
 CHEMBL134028

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.5940    0.5682   -4.5263 C   0  0  0  0  0
    2.7448    1.3173   -3.2359 C   0  0  0  0  0
    3.9500    1.8772   -2.9780 N   0  0  0  0  0
    4.1189    2.5572   -1.8266 C   0  0  0  0  0
    3.0805    2.6966   -0.8838 C   0  0  0  0  0
    1.8462    2.1034   -1.1684 C   0  0  0  0  0
    1.6741    1.4042   -2.3571 C   0  0  0  0  0
    3.2876    3.4261    0.2965 C   0  0  0  0  0
    4.5219    4.0221    0.5486 C   0  0  0  0  0
    5.5607    3.8732   -0.3637 C   0  0  0  0  0
    5.3419    3.1564   -1.5452 C   0  0  0  0  0
    6.7831    4.4743   -0.2479 O   0  0  0  0  0
    7.3671    4.4916    1.0565 C   0  0  0  0  0
    8.3914    5.6039    1.0832 C   0  0  0  0  0
    7.9846    6.9338    1.3090 C   0  0  0  0  0
    8.9028    7.9864    1.2860 C   0  0  0  0  0
   10.2501    7.7371    1.0450 C   0  0  0  0  0
   10.6970    6.4278    0.8330 C   0  0  0  0  0
    9.7599    5.3644    0.8262 C   0  0  0  0  0
   10.2819    3.7724    0.3420 Cl  0  0  0  0  0
   12.0971    6.2115    0.6414 N   0  0  0  0  0
   12.7855    7.0529   -0.3307 C   0  0  0  0  0
   12.7861    5.4187    1.5662 C   0  0  0  0  0
   12.2548    4.9001    2.5552 O   0  0  0  0  0
   14.2909    5.2469    1.3287 C   0  0  0  0  0
   14.8366    4.3581    2.3347 N   0  0  0  0  0
   16.1811    4.1682    2.4767 C   0  0  0  0  0
   17.0306    4.7293    1.7976 O   0  0  0  0  0
   16.5042    3.2003    3.5517 C   0  0  0  0  0
   17.7663    3.0649    3.9850 C   0  0  0  0  0
   18.1565    2.1097    5.0295 C   0  0  0  0  0
   19.1326    2.4784    5.9646 C   0  0  0  0  0
   19.5447    1.5824    6.9590 C   0  0  0  0  0
   18.9963    0.2956    7.0149 C   0  0  0  0  0
   18.0206   -0.0760    6.0837 C   0  0  0  0  0
   17.6122    0.8205    5.0928 C   0  0  0  0  0
   19.3994   -0.7017    8.0458 C   0  0  0  0  0
   18.6201   -1.5887    8.3754 O   0  0  0  0  0
   20.6773   -0.5804    8.5501 N   0  0  0  0  0
   21.2134   -1.5331    9.4911 C   0  0  0  0  0
    6.3333    7.3568    1.6129 Cl  0  0  0  0  0
    1.7361    0.9497   -5.0892 H   0  0  0  0  0
    2.4469   -0.4978   -4.3268 H   0  0  0  0  0
    3.4858    0.6820   -5.1503 H   0  0  0  0  0
    1.0151    2.1863   -0.4731 H   0  0  0  0  0
    0.7204    0.9425   -2.5901 H   0  0  0  0  0
    2.4809    3.5539    1.0154 H   0  0  0  0  0
    4.6233    4.6274    1.4433 H   0  0  0  0  0
    6.1451    3.0654   -2.2718 H   0  0  0  0  0
    7.8123    3.5121    1.2601 H   0  0  0  0  0
    6.6505    4.6499    1.8677 H   0  0  0  0  0
    8.5725    9.0075    1.4651 H   0  0  0  0  0
   10.9481    8.5698    1.0681 H   0  0  0  0  0
   12.0798    7.4936   -1.0421 H   0  0  0  0  0
   13.4961    6.4460   -0.8988 H   0  0  0  0  0
   13.3321    7.8401    0.1965 H   0  0  0  0  0
   14.7991    6.2130    1.4013 H   0  0  0  0  0
   14.4707    4.7929    0.3503 H   0  0  0  0  0
   14.1662    3.9256    2.9638 H   0  0  0  0  0
   15.6908    2.6131    3.9587 H   0  0  0  0  0
   18.5590    3.6881    3.5752 H   0  0  0  0  0
   19.5691    3.4753    5.9381 H   0  0  0  0  0
   20.2721    1.9171    7.6928 H   0  0  0  0  0
   17.5808   -1.0711    6.1215 H   0  0  0  0  0
   16.8714    0.4909    4.3681 H   0  0  0  0  0
   21.3271    0.0522    8.1053 H   0  0  0  0  0
   20.4255   -2.1302    9.9566 H   0  0  0  0  0
   21.7615   -0.9817   10.2588 H   0  0  0  0  0
   21.9038   -2.1903    8.9563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134028

>  <PubChem CID>
10507644

>  <Formula>
C31H28Cl2N4O4

>  <Molecular Weight>
591.489000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-7-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C=CC(=C2)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl

>  <InChI Std. ID>
InChI=1S/C31H28Cl2N4O4/c1-19-4-8-21-11-12-23(16-26(21)36-19)41-18-24-25(32)13-14-27(30(24)33)37(3)29(39)17-35-28(38)15-7-20-5-9-22(10-6-20)31(40)34-2/h4-16H,17-18H2,1-3H3,(H,34,40)(H,35,38)/b15-7+

>  <InChI Key>
FFLXICKALYZDGU-VIZOYTHASA-N

