
 CHEMBL3299016

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.4974    0.9864    0.3314 C   0  0  0  0  0
   -0.1240    0.6528   -0.2199 C   0  0  0  0  0
    0.2785   -0.7728    0.1598 C   0  0  0  0  0
   -0.8232   -1.8059   -0.0040 C   0  0  0  0  0
   -2.1106   -1.4319   -0.2143 C   0  0  0  0  0
   -2.5400    0.0207   -0.2250 C   0  0  0  0  0
   -3.2557   -2.3582   -0.4323 C   0  0  0  0  0
   -4.4225   -2.0232   -0.5428 O   0  0  0  0  0
   -2.9224   -3.6600   -0.5351 O   0  0  0  0  0
   -0.4680   -3.1460    0.0508 N   0  0  0  0  0
    0.7577   -3.6983    0.3665 C   0  0  0  0  0
    1.7672   -3.0953    0.7070 O   0  0  0  0  0
    0.7404   -5.1862    0.2710 C   0  0  0  0  0
    1.8615   -5.8822    0.5137 C   0  0  0  0  0
    1.9092   -7.3409    0.3885 C   0  0  0  0  0
    1.6603   -8.1358    1.5086 C   0  0  0  0  0
    1.7051   -9.5354    1.4045 C   0  0  0  0  0
    1.4668  -10.3686    2.5121 C   0  0  0  0  0
    1.5237  -11.7547    2.3769 C   0  0  0  0  0
    1.8179  -12.3134    1.1386 C   0  0  0  0  0
    2.0522  -11.4834    0.0388 C   0  0  0  0  0
    2.0017  -10.1002    0.1451 C   0  0  0  0  0
    2.2352   -9.3514   -0.9429 N   0  0  0  0  0
    2.1894   -8.0073   -0.8025 C   0  0  0  0  0
    2.5109   -7.1737   -2.2761 Cl  0  0  0  0  0
   -1.7707    2.0155    0.0719 H   0  0  0  0  0
   -1.4812    0.9263    1.4270 H   0  0  0  0  0
    0.6201    1.3611    0.1618 H   0  0  0  0  0
   -0.1310    0.7571   -1.3125 H   0  0  0  0  0
    0.6110   -0.7788    1.2055 H   0  0  0  0  0
    1.1384   -1.0344   -0.4683 H   0  0  0  0  0
   -2.7749    0.3020   -1.2598 H   0  0  0  0  0
   -3.4587    0.1528    0.3599 H   0  0  0  0  0
   -3.7939   -4.0799   -0.7107 H   0  0  0  0  0
   -1.2306   -3.7924   -0.1489 H   0  0  0  0  0
   -0.1820   -5.6753   -0.0167 H   0  0  0  0  0
    2.7929   -5.3903    0.7870 H   0  0  0  0  0
    1.4376   -7.6684    2.4659 H   0  0  0  0  0
    1.2385   -9.9430    3.4868 H   0  0  0  0  0
    1.3423  -12.3968    3.2355 H   0  0  0  0  0
    1.8682  -13.3933    1.0215 H   0  0  0  0  0
    2.2833  -11.9280   -0.9270 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299016

>  <PubChem CID>
90645407

>  <Formula>
C19H17ClN2O3

>  <Molecular Weight>
356.806000

>  <IUPAC Name>
2-[[(E)-3-(2-chloroquinolin-3-yl)prop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C=CC2=CC3=CC=CC=C3N=C2Cl

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)/C=C/C2=CC3=CC=CC=C3N=C2Cl

>  <InChI Std. ID>
InChI=1S/C19H17ClN2O3/c20-18-13(11-12-5-1-3-7-15(12)22-18)9-10-17(23)21-16-8-4-2-6-14(16)19(24)25/h1,3,5,7,9-11H,2,4,6,8H2,(H,21,23)(H,24,25)/b10-9+

>  <InChI Key>
IGTQKGWKKCOSPJ-MDZDMXLPSA-N

