
 CHEMBL3143958

 84 85  0  0  0  0  0  0  0  0999 V2000
   -2.1189    9.0594    3.3065 C   0  0  0  0  0
   -1.4879    9.2552    4.6501 C   0  0  0  0  0
   -0.1646    9.0119    4.7992 N   0  0  0  0  0
    0.4727    9.1631    5.9884 C   0  0  0  0  0
   -0.2508    9.5978    7.1392 C   0  0  0  0  0
    0.4451    9.6803    8.3672 C   0  0  0  0  0
    1.8081    9.4004    8.4353 C   0  0  0  0  0
    2.5090    9.0094    7.3011 C   0  0  0  0  0
    1.8475    8.8688    6.0657 C   0  0  0  0  0
    2.5007    8.4387    4.9444 O   0  0  0  0  0
    3.8569    8.1669    4.8827 C   0  0  0  0  0
    4.2664    7.6577    3.5099 C   0  0  0  0  0
    4.8790    6.3869    3.3617 C   0  0  0  0  0
    5.3108    5.9598    2.1062 C   0  0  0  0  0
    5.1479    6.7670    0.9864 C   0  0  0  0  0
    4.5242    8.0193    1.0895 C   0  0  0  0  0
    4.0792    8.4698    2.3619 C   0  0  0  0  0
    3.3683   10.0822    2.5408 Cl  0  0  0  0  0
    4.3612    8.8243   -0.0901 N   0  0  0  0  0
    3.0280    9.3090   -0.4291 C   0  0  0  0  0
    5.4481    9.1163   -0.8889 C   0  0  0  0  0
    6.5593    8.7068   -0.5786 O   0  0  0  0  0
    5.3467   10.0001   -2.1204 C   0  0  0  0  0
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    6.2813    9.3200   -5.5045 O   0  0  0  0  0
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    4.0052   17.6217   -6.7478 C   0  0  0  0  0
    4.4739   18.0805   -7.7843 O   0  0  0  0  0
    3.2141   18.4628   -5.9747 N   0  0  0  0  0
    2.4983   18.0314   -4.7818 C   0  0  0  0  0
    3.0399   19.8445   -6.4072 C   0  0  0  0  0
    5.1504    5.2994    4.7239 Cl  0  0  0  0  0
   -1.6519    9.8850    7.0044 C   0  0  0  0  0
   -2.2454    9.6905    5.7396 C   0  0  0  0  0
   -2.4815   10.3709    8.0873 N   0  0  0  0  0
   -3.8702    9.9492    8.2088 C   0  0  0  0  0
   -2.0238   11.3855    9.0234 C   0  0  0  0  0
    3.9721    1.5216    8.5119 Cl  0  0  0  0  0
    1.0319    4.5454   -0.6956 Cl  0  0  0  0  0
   -3.2049    9.2932    3.3216 H   0  0  0  0  0
   -1.9913    8.0028    2.9907 H   0  0  0  0  0
   -1.6253    9.7220    2.5653 H   0  0  0  0  0
   -0.0398    9.9396    9.2892 H   0  0  0  0  0
    2.3249    9.4787    9.3833 H   0  0  0  0  0
    3.5644    8.7976    7.4013 H   0  0  0  0  0
    4.1046    7.4309    5.6706 H   0  0  0  0  0
    4.4308    9.0941    5.0998 H   0  0  0  0  0
    5.7845    4.9924    1.9980 H   0  0  0  0  0
    5.4918    6.4063    0.0248 H   0  0  0  0  0
    2.2627    8.9334    0.2819 H   0  0  0  0  0
    2.7349    8.9223   -1.4296 H   0  0  0  0  0
    3.0020   10.4189   -0.4264 H   0  0  0  0  0
    5.9815   10.8935   -1.9297 H   0  0  0  0  0
    4.3144   10.3499   -2.3037 H   0  0  0  0  0
    6.1404    8.3446   -3.2478 H   0  0  0  0  0
    5.0938   11.8794   -3.8278 H   0  0  0  0  0
    5.8055   11.4653   -6.7697 H   0  0  0  0  0
    5.4882   13.4385   -8.1779 H   0  0  0  0  0
    4.8857   15.7755   -8.5226 H   0  0  0  0  0
    3.9280   16.0769   -4.3147 H   0  0  0  0  0
    4.4957   13.8399   -3.9945 H   0  0  0  0  0
    1.8973   17.1234   -4.9955 H   0  0  0  0  0
    1.7785   18.8014   -4.4323 H   0  0  0  0  0
    3.1938   17.9256   -3.9287 H   0  0  0  0  0
    4.0272   20.3544   -6.4277 H   0  0  0  0  0
    2.3864   20.4291   -5.7262 H   0  0  0  0  0
    2.5885   19.8762   -7.4223 H   0  0  0  0  0
   -3.2953    9.9039    5.5898 H   0  0  0  0  0
   -4.5434   10.8226    8.0722 H   0  0  0  0  0
   -4.1480    9.1641    7.4777 H   0  0  0  0  0
   -4.0405    9.5192    9.2183 H   0  0  0  0  0
   -1.0246   11.7878    8.7635 H   0  0  0  0  0
   -2.0299   10.9783   10.0576 H   0  0  0  0  0
   -2.7100   12.2582    8.9890 H   0  0  0  0  0
    2.7628    0.9906    8.8968 H   0  0  0  0  0
    0.3398    3.8156   -1.6348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2 42  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 41  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
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  8 53  1  0  0  0
  9 10  1  0  0  0
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 17 18  1  0  0  0
 19 21  1  0  0  0
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 47 84  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3143958

>  <PubChem CID>
90663669

>  <Formula>
C34H37Cl4N5O4

>  <Molecular Weight>
721.501000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C34H35Cl2N5O4.2ClH/c1-21-18-28(39(2)3)24-8-7-9-29(33(24)38-21)45-20-25-26(35)15-16-27(32(25)36)41(6)31(43)19-37-30(42)17-12-22-10-13-23(14-11-22)34(44)40(4)5;;/h7-18H,19-20H2,1-6H3,(H,37,42);2*1H/b17-12+;;

>  <InChI Key>
BWYMXSFNCKZNAY-CWQUOYFRSA-N

