
 CHEMBL3809483

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.2574    1.8803    0.9821 C   0  0  0  0  0
    1.0466    1.5073    0.6637 C   0  0  0  0  0
    1.3231    0.2096    0.2197 C   0  0  0  0  0
    0.2630   -0.7013    0.0819 C   0  0  0  0  0
   -1.0558   -0.3296    0.3887 C   0  0  0  0  0
   -1.3027    0.9664    0.8439 C   0  0  0  0  0
   -2.0668   -1.3073    0.2475 N   0  0  0  0  0
   -3.4304   -1.0998    0.3394 C   0  0  0  0  0
   -4.0072   -0.0244    0.4231 O   0  0  0  0  0
   -4.1941   -2.3777    0.3033 C   0  0  0  0  0
   -5.5356   -2.3650    0.2434 C   0  0  0  0  0
   -6.3735   -3.5283    0.2670 C   0  0  0  0  0
   -7.6288   -3.5746    0.8620 C   0  0  0  0  0
   -8.0796   -4.8685    0.7193 N   0  0  0  0  0
   -7.1825   -5.6412    0.0264 C   0  0  0  0  0
   -6.1034   -4.8195   -0.2990 C   0  0  0  0  0
   -5.0553   -5.3789   -1.0656 C   0  0  0  0  0
   -5.1041   -6.7266   -1.4435 C   0  0  0  0  0
   -6.1843   -7.5247   -1.0790 C   0  0  0  0  0
   -7.2423   -6.9901   -0.3433 C   0  0  0  0  0
   -8.5849   -7.9702    0.0920 Cl  0  0  0  0  0
   -8.3956   -2.5618    1.5365 C   0  0  0  0  0
   -8.1261   -1.3874    1.7202 O   0  0  0  0  0
   -9.5642   -3.0703    1.9907 O   0  0  0  0  0
    2.6834   -0.1935   -0.1660 C   0  0  0  0  0
    3.7819    0.1528    0.5262 C   0  0  0  0  0
    5.1485   -0.2297    0.1441 C   0  0  0  0  0
    5.3542   -0.6235   -1.1351 N   0  0  0  0  0
    6.5991   -0.9635   -1.5130 C   0  0  0  0  0
    7.6911   -0.9452   -0.6183 C   0  0  0  0  0
    8.9725   -1.3283   -1.0497 C   0  0  0  0  0
    9.1772   -1.7175   -2.3711 C   0  0  0  0  0
    8.1036   -1.7184   -3.2550 C   0  0  0  0  0
    6.8298   -1.3459   -2.8259 C   0  0  0  0  0
    8.3516   -2.1851   -4.8929 Cl  0  0  0  0  0
    7.4540   -0.5336    0.6966 C   0  0  0  0  0
    6.1703   -0.1610    1.0811 C   0  0  0  0  0
   -0.4665    2.8873    1.3337 H   0  0  0  0  0
    1.8389    2.2463    0.7525 H   0  0  0  0  0
    0.4762   -1.7058   -0.2756 H   0  0  0  0  0
   -2.3009    1.2968    1.1144 H   0  0  0  0  0
   -1.7461   -2.2407    0.0297 H   0  0  0  0  0
   -3.6387   -3.3014    0.3881 H   0  0  0  0  0
   -6.0404   -1.3975    0.2198 H   0  0  0  0  0
   -8.9691   -5.1938    1.0762 H   0  0  0  0  0
   -4.2130   -4.7705   -1.3808 H   0  0  0  0  0
   -4.2925   -7.1493   -2.0310 H   0  0  0  0  0
   -6.2046   -8.5691   -1.3804 H   0  0  0  0  0
   -9.9798   -2.2894    2.4143 H   0  0  0  0  0
    2.7662   -0.8125   -1.0572 H   0  0  0  0  0
    3.6960    0.7394    1.4360 H   0  0  0  0  0
    9.8140   -1.3243   -0.3605 H   0  0  0  0  0
   10.1688   -2.0132   -2.7032 H   0  0  0  0  0
    5.9969   -1.3490   -3.5241 H   0  0  0  0  0
    8.2602   -0.4977    1.4247 H   0  0  0  0  0
    5.9799    0.1613    2.0993 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 37  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 36  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 54  1  0  0  0
 36 37  2  0  0  0
 36 55  1  0  0  0
 37 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3809483

>  <PubChem CID>
127043243

>  <Formula>
C29H19Cl2N3O3

>  <Molecular Weight>
528.389000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)C=CC2=C(NC3=C2C=CC=C3Cl)C(=O)O)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)/C=C/C2=C(NC3=C2C=CC=C3Cl)C(=O)O)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

>  <InChI Std. ID>
InChI=1S/C29H19Cl2N3O3/c30-19-10-8-18-9-12-20(32-25(18)16-19)11-7-17-3-1-4-21(15-17)33-26(35)14-13-23-22-5-2-6-24(31)27(22)34-28(23)29(36)37/h1-16,34H,(H,33,35)(H,36,37)/b11-7+,14-13+

>  <InChI Key>
CNLJNJBKOVXRBN-GYZZCKOYSA-N

