
 CHEMBL561391

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.6648   -9.2417    2.6652 C   0  0  0  0  0
    5.1339   -7.8885    2.2193 C   0  0  0  0  0
    6.3223   -7.7663    1.4832 C   0  0  0  0  0
    6.8154   -6.5340    1.0759 C   0  0  0  0  0
    7.9569   -6.4867    0.3732 N   0  0  0  0  0
    8.4164   -5.2709    0.0024 C   0  0  0  0  0
    7.7939   -4.0612    0.3018 C   0  0  0  0  0
    6.6034   -4.1297    1.0274 C   0  0  0  0  0
    6.0935   -5.3741    1.4286 C   0  0  0  0  0
    4.9055   -5.4827    2.1705 C   0  0  0  0  0
    4.4326   -6.7336    2.5676 C   0  0  0  0  0
    8.3487   -2.7567   -0.0659 C   0  0  0  0  0
    9.0656   -2.0426    0.8135 C   0  0  0  0  0
    9.6496   -0.7359    0.4060 C   0  0  0  0  0
    9.3301   -0.1892   -0.6448 O   0  0  0  0  0
   10.5993   -0.0720    1.3418 C   0  0  0  0  0
   11.3762   -0.7825    2.2629 C   0  0  0  0  0
   12.2269   -0.0957    3.1343 C   0  0  0  0  0
   12.3257    1.2973    3.0909 C   0  0  0  0  0
   11.5772    2.0043    2.1505 C   0  0  0  0  0
   10.7208    1.3221    1.2780 C   0  0  0  0  0
   13.1831    1.8361    4.0090 O   0  0  0  0  0
   13.3041    3.2532    4.0225 C   0  0  0  0  0
    9.9011   -5.3569   -0.8688 Cl  0  0  0  0  0
    3.6057   -9.2236    2.9423 H   0  0  0  0  0
    5.2459   -9.5720    3.5318 H   0  0  0  0  0
    4.7791   -9.9729    1.8580 H   0  0  0  0  0
    6.8864   -8.6591    1.2184 H   0  0  0  0  0
    6.0740   -3.2152    1.2872 H   0  0  0  0  0
    4.3431   -4.5940    2.4486 H   0  0  0  0  0
    3.5155   -6.7982    3.1494 H   0  0  0  0  0
    8.1836   -2.4205   -1.0872 H   0  0  0  0  0
    9.2277   -2.3935    1.8251 H   0  0  0  0  0
   11.3558   -1.8669    2.3132 H   0  0  0  0  0
   12.8239   -0.6524    3.8537 H   0  0  0  0  0
   11.6333    3.0848    2.0670 H   0  0  0  0  0
   10.1418    1.8872    0.5489 H   0  0  0  0  0
   13.9913    3.5219    4.8306 H   0  0  0  0  0
   12.3418    3.7321    4.2321 H   0  0  0  0  0
   13.7325    3.6187    3.0836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561391

>  <PubChem CID>
5752613

>  <Formula>
C20H16ClNO2

>  <Molecular Weight>
337.803000

>  <IUPAC Name>
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=NC(=C(C=C2C=C1)C=CC(=O)C3=CC=C(C=C3)OC)Cl

>  <Isomeric SMILES>
CC1=CC2=NC(=C(C=C2C=C1)/C=C/C(=O)C3=CC=C(C=C3)OC)Cl

>  <InChI Std. ID>
InChI=1S/C20H16ClNO2/c1-13-3-4-15-12-16(20(21)22-18(15)11-13)7-10-19(23)14-5-8-17(24-2)9-6-14/h3-12H,1-2H3/b10-7+

>  <InChI Key>
CUUBGNVRGLJXDQ-JXMROGBWSA-N

