
 CHEMBL3810210

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.4430    0.5528   -4.4607 C   0  0  0  0  0
    2.0743    1.2717   -3.4074 O   0  0  0  0  0
    3.4371    1.1857   -3.3663 C   0  0  0  0  0
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    4.1343    2.2395   -2.7555 C   0  0  0  0  0
    3.6451    3.3888   -2.1942 N   0  0  0  0  0
    4.6596    4.2232   -1.7707 C   0  0  0  0  0
    5.8408    3.5180   -1.9722 C   0  0  0  0  0
    7.1704    3.9511   -1.6591 C   0  0  0  0  0
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    8.9193    5.1442   -0.4531 C   0  0  0  0  0
    9.8399    4.3446   -0.5041 O   0  0  0  0  0
    8.9732    6.5177   -0.3141 N   0  0  0  0  0
   10.1261    7.3073   -0.1148 C   0  0  0  0  0
   11.3899    6.7658    0.1203 C   0  0  0  0  0
   12.4870    7.5992    0.3381 C   0  0  0  0  0
   12.3309    8.9836    0.3125 C   0  0  0  0  0
   11.0782    9.5540    0.0567 C   0  0  0  0  0
    9.9764    8.7049   -0.1367 C   0  0  0  0  0
   10.8972   11.0152    0.0531 C   0  0  0  0  0
   11.7811   11.8579   -0.5091 C   0  0  0  0  0
   11.6703   13.3238   -0.4939 C   0  0  0  0  0
   10.8457   13.8845    0.4224 N   0  0  0  0  0
   10.7683   15.2264    0.4836 C   0  0  0  0  0
   11.4967   16.0665   -0.3880 C   0  0  0  0  0
   11.3758   17.4640   -0.2994 C   0  0  0  0  0
   10.5435   18.0336    0.6607 C   0  0  0  0  0
    9.8386   17.2059    1.5278 C   0  0  0  0  0
    9.9515   15.8184    1.4355 C   0  0  0  0  0
    8.8181   17.9033    2.7258 Cl  0  0  0  0  0
   12.3363   15.4640   -1.3280 C   0  0  0  0  0
   12.4331   14.0777   -1.3761 C   0  0  0  0  0
    4.3941    5.5475   -1.2765 C   0  0  0  0  0
    5.1770    6.4336   -0.9675 O   0  0  0  0  0
    3.0634    5.7651   -1.1825 O   0  0  0  0  0
    0.3904    0.8518   -4.4815 H   0  0  0  0  0
    1.4767   -0.5256   -4.2777 H   0  0  0  0  0
    1.8812    0.8032   -5.4329 H   0  0  0  0  0
    3.7350   -0.7385   -4.3184 H   0  0  0  0  0
    6.1709   -0.7106   -4.1274 H   0  0  0  0  0
    7.3476    1.1838   -3.0499 H   0  0  0  0  0
    2.6631    3.6279   -2.1551 H   0  0  0  0  0
    7.9576    3.6383   -2.3459 H   0  0  0  0  0
    6.8211    5.0200    0.1603 H   0  0  0  0  0
    8.0978    7.0185   -0.4221 H   0  0  0  0  0
   11.5531    5.6932    0.1610 H   0  0  0  0  0
   13.4626    7.1646    0.5384 H   0  0  0  0  0
   13.1971    9.6105    0.5099 H   0  0  0  0  0
    8.9978    9.1430   -0.3206 H   0  0  0  0  0
    9.9981   11.3945    0.5330 H   0  0  0  0  0
   12.6564   11.4670   -1.0201 H   0  0  0  0  0
   11.9304   18.1125   -0.9743 H   0  0  0  0  0
   10.4527   19.1142    0.7289 H   0  0  0  0  0
    9.3975   15.1800    2.1192 H   0  0  0  0  0
   12.9224   16.0638   -2.0196 H   0  0  0  0  0
   13.0907   13.6043   -2.0980 H   0  0  0  0  0
    3.0129    6.6834   -0.8473 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  4  2  0  0  0
  3  8  1  0  0  0
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  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  8  9  1  0  0  0
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 38 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3810210

>  <PubChem CID>
127043618

>  <Formula>
C30H22ClN3O4

>  <Molecular Weight>
523.973000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1NC(=C2C=CC(=O)NC3=CC=CC(=C3)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC2=C1NC(=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/c1-38-26-7-3-6-23-24(29(30(36)37)34-28(23)26)14-15-27(35)33-22-5-2-4-18(16-22)8-12-21-13-10-19-9-11-20(31)17-25(19)32-21/h2-17,34H,1H3,(H,33,35)(H,36,37)/b12-8+,15-14+

>  <InChI Key>
BCDSYHCOCSCCQZ-CCQVQAEASA-N

