
 CHEMBL3299011

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.3451    1.1899    0.5714 C   0  0  0  0  0
    0.0537    0.8449    0.0941 C   0  0  0  0  0
    0.3556   -0.6392    0.3102 C   0  0  0  0  0
   -0.7840   -1.5732   -0.0489 C   0  0  0  0  0
   -2.0332   -1.1025   -0.3000 C   0  0  0  0  0
   -2.3828    0.3635   -0.1821 C   0  0  0  0  0
   -3.2099   -1.9347   -0.6843 C   0  0  0  0  0
   -4.3557   -1.5318   -0.7915 O   0  0  0  0  0
   -2.9281   -3.2251   -0.9544 O   0  0  0  0  0
   -0.5188   -2.9301   -0.1044 N   0  0  0  0  0
    0.6451   -3.6121    0.1945 C   0  0  0  0  0
    1.7140   -3.1336    0.5458 O   0  0  0  0  0
    0.4453   -5.0848    0.0635 C   0  0  0  0  0
    1.4334   -5.9596    0.3145 C   0  0  0  0  0
    1.2944   -7.4269    0.2387 C   0  0  0  0  0
    2.4284   -8.2275    0.4355 C   0  0  0  0  0
    2.3491   -9.6356    0.3761 C   0  0  0  0  0
    1.1162  -10.2674    0.1172 C   0  0  0  0  0
    0.0014   -9.4698   -0.0643 C   0  0  0  0  0
    0.0776   -8.0734   -0.0041 C   0  0  0  0  0
    0.9844  -11.6029    0.0416 N   0  0  0  0  0
    2.0895  -12.3577    0.2251 C   0  0  0  0  0
    3.3412  -11.8364    0.4882 C   0  0  0  0  0
    3.4714  -10.4544    0.5661 C   0  0  0  0  0
   -1.5436    2.2573    0.4213 H   0  0  0  0  0
   -1.4269    0.9974    1.6486 H   0  0  0  0  0
    0.7952    1.4534    0.6243 H   0  0  0  0  0
    0.1472    1.0878   -0.9723 H   0  0  0  0  0
    0.6153   -0.7968    1.3648 H   0  0  0  0  0
    1.2416   -0.8736   -0.2908 H   0  0  0  0  0
   -2.5046    0.7703   -1.1945 H   0  0  0  0  0
   -3.3435    0.4911    0.3320 H   0  0  0  0  0
   -3.8049   -3.5719   -1.2310 H   0  0  0  0  0
   -1.3178   -3.4952   -0.3901 H   0  0  0  0  0
   -0.5429   -5.4103   -0.2265 H   0  0  0  0  0
    2.4132   -5.5806    0.6003 H   0  0  0  0  0
    3.3909   -7.7595    0.6357 H   0  0  0  0  0
   -0.9571   -9.9450   -0.2577 H   0  0  0  0  0
   -0.8455   -7.5208   -0.1505 H   0  0  0  0  0
    1.9313  -13.4297    0.1491 H   0  0  0  0  0
    4.1946  -12.4905    0.6284 H   0  0  0  0  0
    4.4459  -10.0213    0.7729 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  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 31  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3299011

>  <PubChem CID>
90683376

>  <Formula>
C19H18N2O3

>  <Molecular Weight>
322.364000

>  <IUPAC Name>
2-[[(E)-3-quinolin-6-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)C=CC2=CC3=C(C=C2)N=CC=C3

>  <Isomeric SMILES>
C1CCC(=C(C1)C(=O)O)NC(=O)/C=C/C2=CC3=C(C=C2)N=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H18N2O3/c22-18(21-17-6-2-1-5-15(17)19(23)24)10-8-13-7-9-16-14(12-13)4-3-11-20-16/h3-4,7-12H,1-2,5-6H2,(H,21,22)(H,23,24)/b10-8+

>  <InChI Key>
JCJUIJWSMYKWGJ-CSKARUKUSA-N

