
 CHEMBL541590

 78 79  0  0  0  0  0  0  0  0999 V2000
    3.6960   -4.3351   -0.7090 C   0  0  0  0  0
    4.6333   -3.2309   -0.2769 C   0  0  0  0  0
    4.5132   -2.5466    0.9662 C   0  0  0  0  0
    5.4824   -1.5455    1.3074 C   0  0  0  0  0
    6.5376   -1.2452    0.3981 C   0  0  0  0  0
    6.6005   -1.9250   -0.8248 C   0  0  0  0  0
    5.6707   -2.9002   -1.1518 C   0  0  0  0  0
    7.5479   -0.2668    0.7115 N   0  0  0  0  0
    7.1567    1.1228    0.9133 C   0  0  0  0  0
    8.8804   -0.6089    0.8085 C   0  0  0  0  0
    9.7064    0.2467    1.0990 O   0  0  0  0  0
    9.3784   -2.0185    0.5653 C   0  0  0  0  0
    8.7419   -3.0031    1.4302 N   0  0  0  0  0
    8.8918   -4.3469    1.2330 C   0  0  0  0  0
    8.3056   -5.1284    1.9686 O   0  0  0  0  0
    9.7220   -4.8727    0.1099 C   0  0  0  0  0
    9.7945   -6.1804   -0.2068 C   0  0  0  0  0
   10.6094   -6.6999   -1.3507 C   0  0  0  0  0
   11.3683   -5.8612   -2.1966 C   0  0  0  0  0
   12.1066   -6.3895   -3.2026 N   0  0  0  0  0
   12.1464   -7.7229   -3.4560 C   0  0  0  0  0
   11.3919   -8.5954   -2.6559 C   0  0  0  0  0
   10.6293   -8.0804   -1.6028 C   0  0  0  0  0
   13.0038   -8.2269   -4.5583 C   0  0  0  0  0
   12.9897   -9.4165   -4.8433 O   0  0  0  0  0
   13.8234   -7.3714   -5.2344 N   0  0  0  0  0
   14.6966   -7.8269   -6.2927 C   0  0  0  0  0
    5.4074   -0.8540    2.6553 C   0  0  0  0  0
    3.3968   -2.9197    1.9347 C   0  0  0  0  0
    2.1467   -2.6939    1.3810 O   0  0  0  0  0
    0.9682   -2.9536    2.0209 C   0  0  0  0  0
    0.9349   -3.4499    3.3458 C   0  0  0  0  0
   -0.2818   -3.7020    3.9815 C   0  0  0  0  0
   -1.4846   -3.4696    3.3181 C   0  0  0  0  0
   -1.4773   -2.9825    2.0059 C   0  0  0  0  0
   -0.2492   -2.7224    1.3518 C   0  0  0  0  0
   -0.2550   -2.2509    0.0731 N   0  0  0  0  0
   -1.4163   -2.0198   -0.6029 C   0  0  0  0  0
   -2.6490   -2.2659    0.0192 C   0  0  0  0  0
   -2.6769   -2.7478    1.3262 C   0  0  0  0  0
   -1.3620   -1.5052   -2.0073 C   0  0  0  0  0
    1.8334    0.2554    3.9286 Cl  0  0  0  0  0
   -2.7578   -1.7983   -9.5021 Cl  0  0  0  0  0
    4.2828   -5.2641   -0.8740 H   0  0  0  0  0
    3.2035   -4.0516   -1.6625 H   0  0  0  0  0
    2.9038   -4.5825    0.0198 H   0  0  0  0  0
    7.3778   -1.6930   -1.5389 H   0  0  0  0  0
    5.7637   -3.4146   -2.1014 H   0  0  0  0  0
    7.6575    1.7626    0.1553 H   0  0  0  0  0
    6.0601    1.2589    0.7966 H   0  0  0  0  0
    7.4618    1.4739    1.9228 H   0  0  0  0  0
   10.4818   -2.0715    0.7007 H   0  0  0  0  0
    9.1717   -2.2532   -0.4925 H   0  0  0  0  0
    8.1250   -2.6805    2.1927 H   0  0  0  0  0
   10.2693   -4.1599   -0.4746 H   0  0  0  0  0
    9.2321   -6.8972    0.3863 H   0  0  0  0  0
   11.3953   -4.7934   -2.0740 H   0  0  0  0  0
   11.4059   -9.6635   -2.8330 H   0  0  0  0  0
   10.0596   -8.7598   -0.9801 H   0  0  0  0  0
   13.8473   -6.3717   -4.9815 H   0  0  0  0  0
   14.0965   -8.2485   -7.1259 H   0  0  0  0  0
   15.3934   -8.5992   -5.9027 H   0  0  0  0  0
   15.2958   -6.9743   -6.6781 H   0  0  0  0  0
    5.4548   -1.6084    3.4672 H   0  0  0  0  0
    4.4641   -0.2740    2.7244 H   0  0  0  0  0
    6.2388   -0.1668    2.8690 H   0  0  0  0  0
    3.4492   -2.3544    2.8813 H   0  0  0  0  0
    3.5088   -3.9947    2.1947 H   0  0  0  0  0
    1.8448   -3.6436    3.8955 H   0  0  0  0  0
   -0.2905   -4.0801    4.9958 H   0  0  0  0  0
   -2.4198   -3.6710    3.8273 H   0  0  0  0  0
   -3.5802   -2.0871   -0.5041 H   0  0  0  0  0
   -3.6300   -2.9386    1.8054 H   0  0  0  0  0
   -0.8127   -2.2285   -2.6451 H   0  0  0  0  0
   -2.3796   -1.3640   -2.4315 H   0  0  0  0  0
   -0.8350   -0.5289   -2.0238 H   0  0  0  0  0
    1.7714    1.0683    5.0366 H   0  0  0  0  0
   -1.6388   -1.1983   -8.9727 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 67  1  0  0  0
 29 68  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
 41 74  1  0  0  0
 41 75  1  0  0  0
 41 76  1  0  0  0
 42 77  1  0  0  0
 43 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541590

>  <PubChem CID>
45265105

>  <Formula>
C32H35Cl2N5O4

>  <Molecular Weight>
624.563000

>  <IUPAC Name>
N-methyl-5-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]pyridine-2-carboxamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)C=CC2=CN=C(C=C2)C(=O)NC)C)COC3=CC=CC4=C3N=C(C=C4)C.Cl.Cl

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)/C=C/C2=CN=C(C=C2)C(=O)NC)C)COC3=CC=CC4=C3N=C(C=C4)C.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C32H33N5O4.2ClH/c1-20-9-15-27(22(3)25(20)19-41-28-8-6-7-24-13-10-21(2)36-31(24)28)37(5)30(39)18-35-29(38)16-12-23-11-14-26(34-17-23)32(40)33-4;;/h6-17H,18-19H2,1-5H3,(H,33,40)(H,35,38);2*1H/b16-12+;;

>  <InChI Key>
HCZAPOKHEXUJRD-LPMXOWGUSA-N

