
 CHEMBL133005

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.3060   17.9108    4.2352 C   0  0  0  0  0
    7.2146   17.6332    3.0760 C   0  0  0  0  0
    7.1140   16.4111    2.5058 N   0  0  0  0  0
    7.9017   16.0690    1.4586 C   0  0  0  0  0
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    9.6420   16.6825   -0.1543 C   0  0  0  0  0
    9.5901   15.4178   -0.7262 C   0  0  0  0  0
    8.7112   14.4753   -0.2060 C   0  0  0  0  0
    7.8676   14.7909    0.8701 C   0  0  0  0  0
    7.0978   13.7167    1.2581 O   0  0  0  0  0
    5.9740   13.9437    2.1116 C   0  0  0  0  0
    5.3998   12.5783    2.4323 C   0  0  0  0  0
    5.6512   11.9531    3.6680 C   0  0  0  0  0
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    4.5834    9.9147    2.9181 C   0  0  0  0  0
    4.3629   10.4869    1.6625 C   0  0  0  0  0
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    4.1043   12.6572    0.0257 Cl  0  0  0  0  0
    3.8596    9.6603    0.6170 N   0  0  0  0  0
    2.6840    8.8467    0.8932 C   0  0  0  0  0
    4.5714    9.4013   -0.5661 C   0  0  0  0  0
    4.0824    8.7360   -1.4852 O   0  0  0  0  0
    6.0252    9.9198   -0.6524 C   0  0  0  0  0
    6.6743    9.4966   -1.8768 N   0  0  0  0  0
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    7.9950    7.8755   -0.9215 O   0  0  0  0  0
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    9.1382    6.7172   -4.9325 C   0  0  0  0  0
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   10.0861    6.0672   -7.4964 C   0  0  0  0  0
    8.9934    6.9234   -7.3471 C   0  0  0  0  0
    8.5143    7.2319   -6.0752 C   0  0  0  0  0
   10.5746    5.8098   -8.8732 C   0  0  0  0  0
   10.5428    6.7422   -9.6687 O   0  0  0  0  0
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   11.4088    4.0086  -10.3767 C   0  0  0  0  0
   11.7478    4.8185  -11.4657 C   0  0  0  0  0
   12.1538    4.2509  -12.6766 C   0  0  0  0  0
   12.2284    2.8676  -12.8138 C   0  0  0  0  0
   11.9073    2.0517  -11.7314 C   0  0  0  0  0
   11.5084    2.6151  -10.5168 C   0  0  0  0  0
    6.5075   12.7294    4.9569 Cl  0  0  0  0  0
    8.8941   18.2782    1.5238 C   0  0  0  0  0
    8.0880   18.5962    2.6083 C   0  0  0  0  0
    6.8666   18.3475    5.0674 H   0  0  0  0  0
    5.8441   16.9842    4.5923 H   0  0  0  0  0
    5.5119   18.5971    3.9314 H   0  0  0  0  0
   10.3409   17.4137   -0.5583 H   0  0  0  0  0
   10.2350   15.1650   -1.5633 H   0  0  0  0  0
    8.6786   13.4770   -0.6409 H   0  0  0  0  0
    5.2326   14.5785    1.6133 H   0  0  0  0  0
    6.2646   14.4275    3.0409 H   0  0  0  0  0
    5.4050   10.1837    4.8821 H   0  0  0  0  0
    4.3247    8.8777    3.1184 H   0  0  0  0  0
    2.0232    9.3565    1.6012 H   0  0  0  0  0
    3.0054    7.8841    1.3035 H   0  0  0  0  0
    2.1241    8.6592   -0.0273 H   0  0  0  0  0
    6.5932    9.5719    0.2151 H   0  0  0  0  0
    6.0451   11.0049   -0.6999 H   0  0  0  0  0
    6.2258    9.7776   -2.7425 H   0  0  0  0  0
    7.8924    8.9760   -4.0128 H   0  0  0  0  0
    8.8415    6.3017   -2.8011 H   0  0  0  0  0
   10.7281    5.4323   -4.2170 H   0  0  0  0  0
   11.5786    4.8817   -6.4588 H   0  0  0  0  0
    8.5118    7.3535   -8.2234 H   0  0  0  0  0
    7.6465    7.8830   -6.0021 H   0  0  0  0  0
   10.7799    3.8205   -8.4165 H   0  0  0  0  0
   11.7143    5.9002  -11.3989 H   0  0  0  0  0
   12.4067    4.8994  -13.5117 H   0  0  0  0  0
   12.5301    2.4309  -13.7589 H   0  0  0  0  0
   11.9633    0.9691  -11.8344 H   0  0  0  0  0
   11.2567    1.9543   -9.6931 H   0  0  0  0  0
    9.5908   19.0229    1.1475 H   0  0  0  0  0
    8.1498   19.5717    3.0771 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2 46  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 45  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
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  9 10  1  0  0  0
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 16 19  1  0  0  0
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 19 21  1  0  0  0
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 27 28  2  0  0  0
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 28 64  1  0  0  0
 29 30  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 37 38  1  0  0  0
 37 69  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 70  1  0  0  0
 40 41  2  0  0  0
 40 71  1  0  0  0
 41 42  1  0  0  0
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 42 43  2  0  0  0
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 46 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133005

>  <PubChem CID>
10556247

>  <Formula>
C36H30Cl2N4O4

>  <Molecular Weight>
653.560000

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

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <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)NC5=CC=CC=C5)Cl)C=C1

>  <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)NC5=CC=CC=C5)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C36H30Cl2N4O4/c1-23-11-15-25-7-6-10-31(35(25)40-23)46-22-28-29(37)18-19-30(34(28)38)42(2)33(44)21-39-32(43)20-14-24-12-16-26(17-13-24)36(45)41-27-8-4-3-5-9-27/h3-20H,21-22H2,1-2H3,(H,39,43)(H,41,45)/b20-14+

>  <InChI Key>
FCQLMFHZIIBJMD-XSFVSMFZSA-N

