
 CHEMBL542096

 71 73  0  0  0  0  0  0  0  0999 V2000
    4.6610    5.0126    8.0585 C   0  0  0  0  0
    6.1293    4.9880    7.7732 C   0  0  0  0  0
    6.5563    5.2241    6.5074 N   0  0  0  0  0
    7.8709    5.2320    6.1605 C   0  0  0  0  0
    8.8434    4.9865    7.1589 C   0  0  0  0  0
   10.2041    4.9991    6.8301 C   0  0  0  0  0
   10.6025    5.2531    5.5178 C   0  0  0  0  0
    9.6494    5.4878    4.5222 C   0  0  0  0  0
    8.2778    5.4796    4.8185 C   0  0  0  0  0
    7.4061    5.7194    3.7917 O   0  0  0  0  0
    6.0367    5.8862    3.8934 C   0  0  0  0  0
    5.4429    6.2233    2.5444 C   0  0  0  0  0
    5.2752    5.2095    1.5761 C   0  0  0  0  0
    4.7215    5.5135    0.3321 C   0  0  0  0  0
    4.3445    6.8183    0.0252 C   0  0  0  0  0
    4.4968    7.8503    0.9659 C   0  0  0  0  0
    5.0470    7.5509    2.2385 C   0  0  0  0  0
    5.3465    8.8572    3.4016 Cl  0  0  0  0  0
    4.1082    9.1923    0.6228 N   0  0  0  0  0
    3.2220    9.9248    1.5185 C   0  0  0  0  0
    4.5921    9.7801   -0.5270 C   0  0  0  0  0
    5.3657    9.1633   -1.2478 O   0  0  0  0  0
    4.2638   11.2133   -0.9153 C   0  0  0  0  0
    5.4648   12.0276   -0.8469 N   0  0  0  0  0
    5.4554   13.3560   -1.1435 C   0  0  0  0  0
    4.4241   13.9010   -1.5129 O   0  0  0  0  0
    6.7067   14.1384   -0.9957 C   0  0  0  0  0
    6.7859   15.4518   -1.2946 C   0  0  0  0  0
    8.0364   16.2583   -1.1502 C   0  0  0  0  0
    9.2031   15.7494   -0.5456 C   0  0  0  0  0
   10.3532   16.5314   -0.4413 C   0  0  0  0  0
   10.3795   17.8483   -0.9424 C   0  0  0  0  0
    9.2076   18.3581   -1.5380 C   0  0  0  0  0
    8.0523   17.5750   -1.6341 C   0  0  0  0  0
   11.6068   18.7130   -0.8683 C   0  0  0  0  0
   11.5604   19.8408   -1.3424 O   0  0  0  0  0
   12.7703   18.2768   -0.2974 N   0  0  0  0  0
   13.9490   19.1147   -0.2508 C   0  0  0  0  0
    5.7339    3.5389    1.9022 Cl  0  0  0  0  0
    8.4253    4.7322    8.4732 C   0  0  0  0  0
    7.0640    4.7315    8.7829 C   0  0  0  0  0
    1.8022    3.9912    2.3620 Cl  0  0  0  0  0
    4.4444    4.7991    9.1260 H   0  0  0  0  0
    4.1505    4.2524    7.4300 H   0  0  0  0  0
    4.2559    6.0157    7.8068 H   0  0  0  0  0
   10.9555    4.8147    7.5890 H   0  0  0  0  0
   11.6562    5.2670    5.2698 H   0  0  0  0  0
    9.9799    5.6837    3.5098 H   0  0  0  0  0
    5.8444    6.6964    4.6205 H   0  0  0  0  0
    5.5400    4.9729    4.2856 H   0  0  0  0  0
    4.5812    4.7313   -0.4042 H   0  0  0  0  0
    3.9142    7.0260   -0.9468 H   0  0  0  0  0
    2.8918    9.2979    2.3745 H   0  0  0  0  0
    2.2951   10.2131    0.9795 H   0  0  0  0  0
    3.7318   10.8289    1.9141 H   0  0  0  0  0
    3.5058   11.6739   -0.2550 H   0  0  0  0  0
    3.8524   11.2194   -1.9477 H   0  0  0  0  0
    6.3501   11.5937   -0.5388 H   0  0  0  0  0
    7.5716   13.6012   -0.6374 H   0  0  0  0  0
    5.9005   15.9548   -1.6762 H   0  0  0  0  0
    9.2457   14.7514   -0.1424 H   0  0  0  0  0
   11.2094   16.0805    0.0303 H   0  0  0  0  0
    9.1844   19.3658   -1.9343 H   0  0  0  0  0
    7.1686   17.9940   -2.1028 H   0  0  0  0  0
   12.8443   17.3398    0.1133 H   0  0  0  0  0
   14.2719   19.3725   -1.2817 H   0  0  0  0  0
   14.7775   18.5722    0.2536 H   0  0  0  0  0
   13.7346   20.0439    0.3179 H   0  0  0  0  0
    9.1493    4.5369    9.2550 H   0  0  0  0  0
    6.7421    4.5374    9.7979 H   0  0  0  0  0
    2.7481    3.3781    3.1502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  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
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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 19 21  1  0  0  0
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 24 25  1  0  0  0
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 32 35  1  0  0  0
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 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
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 42 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542096

>  <PubChem CID>
22113212

>  <Formula>
C31H29Cl3N4O4

>  <Molecular Weight>
627.947000

>  <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-methylbenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <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)NC)Cl)C=C1.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.Cl

>  <InChI Std. ID>
InChI=1S/C31H28Cl2N4O4.ClH/c1-19-7-11-21-5-4-6-26(30(21)36-19)41-18-23-24(32)14-15-25(29(23)33)37(3)28(39)17-35-27(38)16-10-20-8-12-22(13-9-20)31(40)34-2;/h4-16H,17-18H2,1-3H3,(H,34,40)(H,35,38);1H/b16-10+;

>  <InChI Key>
AKEWZQKXKAGNNM-QFHYWFJHSA-N

