
 CHEMBL554206

 70 72  0  0  0  0  0  0  0  0999 V2000
   -0.0262    4.8814    6.1498 C   0  0  0  0  0
    1.3398    4.3784    6.4935 C   0  0  0  0  0
    1.5601    3.6367    7.6648 C   0  0  0  0  0
    2.8074    3.1831    7.9489 N   0  0  0  0  0
    3.8505    3.4338    7.1159 C   0  0  0  0  0
    5.1229    2.9455    7.4185 C   0  0  0  0  0
    6.1874    3.1953    6.5538 C   0  0  0  0  0
    5.9883    3.9333    5.3844 C   0  0  0  0  0
    4.7064    4.4408    5.0604 C   0  0  0  0  0
    3.6371    4.1845    5.9378 C   0  0  0  0  0
    2.3841    4.6357    5.6586 N   0  0  0  0  0
    4.4813    5.1511    3.9155 O   0  0  0  0  0
    5.4070    5.2623    2.8932 C   0  0  0  0  0
    4.8626    6.0456    1.7153 C   0  0  0  0  0
    4.5905    5.3912    0.4873 C   0  0  0  0  0
    4.1625    6.1273   -0.6155 C   0  0  0  0  0
    4.0211    7.5028   -0.5345 C   0  0  0  0  0
    4.2745    8.1900    0.6641 C   0  0  0  0  0
    4.6799    7.4498    1.8083 C   0  0  0  0  0
    5.0797    8.2820    3.3205 Cl  0  0  0  0  0
    4.1442    9.6194    0.6847 N   0  0  0  0  0
    3.3231   10.2614    1.7050 C   0  0  0  0  0
    4.7699   10.3822   -0.2846 C   0  0  0  0  0
    5.4980    9.8415   -1.1071 O   0  0  0  0  0
    4.5775   11.8841   -0.3461 C   0  0  0  0  0
    5.3422   12.5396   -1.4041 N   0  0  0  0  0
    5.1877   13.8666   -1.6891 C   0  0  0  0  0
    5.8382   14.3603   -2.5997 O   0  0  0  0  0
    4.2113   14.7057   -0.9393 C   0  0  0  0  0
    3.9216   15.9730   -1.2891 C   0  0  0  0  0
    2.8984   16.8041   -0.5845 C   0  0  0  0  0
    2.6085   18.0796   -1.0901 C   0  0  0  0  0
    1.6372   18.8861   -0.4876 C   0  0  0  0  0
    0.9336   18.4348    0.6496 C   0  0  0  0  0
    1.2384   17.1625    1.1626 C   0  0  0  0  0
    2.1985   16.3555    0.5561 C   0  0  0  0  0
   -0.1212   19.2560    1.3292 C   0  0  0  0  0
   -0.5602   18.8687    2.4052 O   0  0  0  0  0
   -0.6168   20.4010    0.7723 N   0  0  0  0  0
   -1.6362   21.2054    1.4180 C   0  0  0  0  0
    4.7733    3.6505    0.2796 Cl  0  0  0  0  0
    1.7160    2.7209   -1.5254 Cl  0  0  0  0  0
   -0.7736    4.5942    6.9202 H   0  0  0  0  0
   -0.3427    4.4532    5.1758 H   0  0  0  0  0
   -0.0046    5.9882    6.0727 H   0  0  0  0  0
    0.7460    3.4187    8.3438 H   0  0  0  0  0
    5.2872    2.3682    8.3200 H   0  0  0  0  0
    7.1727    2.8124    6.7873 H   0  0  0  0  0
    6.8380    4.1012    4.7383 H   0  0  0  0  0
    5.6923    4.2373    2.5903 H   0  0  0  0  0
    6.3377    5.7574    3.2475 H   0  0  0  0  0
    3.9519    5.6244   -1.5514 H   0  0  0  0  0
    3.6980    8.0467   -1.4150 H   0  0  0  0  0
    2.8373    9.5154    2.3685 H   0  0  0  0  0
    2.5008   10.8345    1.2273 H   0  0  0  0  0
    3.9387   10.9465    2.3256 H   0  0  0  0  0
    4.8694   12.3334    0.6274 H   0  0  0  0  0
    3.4948   12.0484   -0.5322 H   0  0  0  0  0
    6.0056   11.9942   -1.9741 H   0  0  0  0  0
    3.7023   14.2564   -0.1084 H   0  0  0  0  0
    4.4275   16.4085   -2.1474 H   0  0  0  0  0
    3.1321   18.4508   -1.9630 H   0  0  0  0  0
    1.4586   19.8573   -0.9186 H   0  0  0  0  0
    0.7196   16.7799    2.0330 H   0  0  0  0  0
    2.3724   15.3880    0.9951 H   0  0  0  0  0
   -0.2926   20.7170   -0.1487 H   0  0  0  0  0
   -1.9274   20.8156    2.4160 H   0  0  0  0  0
   -2.5419   21.2328    0.7770 H   0  0  0  0  0
   -1.2551   22.2392    1.5483 H   0  0  0  0  0
    1.0953    3.5185   -0.5924 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  8  9  2  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  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
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554206

>  <PubChem CID>
45260029

>  <Formula>
C30H28Cl3N5O4

>  <Molecular Weight>
628.935000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN=C2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl.Cl

>  <Isomeric SMILES>
CC1=CN=C2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C30H27Cl2N5O4.ClH/c1-18-15-34-23-5-4-6-25(29(23)36-18)41-17-21-22(31)12-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-7-10-20(11-8-19)30(40)33-2;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);1H/b14-9+;

>  <InChI Key>
AFSNDUSSWFDOIU-KYIGKLDSSA-N

