
 CHEMBL538020

 85 87  0  0  0  0  0  0  0  0999 V2000
    5.0532    0.9118    4.0314 C   0  0  0  0  0
    5.9794    0.9594    2.8552 C   0  0  0  0  0
    5.9104    2.0098    1.9986 N   0  0  0  0  0
    6.6938    2.1134    0.8915 C   0  0  0  0  0
    7.6321    1.0848    0.6150 C   0  0  0  0  0
    8.4316    1.1669   -0.5364 C   0  0  0  0  0
    8.3030    2.2476   -1.4053 C   0  0  0  0  0
    7.3896    3.2649   -1.1372 C   0  0  0  0  0
    6.5801    3.2278    0.0036 C   0  0  0  0  0
    5.7139    4.2713    0.1829 O   0  0  0  0  0
    4.8858    4.4939    1.2644 C   0  0  0  0  0
    3.9913    5.6898    1.0096 C   0  0  0  0  0
    2.5892    5.5102    0.8749 C   0  0  0  0  0
    1.7611    6.6114    0.6872 C   0  0  0  0  0
    2.2854    7.8925    0.6520 C   0  0  0  0  0
    3.6686    8.1144    0.7759 C   0  0  0  0  0
    4.5343    7.0014    0.9405 C   0  0  0  0  0
    6.2723    7.2412    1.1690 Cl  0  0  0  0  0
    4.1519    9.4673    0.7768 N   0  0  0  0  0
    5.2097    9.8721   -0.1382 C   0  0  0  0  0
    3.5889   10.3856    1.6382 C   0  0  0  0  0
    2.7345   10.0122    2.4330 O   0  0  0  0  0
    4.0058   11.8529    1.6438 C   0  0  0  0  0
    3.3095   12.6091    2.6757 N   0  0  0  0  0
    3.4114   13.9599    2.7936 C   0  0  0  0  0
    4.1030   14.6034    2.0152 O   0  0  0  0  0
    2.6356   14.6359    3.8579 C   0  0  0  0  0
    2.5182   15.9739    3.9530 C   0  0  0  0  0
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    1.1365   15.9460    6.0940 C   0  0  0  0  0
    0.3551   16.6055    7.0426 C   0  0  0  0  0
    0.0971   17.9851    6.9302 C   0  0  0  0  0
    0.6562   18.6821    5.8391 C   0  0  0  0  0
    1.4462   18.0206    4.8927 C   0  0  0  0  0
   -0.7475   18.7291    7.9270 C   0  0  0  0  0
   -0.9432   19.9239    7.7489 O   0  0  0  0  0
   -1.2956   18.1114    9.0196 N   0  0  0  0  0
   -2.1107   18.8146    9.9918 C   0  0  0  0  0
    1.8191    3.9243    0.9292 Cl  0  0  0  0  0
    7.7447   -0.0079    1.5006 C   0  0  0  0  0
    6.9025   -0.0637    2.6271 C   0  0  0  0  0
    8.6653   -0.9805    1.2505 O   0  0  0  0  0
    8.8981   -2.0818    2.0551 C   0  0  0  0  0
   10.0298   -2.9196    1.5053 C   0  0  0  0  0
   10.5756   -2.5499    0.4736 O   0  0  0  0  0
   10.4556   -4.0706    2.1343 N   0  0  0  0  0
    9.8417   -4.5591    3.3643 C   0  0  0  0  0
   11.5547   -4.8559    1.5903 C   0  0  0  0  0
   -1.8674    3.6169    0.9313 Cl  0  0  0  0  0
    5.2137   -0.0007    4.6460 H   0  0  0  0  0
    4.0031    0.9095    3.6717 H   0  0  0  0  0
    5.2159    1.8036    4.6710 H   0  0  0  0  0
    9.1511    0.3915   -0.7698 H   0  0  0  0  0
    8.9176    2.2984   -2.2956 H   0  0  0  0  0
    7.3064    4.0976   -1.8254 H   0  0  0  0  0
    5.4841    4.6588    2.1874 H   0  0  0  0  0
    4.2668    3.5985    1.4196 H   0  0  0  0  0
    0.6933    6.4695    0.5822 H   0  0  0  0  0
    1.6105    8.7281    0.5167 H   0  0  0  0  0
    5.5174    9.0336   -0.7999 H   0  0  0  0  0
    6.0965   10.2304    0.4242 H   0  0  0  0  0
    4.8432   10.6822   -0.8044 H   0  0  0  0  0
    3.7553   12.2788    0.6491 H   0  0  0  0  0
    5.0998   11.9396    1.8170 H   0  0  0  0  0
    2.6892   12.1208    3.3387 H   0  0  0  0  0
    2.1179   13.9913    4.5520 H   0  0  0  0  0
    3.0102   16.5974    3.2112 H   0  0  0  0  0
    1.2988   14.8915    6.2395 H   0  0  0  0  0
   -0.0355   16.0107    7.8495 H   0  0  0  0  0
    0.4802   19.7435    5.7151 H   0  0  0  0  0
    1.8568   18.5831    4.0627 H   0  0  0  0  0
   -1.1436   17.1127    9.1927 H   0  0  0  0  0
   -2.2411   19.8895    9.7517 H   0  0  0  0  0
   -1.6338   18.7352   10.9918 H   0  0  0  0  0
   -3.1147   18.3423   10.0369 H   0  0  0  0  0
    6.9547   -0.8926    3.3201 H   0  0  0  0  0
    7.9755   -2.7006    2.1003 H   0  0  0  0  0
    9.1839   -1.7332    3.0719 H   0  0  0  0  0
    9.0135   -3.9322    3.7429 H   0  0  0  0  0
   10.6082   -4.6121    4.1666 H   0  0  0  0  0
    9.4329   -5.5775    3.1943 H   0  0  0  0  0
   11.9805   -4.4303    0.6580 H   0  0  0  0  0
   11.2006   -5.8833    1.3616 H   0  0  0  0  0
   12.3748   -4.9170    2.3373 H   0  0  0  0  0
   -1.1866    3.9384   -0.2202 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  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 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  8  9  2  0  0  0
  8 55  1  0  0  0
  9 10  1  0  0  0
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 16 19  1  0  0  0
 17 18  1  0  0  0
 19 21  1  0  0  0
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 29 30  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL538020

>  <PubChem CID>
11491068

>  <Formula>
C35H36Cl3N5O6

>  <Molecular Weight>
729.052000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <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)NC)Cl)C(=C1)OCC(=O)N(C)C.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)NC)Cl)C(=C1)OCC(=O)N(C)C.Cl

>  <InChI Std. ID>
InChI=1S/C35H35Cl2N5O6.ClH/c1-21-17-29(48-20-32(45)41(3)4)24-7-6-8-28(34(24)40-21)47-19-25-26(36)14-15-27(33(25)37)42(5)31(44)18-39-30(43)16-11-22-9-12-23(13-10-22)35(46)38-2;/h6-17H,18-20H2,1-5H3,(H,38,46)(H,39,43);1H/b16-11+;

>  <InChI Key>
CPJNPYJCNIRAMW-YFMOEUEHSA-N

