
 CHEMBL544601

 64 66  0  0  0  0  0  0  0  0999 V2000
    6.8653    5.5994    6.8797 C   0  0  0  0  0
    7.5711    4.7171    5.8974 C   0  0  0  0  0
    7.1629    4.7054    4.5990 N   0  0  0  0  0
    7.7616    3.9189    3.6617 C   0  0  0  0  0
    8.8420    3.0880    4.0307 C   0  0  0  0  0
    9.4563    2.2745    3.0698 C   0  0  0  0  0
    8.9935    2.2800    1.7518 C   0  0  0  0  0
    7.9160    3.0916    1.3840 C   0  0  0  0  0
    7.2922    3.9211    2.3386 C   0  0  0  0  0
    6.2446    4.7255    2.0233 O   0  0  0  0  0
    5.4458    4.6209    0.9012 C   0  0  0  0  0
    4.4629    5.7684    0.9196 C   0  0  0  0  0
    3.0795    5.5513    1.1245 C   0  0  0  0  0
    2.2041    6.6385    1.1796 C   0  0  0  0  0
    2.6793    7.9384    1.0276 C   0  0  0  0  0
    4.0433    8.1792    0.8055 C   0  0  0  0  0
    4.9404    7.0909    0.7499 C   0  0  0  0  0
    6.6700    7.3869    0.5116 Cl  0  0  0  0  0
    4.5015    9.5216    0.6103 N   0  0  0  0  0
    5.1393    9.8693   -0.6527 C   0  0  0  0  0
    4.3242   10.4957    1.5641 C   0  0  0  0  0
    4.6654   11.6467    1.3200 O   0  0  0  0  0
    3.7721   10.2078    2.9476 C   0  0  0  0  0
    2.5481   10.9524    3.1669 N   0  0  0  0  0
    1.9286   10.9764    4.3771 C   0  0  0  0  0
    2.3977   10.3616    5.3264 O   0  0  0  0  0
    0.6933   11.7782    4.5389 C   0  0  0  0  0
    0.0909   11.9478    5.7320 C   0  0  0  0  0
   -1.1386   12.7725    5.9284 C   0  0  0  0  0
   -1.8574   13.3475    4.8544 C   0  0  0  0  0
   -2.9975   14.1171    5.0988 C   0  0  0  0  0
   -3.4356   14.3286    6.4060 C   0  0  0  0  0
   -2.7369   13.7662    7.4753 C   0  0  0  0  0
   -1.5975   12.9901    7.2402 C   0  0  0  0  0
    2.4043    3.9390    1.3485 Cl  0  0  0  0  0
    9.2774    3.0888    5.3614 C   0  0  0  0  0
    8.6400    3.9028    6.2994 C   0  0  0  0  0
   -1.0284    4.0608   -0.1227 Cl  0  0  0  0  0
    7.2945    5.5042    7.8999 H   0  0  0  0  0
    5.7913    5.3209    6.9216 H   0  0  0  0  0
    6.9528    6.6575    6.5561 H   0  0  0  0  0
   10.2881    1.6351    3.3398 H   0  0  0  0  0
    9.4700    1.6504    1.0116 H   0  0  0  0  0
    7.5802    3.0726    0.3571 H   0  0  0  0  0
    4.9497    3.6308    0.9267 H   0  0  0  0  0
    6.0384    4.6763   -0.0366 H   0  0  0  0  0
    1.1465    6.4742    1.3434 H   0  0  0  0  0
    1.9809    8.7656    1.0649 H   0  0  0  0  0
    5.1832    8.9998   -1.3437 H   0  0  0  0  0
    6.1730   10.2335   -0.4715 H   0  0  0  0  0
    4.5559   10.6666   -1.1620 H   0  0  0  0  0
    4.5419   10.5343    3.6806 H   0  0  0  0  0
    3.5844    9.1328    3.1362 H   0  0  0  0  0
    2.1446   11.4976    2.3884 H   0  0  0  0  0
    0.3021   12.2505    3.6506 H   0  0  0  0  0
    0.5317   11.4818    6.6102 H   0  0  0  0  0
   -1.5586   13.2091    3.8282 H   0  0  0  0  0
   -3.5417   14.5512    4.2698 H   0  0  0  0  0
   -4.3173   14.9284    6.5894 H   0  0  0  0  0
   -3.0778   13.9329    8.4888 H   0  0  0  0  0
   -1.0668   12.5647    8.0834 H   0  0  0  0  0
   10.1017    2.4587    5.6733 H   0  0  0  0  0
    8.9749    3.8981    7.3292 H   0  0  0  0  0
   -0.3350    2.9490   -0.5423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 37  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
 38 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544601

>  <PubChem CID>
22113233

>  <Formula>
C29H26Cl3N3O3

>  <Molecular Weight>
570.895000

>  <IUPAC Name>
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-phenylprop-2-enamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=CC=C4)Cl)C=C1.Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=CC=C4)Cl)C=C1.Cl

>  <InChI Std. ID>
InChI=1S/C29H25Cl2N3O3.ClH/c1-19-11-13-21-9-6-10-25(29(21)33-19)37-18-22-23(30)14-15-24(28(22)31)34(2)27(36)17-32-26(35)16-12-20-7-4-3-5-8-20;/h3-16H,17-18H2,1-2H3,(H,32,35);1H/b16-12+;

>  <InChI Key>
AOZUWOHAZYLXRV-CLNHMMGSSA-N

