
 CHEMBL542232

 72 73  0  0  0  0  0  0  0  0999 V2000
   10.8194    5.2897   -0.2403 C   0  0  0  0  0
   10.0475    4.1337   -0.7915 C   0  0  0  0  0
    8.6890    4.1172   -0.6945 N   0  0  0  0  0
    7.9460    3.0832   -1.1786 C   0  0  0  0  0
    8.5900    1.9891   -1.8002 C   0  0  0  0  0
    7.8321    0.9188   -2.2917 C   0  0  0  0  0
    6.4424    0.9312   -2.1628 C   0  0  0  0  0
    5.7993    2.0083   -1.5461 C   0  0  0  0  0
    6.5469    3.0991   -1.0497 C   0  0  0  0  0
    5.9552    4.1615   -0.4370 O   0  0  0  0  0
    4.6203    4.2358   -0.0879 C   0  0  0  0  0
    4.3691    5.5272    0.6638 C   0  0  0  0  0
    4.3105    5.5268    2.0764 C   0  0  0  0  0
    4.0575    6.7095    2.7658 C   0  0  0  0  0
    3.8553    7.9011    2.0807 C   0  0  0  0  0
    3.9220    7.9510    0.6775 C   0  0  0  0  0
    4.1807    6.7455   -0.0410 C   0  0  0  0  0
    4.1595    6.7170   -1.8150 Cl  0  0  0  0  0
    3.6952    9.2123    0.0141 N   0  0  0  0  0
    2.5746   10.0429    0.4530 C   0  0  0  0  0
    4.5608    9.6715   -0.9575 C   0  0  0  0  0
    5.5870    9.0542   -1.2051 O   0  0  0  0  0
    4.3222   10.9670   -1.7039 C   0  0  0  0  0
    3.1300   10.8888   -2.5329 N   0  0  0  0  0
    2.6962   11.9268   -3.3044 C   0  0  0  0  0
    1.6669   11.7932   -3.9516 O   0  0  0  0  0
    3.4535   13.2096   -3.3895 C   0  0  0  0  0
    2.9924   14.2608   -4.0970 C   0  0  0  0  0
    3.7267   15.5510   -4.2456 C   0  0  0  0  0
    3.0925   16.6170   -4.8998 C   0  0  0  0  0
    3.7366   17.8016   -5.0734 N   0  0  0  0  0
    5.0139   18.0075   -4.6472 C   0  0  0  0  0
    5.6835   16.9657   -3.9802 C   0  0  0  0  0
    5.0391   15.7470   -3.7770 C   0  0  0  0  0
    5.6507   19.3283   -4.9185 C   0  0  0  0  0
    4.9492   20.2345   -5.3489 O   0  0  0  0  0
    6.9865   19.5412   -4.7323 N   0  0  0  0  0
    7.5947   20.8234   -5.0137 C   0  0  0  0  0
    4.5649    4.0627    3.0271 Cl  0  0  0  0  0
    9.9857    1.9928   -1.9108 C   0  0  0  0  0
   10.7178    3.0675   -1.4051 C   0  0  0  0  0
    0.0728   -2.7415    2.9080 Cl  0  0  0  0  0
    2.0866    0.5484    3.4826 Cl  0  0  0  0  0
   11.5217    4.9330    0.5425 H   0  0  0  0  0
   10.1341    6.0383    0.2108 H   0  0  0  0  0
   11.3958    5.7779   -1.0540 H   0  0  0  0  0
    8.3152    0.0751   -2.7703 H   0  0  0  0  0
    5.8597    0.1012   -2.5410 H   0  0  0  0  0
    4.7219    1.9850   -1.4603 H   0  0  0  0  0
    4.3752    3.3594    0.5435 H   0  0  0  0  0
    3.9575    4.1609   -0.9763 H   0  0  0  0  0
    4.0173    6.7047    3.8474 H   0  0  0  0  0
    3.6650    8.8010    2.6513 H   0  0  0  0  0
    1.9698    9.5455    1.2394 H   0  0  0  0  0
    1.8744   10.2382   -0.3826 H   0  0  0  0  0
    2.9450   11.0061    0.8633 H   0  0  0  0  0
    5.1980   11.1672   -2.3602 H   0  0  0  0  0
    4.2331   11.8002   -0.9738 H   0  0  0  0  0
    2.5810   10.0145   -2.5389 H   0  0  0  0  0
    4.3938   13.2825   -2.8690 H   0  0  0  0  0
    2.0301   14.1734   -4.5948 H   0  0  0  0  0
    2.0825   16.5059   -5.2740 H   0  0  0  0  0
    6.6896   17.0732   -3.6090 H   0  0  0  0  0
    5.5867   14.9697   -3.2693 H   0  0  0  0  0
    7.6029   18.7840   -4.4127 H   0  0  0  0  0
    7.1630   21.6008   -4.3489 H   0  0  0  0  0
    7.4233   21.1016   -6.0756 H   0  0  0  0  0
    8.6895   20.7683   -4.8355 H   0  0  0  0  0
   10.5052    1.1673   -2.3828 H   0  0  0  0  0
   11.7977    3.0708   -1.4875 H   0  0  0  0  0
    1.3230   -2.9235    2.3638 H   0  0  0  0  0
    2.4400    1.6941    4.1565 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 41  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 40  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  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 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
 38 68  1  0  0  0
 40 41  2  0  0  0
 40 69  1  0  0  0
 41 70  1  0  0  0
 42 71  1  0  0  0
 43 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542232

>  <PubChem CID>
45261986

>  <Formula>
C30H29Cl4N5O4

>  <Molecular Weight>
665.393000

>  <IUPAC Name>
5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H27Cl2N5O4.2ClH/c1-18-7-10-20-5-4-6-25(29(20)36-18)41-17-21-22(31)11-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-8-12-23(34-15-19)30(40)33-2;;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);2*1H/b14-9+;;

>  <InChI Key>
FSELCKUJRCCBLO-CAJRCRMVSA-N

