
 CHEMBL3808608

 60 64  0  0  0  0  0  0  0  0999 V2000
    9.0941    3.0216   -7.3527 C   0  0  0  0  0
    8.6757    2.5522   -6.0762 O   0  0  0  0  0
    8.0978    3.4859   -5.2560 C   0  0  0  0  0
    7.2465    2.9547   -4.2811 C   0  0  0  0  0
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    5.3516    4.7637   -1.7447 C   0  0  0  0  0
    5.7273    3.5993   -2.3865 N   0  0  0  0  0
    4.4663    4.7454   -0.6148 C   0  0  0  0  0
    4.0681    5.6652    0.0801 O   0  0  0  0  0
    4.0515    3.4804   -0.3523 O   0  0  0  0  0
    5.9799    7.1992   -2.1208 C   0  0  0  0  0
    4.9280    7.9222   -1.7062 C   0  0  0  0  0
    5.0756    9.3956   -1.5553 C   0  0  0  0  0
    6.0230    9.9827   -2.0635 O   0  0  0  0  0
    4.0659    9.9485   -0.7934 N   0  0  0  0  0
    3.8615   11.3250   -0.5420 C   0  0  0  0  0
    4.5506   12.3380   -1.2151 C   0  0  0  0  0
    4.2997   13.6825   -0.9324 C   0  0  0  0  0
    3.3584   14.0290    0.0318 C   0  0  0  0  0
    2.6581   13.0311    0.7132 C   0  0  0  0  0
    2.9038   11.6820    0.4185 C   0  0  0  0  0
    1.6998   13.4243    1.7449 C   0  0  0  0  0
    2.0303   13.4135    3.0460 C   0  0  0  0  0
    1.1308   13.8687    4.1140 C   0  0  0  0  0
    0.0732   14.6326    3.7507 N   0  0  0  0  0
   -0.7596   15.0796    4.7051 C   0  0  0  0  0
   -0.5821   14.7647    6.0693 C   0  0  0  0  0
   -1.4899   15.2384    7.0317 C   0  0  0  0  0
   -2.5660   16.0344    6.6452 C   0  0  0  0  0
   -2.7283   16.3560    5.3020 C   0  0  0  0  0
   -1.8330   15.8802    4.3452 C   0  0  0  0  0
   -4.0476   17.3499    4.8185 Cl  0  0  0  0  0
    0.5188   13.9766    6.4211 C   0  0  0  0  0
    1.3925   13.5310    5.4342 C   0  0  0  0  0
    9.3925    2.1512   -7.9450 H   0  0  0  0  0
    9.9656    3.6781   -7.2696 H   0  0  0  0  0
    8.2725    3.5191   -7.8794 H   0  0  0  0  0
    7.0768    1.8841   -4.2246 H   0  0  0  0  0
    7.8832    6.7997   -4.4819 H   0  0  0  0  0
    9.0083    5.2896   -6.0443 H   0  0  0  0  0
    5.3933    2.6841   -2.1128 H   0  0  0  0  0
    3.4673    3.6034    0.4242 H   0  0  0  0  0
    6.9100    7.7335   -2.3214 H   0  0  0  0  0
    3.9548    7.4878   -1.5294 H   0  0  0  0  0
    3.4411    9.3100   -0.3170 H   0  0  0  0  0
    5.2848   12.1156   -1.9831 H   0  0  0  0  0
    4.8438   14.4569   -1.4667 H   0  0  0  0  0
    3.1780   15.0786    0.2526 H   0  0  0  0  0
    2.3509   10.9156    0.9555 H   0  0  0  0  0
    0.7289   13.7709    1.4003 H   0  0  0  0  0
    3.0135   13.0723    3.3576 H   0  0  0  0  0
   -1.3627   14.9912    8.0832 H   0  0  0  0  0
   -3.2669   16.4003    7.3907 H   0  0  0  0  0
   -1.9667   16.1361    3.2974 H   0  0  0  0  0
    0.7045   13.7087    7.4580 H   0  0  0  0  0
    2.2507   12.9230    5.7003 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  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
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 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808608

>  <PubChem CID>
127043617

>  <Formula>
C30H22ClN3O4

>  <Molecular Weight>
523.973000

>  <IUPAC Name>
3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-6-methoxy-1H-indole-2-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C(=C(N2)C(=O)O)C=CC(=O)NC3=CC=CC(=C3)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C(=C(N2)C(=O)O)/C=C/C(=O)NC3=CC=CC(=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

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

>  <InChI Key>
LXONEYAEDYHLJT-ZRKUIFQGSA-N

