)21/h3-12H,1-2H3,(H,23,24)/b10-7+

>  <InChI Key>
BEQAHAYZXLYPLS-JXMROGBWSA-N

