
 CHEMBL555202

 74 78  0  0  0  0  0  0  0  0999 V2000
   -1.2444    2.2420    0.3863 C   0  0  0  0  0
   -1.4208    2.7258    1.7934 C   0  0  0  0  0
   -0.4790    3.5697    2.2710 N   0  0  0  0  0
   -0.5468    4.0409    3.5383 C   0  0  0  0  0
   -1.6258    3.6613    4.3689 C   0  0  0  0  0
   -1.7167    4.1244    5.6921 C   0  0  0  0  0
   -0.7366    4.9575    6.2175 C   0  0  0  0  0
    0.3380    5.3320    5.4205 C   0  0  0  0  0
    0.4326    4.8923    4.0908 C   0  0  0  0  0
    1.5792    5.3471    3.4705 O   0  0  0  0  0
    1.5755    5.3880    2.0447 C   0  0  0  0  0
    2.8908    5.9777    1.5778 C   0  0  0  0  0
    3.9403    5.1354    1.1615 C   0  0  0  0  0
    5.1309    5.6645    0.6635 C   0  0  0  0  0
    5.3141    7.0418    0.5992 C   0  0  0  0  0
    4.3220    7.9159    1.0608 C   0  0  0  0  0
    3.1040    7.3763    1.5456 C   0  0  0  0  0
    1.8018    8.4430    1.9974 Cl  0  0  0  0  0
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    4.4745   10.0503    2.3009 C   0  0  0  0  0
    5.0634    9.9283   -0.1336 C   0  0  0  0  0
    5.2434    9.3300   -1.2000 O   0  0  0  0  0
    5.3125   11.4384   -0.0589 C   0  0  0  0  0
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    6.3884   13.6477   -2.8935 C   0  0  0  0  0
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    7.3405   15.3946   -4.3895 C   0  0  0  0  0
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    8.5444   16.4617   -6.6367 C   0  0  0  0  0
    7.5260   15.5305   -6.7927 C   0  0  0  0  0
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    9.2453   17.0285   -7.6992 N   0  0  0  0  0
    8.8703   17.0558   -9.0205 C   0  0  0  0  0
    7.7917   16.7253   -9.4892 O   0  0  0  0  0
    9.9116   17.5821   -9.9318 C   0  0  0  0  0
    9.5721   18.5522  -10.8709 C   0  0  0  0  0
   10.5655   18.9813  -11.7300 C   0  0  0  0  0
   11.8298   18.5027  -11.7133 N   0  0  0  0  0
   12.1183   17.5467  -10.8038 C   0  0  0  0  0
   11.2037   17.0597   -9.8903 C   0  0  0  0  0
    3.8423    3.4081    1.2271 Cl  0  0  0  0  0
   -2.6028    2.7979    3.8532 C   0  0  0  0  0
   -2.5013    2.3206    2.5528 C   0  0  0  0  0
   -1.2250    1.1485    0.3584 H   0  0  0  0  0
   -0.3005    2.6064   -0.0337 H   0  0  0  0  0
   -2.0608    2.6067   -0.2444 H   0  0  0  0  0
   -2.5508    3.8284    6.3248 H   0  0  0  0  0
   -0.8055    5.3081    7.2440 H   0  0  0  0  0
    1.1128    5.9769    5.8290 H   0  0  0  0  0
    0.7300    5.9798    1.6724 H   0  0  0  0  0
    1.4820    4.3915    1.6152 H   0  0  0  0  0
    5.9275    5.0057    0.3246 H   0  0  0  0  0
    6.2578    7.4235    0.2150 H   0  0  0  0  0
    4.3459    9.3720    3.1502 H   0  0  0  0  0
    3.6329   10.7451    2.2335 H   0  0  0  0  0
    5.3876   10.6262    2.4808 H   0  0  0  0  0
    6.1493   11.6422    0.6159 H   0  0  0  0  0
    4.4130   11.9559    0.2875 H   0  0  0  0  0
    5.7648   11.2915   -2.1192 H   0  0  0  0  0
    6.4731   12.8614   -3.6317 H   0  0  0  0  0
    6.6760   15.6612   -2.3432 H   0  0  0  0  0
    8.7226   16.7288   -3.3920 H   0  0  0  0  0
    7.2041   15.1981   -7.7733 H   0  0  0  0  0
    6.1281   14.2563   -5.7766 H   0  0  0  0  0
   10.0409   17.5728   -7.3937 H   0  0  0  0  0
    8.5676   18.9568  -10.9309 H   0  0  0  0  0
   10.3687   19.7399  -12.4825 H   0  0  0  0  0
   13.1354   17.1650  -10.8390 H   0  0  0  0  0
   11.4826   16.2741   -9.1975 H   0  0  0  0  0
   -3.4447    2.4834    4.4655 H   0  0  0  0  0
   -3.2478    1.6447    2.1506 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
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  5  6  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
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  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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 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
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 34 67  1  0  0  0
 35 36  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 40 41  2  0  0  0
 40 70  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
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 45 46  2  0  0  0
 45 73  1  0  0  0
 46 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555202

>  <PubChem CID>
10746877

>  <Formula>
C34H28Cl2N6O4

>  <Molecular Weight>
655.536000

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

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)NC(=O)C5=CC=NC=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=CN=C(C=C4)NC(=O)C5=CC=NC=C5)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C34H28Cl2N6O4/c1-21-6-9-23-4-3-5-28(33(23)40-21)46-20-25-26(35)10-11-27(32(25)36)42(2)31(44)19-39-30(43)13-8-22-7-12-29(38-18-22)41-34(45)24-14-16-37-17-15-24/h3-18H,19-20H2,1-2H3,(H,39,43)(H,38,41,45)/b13-8+

>  <InChI Key>
FQCRACXMMOWWKA-MDWZMJQESA-N

