
 CHEMBL555465

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.6415    0.1078   -0.2099 C   0  0  0  0  0
    5.9496    0.7965   -1.5004 C   0  0  0  0  0
    6.5415    0.1220   -2.5488 C   0  0  0  0  0
    6.8388    0.7222   -3.7198 N   0  0  0  0  0
    6.5232    2.0273   -3.8298 C   0  0  0  0  0
    6.7932    2.6581   -5.0363 C   0  0  0  0  0
    6.4771    3.9966   -5.2451 C   0  0  0  0  0
    5.8788    4.7175   -4.2227 C   0  0  0  0  0
    5.6127    4.1097   -2.9884 C   0  0  0  0  0
    5.9216    2.7528   -2.7679 C   0  0  0  0  0
    5.6493    2.1108   -1.6025 N   0  0  0  0  0
    4.9730    4.9568   -2.1105 O   0  0  0  0  0
    5.2290    4.7667   -0.7210 C   0  0  0  0  0
    4.5164    5.8706    0.0332 C   0  0  0  0  0
    3.1831    5.6893    0.4541 C   0  0  0  0  0
    2.5162    6.6727    1.1869 C   0  0  0  0  0
    3.1545    7.8683    1.4975 C   0  0  0  0  0
    4.4614    8.1086    1.0549 C   0  0  0  0  0
    5.1419    7.1065    0.3189 C   0  0  0  0  0
    6.8110    7.3530   -0.1185 Cl  0  0  0  0  0
    5.0761    9.3582    1.3905 N   0  0  0  0  0
    4.9458    9.7999    2.7777 C   0  0  0  0  0
    5.3789   10.2478    0.3500 C   0  0  0  0  0
    5.1152   10.0209   -0.8372 O   0  0  0  0  0
    6.0656   11.5725    0.7212 C   0  0  0  0  0
    5.3672   12.6904    0.1173 N   0  0  0  0  0
    4.2628   13.2251    0.7274 C   0  0  0  0  0
    3.8353   12.8821    1.8222 O   0  0  0  0  0
    3.6068   14.2495   -0.1074 C   0  0  0  0  0
    2.2697   14.3103   -0.1548 C   0  0  0  0  0
    1.5985   15.3233   -0.9642 C   0  0  0  0  0
    1.4655   15.1644   -2.3452 C   0  0  0  0  0
    0.8464   16.1590   -3.1102 C   0  0  0  0  0
    0.3559   17.3252   -2.5078 C   0  0  0  0  0
    0.4916   17.4764   -1.1271 C   0  0  0  0  0
    1.1085   16.4815   -0.3594 C   0  0  0  0  0
   -0.2486   18.2809   -3.3512 N   0  0  0  0  0
   -0.7925   19.4989   -2.9871 C   0  0  0  0  0
   -0.8489   19.9721   -1.8571 O   0  0  0  0  0
   -1.3572   20.2670   -4.1577 C   0  0  0  0  0
    2.2839    4.2488    0.1116 Cl  0  0  0  0  0
    5.0742   -0.8105   -0.3906 H   0  0  0  0  0
    5.0401    0.7527    0.4395 H   0  0  0  0  0
    6.5687   -0.1393    0.3156 H   0  0  0  0  0
    6.7949   -0.9303   -2.4834 H   0  0  0  0  0
    7.2521    2.0842   -5.8384 H   0  0  0  0  0
    6.6885    4.4681   -6.2010 H   0  0  0  0  0
    5.6162    5.7622   -4.3765 H   0  0  0  0  0
    6.3063    4.7667   -0.5203 H   0  0  0  0  0
    4.8460    3.8125   -0.3573 H   0  0  0  0  0
    1.4901    6.5155    1.5119 H   0  0  0  0  0
    2.6028    8.6272    2.0469 H   0  0  0  0  0
    4.7460    8.9534    3.4429 H   0  0  0  0  0
    4.1380   10.5317    2.8538 H   0  0  0  0  0
    5.8840   10.2488    3.1128 H   0  0  0  0  0
    7.0752   11.5499    0.2985 H   0  0  0  0  0
    6.1504   11.7538    1.7902 H   0  0  0  0  0
    5.4708   12.8123   -0.8825 H   0  0  0  0  0
    4.2434   14.9355   -0.6530 H   0  0  0  0  0
    1.6399   13.6214    0.4016 H   0  0  0  0  0
    1.8396   14.2686   -2.8358 H   0  0  0  0  0
    0.7577   16.0053   -4.1825 H   0  0  0  0  0
    0.1304   18.3593   -0.6094 H   0  0  0  0  0
    1.2068   16.6271    0.7144 H   0  0  0  0  0
   -0.2826   18.0386   -4.3328 H   0  0  0  0  0
   -1.2058   19.7489   -5.1084 H   0  0  0  0  0
   -0.8631   21.2410   -4.2140 H   0  0  0  0  0
   -2.4310   20.4066   -4.0054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
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 27 28  2  0  0  0
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 33 34  2  0  0  0
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 34 35  1  0  0  0
 34 37  1  0  0  0
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 37 38  1  0  0  0
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 40 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555465

>  <PubChem CID>
10793563

>  <Formula>
C30H27Cl2N5O4

>  <Molecular Weight>
592.477000

>  <IUPAC Name>
(E)-3-(4-acetamidophenyl)-N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN=C2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)NC(=O)C)Cl

>  <Isomeric SMILES>
CC1=CN=C2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)NC(=O)C)Cl

>  <InChI Std. ID>
InChI=1S/C30H27Cl2N5O4/c1-18-15-33-24-5-4-6-26(30(24)35-18)41-17-22-23(31)12-13-25(29(22)32)37(3)28(40)16-34-27(39)14-9-20-7-10-21(11-8-20)36-19(2)38/h4-15H,16-17H2,1-3H3,(H,34,39)(H,36,38)/b14-9+

>  <InChI Key>
CZXIPZLCSSFVQP-NTEUORMPSA-N

