
 CHEMBL3808613

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.0324    1.1811    4.3451 C   0  0  0  0  0
    2.4477    1.2317    4.2088 O   0  0  0  0  0
    2.9205    1.9034    3.1123 C   0  0  0  0  0
    2.2349    2.9158    2.4302 C   0  0  0  0  0
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    4.8233    2.1246    1.6039 C   0  0  0  0  0
    4.2036    1.5328    2.7090 C   0  0  0  0  0
    4.4635    3.8637   -0.1746 N   0  0  0  0  0
    3.4660    4.7505   -0.5210 C   0  0  0  0  0
    2.4541    4.5714    0.4076 C   0  0  0  0  0
    1.2286    5.2988    0.4368 C   0  0  0  0  0
    0.0954    4.8323   -0.1057 C   0  0  0  0  0
   -1.1707    5.6049    0.0002 C   0  0  0  0  0
   -1.1775    6.7882    0.3053 O   0  0  0  0  0
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   -3.6222    5.1338   -0.1926 C   0  0  0  0  0
   -4.0956    6.4348   -0.0470 C   0  0  0  0  0
   -5.4701    6.6777   -0.0273 C   0  0  0  0  0
   -6.3764    5.6211   -0.1460 C   0  0  0  0  0
   -5.9261    4.3028   -0.2900 C   0  0  0  0  0
   -4.5419    4.0798   -0.3188 C   0  0  0  0  0
   -6.9251    3.2224   -0.4044 C   0  0  0  0  0
   -6.6676    1.9067   -0.5131 C   0  0  0  0  0
   -7.7072    0.8694   -0.6224 C   0  0  0  0  0
   -8.9976    1.2759   -0.6237 N   0  0  0  0  0
   -9.9661    0.3507   -0.7225 C   0  0  0  0  0
   -9.6854   -1.0287   -0.8240 C   0  0  0  0  0
  -10.7313   -1.9613   -0.9246 C   0  0  0  0  0
  -12.0552   -1.5279   -0.9253 C   0  0  0  0  0
  -12.3275   -0.1676   -0.8258 C   0  0  0  0  0
  -11.2907    0.7586   -0.7256 C   0  0  0  0  0
  -13.9605    0.3756   -0.8267 Cl  0  0  0  0  0
   -8.3449   -1.4260   -0.8208 C   0  0  0  0  0
   -7.3429   -0.4667   -0.7190 C   0  0  0  0  0
    3.5536    5.6366   -1.6474 C   0  0  0  0  0
    2.7300    6.4315   -2.0648 O   0  0  0  0  0
    4.7387    5.4870   -2.2809 O   0  0  0  0  0
    0.8016    0.4934    5.1646 H   0  0  0  0  0
    0.5619    0.7880    3.4371 H   0  0  0  0  0
    0.6225    2.1604    4.6101 H   0  0  0  0  0
    1.2553    3.2542    2.7455 H   0  0  0  0  0
    5.8178    1.8195    1.2957 H   0  0  0  0  0
    4.7317    0.7589    3.2623 H   0  0  0  0  0
    5.3349    3.7820   -0.6813 H   0  0  0  0  0
    1.2342    6.2641    0.9409 H   0  0  0  0  0
    0.0806    3.8810   -0.6224 H   0  0  0  0  0
   -2.0661    3.8073   -0.3868 H   0  0  0  0  0
   -3.4218    7.2813    0.0427 H   0  0  0  0  0
   -5.8351    7.6963    0.0808 H   0  0  0  0  0
   -7.4414    5.8433   -0.1237 H   0  0  0  0  0
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  -10.5203   -3.0254   -1.0026 H   0  0  0  0  0
  -12.8635   -2.2501   -1.0031 H   0  0  0  0  0
  -11.5115    1.8199   -0.6482 H   0  0  0  0  0
   -8.0732   -2.4758   -0.8969 H   0  0  0  0  0
   -6.3014   -0.7703   -0.7161 H   0  0  0  0  0
    4.6630    6.1364   -3.0119 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
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 28 34  1  0  0  0
 28 29  1  0  0  0
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 31 32  2  0  0  0
 31 33  1  0  0  0
 32 57  1  0  0  0
 34 35  2  0  0  0
 34 58  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808613

>  <PubChem CID>
127043248

>  <Formula>
C30H22ClN3O4

>  <Molecular Weight>
523.973000

>  <IUPAC Name>
3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-5-methoxy-1H-indole-2-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC(=C2C=CC(=O)NC3=CC=CC(=C3)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC(=C2/C=C/C(=O)NC3=CC=CC(=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H22ClN3O4/c1-38-23-11-13-26-25(17-23)24(29(34-26)30(36)37)12-14-28(35)33-22-4-2-3-18(15-22)5-9-21-10-7-19-6-8-20(31)16-27(19)32-21/h2-17,34H,1H3,(H,33,35)(H,36,37)/b9-5+,14-12+

>  <InChI Key>
NJVMCVNHNUOPCA-BNCZNCEZSA-N

