
 CHEMBL298463

 68 71  0  0  0  0  0  0  0  0999 V2000
    9.5074    2.7635   -1.8024 C   0  0  0  0  0
    9.2187    3.5477   -3.0429 C   0  0  0  0  0
   10.1341    3.5517   -4.0191 N   0  0  0  0  0
    9.8165    4.2704   -5.1111 C   0  0  0  0  0
    8.6352    4.9828   -5.2662 C   0  0  0  0  0
    8.3542    5.7212   -6.4307 C   0  0  0  0  0
    7.1586    6.4183   -6.5410 C   0  0  0  0  0
    6.2582    6.3923   -5.4826 C   0  0  0  0  0
    6.5462    5.6740   -4.3093 C   0  0  0  0  0
    7.7378    4.9280   -4.1908 C   0  0  0  0  0
    8.0384    4.1881   -3.1016 N   0  0  0  0  0
    5.5554    5.8092   -3.3580 O   0  0  0  0  0
    5.8533    5.3684   -2.0319 C   0  0  0  0  0
    4.8728    6.0336   -1.0925 C   0  0  0  0  0
    3.7295    5.3586   -0.6306 C   0  0  0  0  0
    2.8440    5.9747    0.2561 C   0  0  0  0  0
    3.0620    7.2873    0.6685 C   0  0  0  0  0
    4.1546    8.0119    0.1780 C   0  0  0  0  0
    5.0792    7.3695   -0.6727 C   0  0  0  0  0
    6.5263    8.2155   -1.1501 Cl  0  0  0  0  0
    4.2933    9.3629    0.5935 N   0  0  0  0  0
    4.3881    9.5991    2.0305 C   0  0  0  0  0
    4.3603   10.4812   -0.2395 C   0  0  0  0  0
    4.7232   11.5746    0.2174 O   0  0  0  0  0
    4.0231   10.4088   -1.7472 C   0  0  0  0  0
    3.2727    9.2898   -2.2789 N   0  0  0  0  0
    1.9165    9.1923   -2.1018 C   0  0  0  0  0
    1.2273   10.0319   -1.5420 O   0  0  0  0  0
    1.3829    7.8946   -2.5883 C   0  0  0  0  0
    0.1686    7.4799   -2.1983 C   0  0  0  0  0
   -0.4181    6.1654   -2.5201 C   0  0  0  0  0
    0.3226    5.1149   -3.0753 C   0  0  0  0  0
   -0.2662    3.8735   -3.3293 C   0  0  0  0  0
   -1.6086    3.6522   -3.0170 C   0  0  0  0  0
   -2.3635    4.6906   -2.4604 C   0  0  0  0  0
   -1.7685    5.9353   -2.2106 C   0  0  0  0  0
   -2.1884    2.3157   -3.3225 C   0  0  0  0  0
   -1.7128    1.6325   -4.2223 O   0  0  0  0  0
   -3.2353    1.8975   -2.5282 N   0  0  0  0  0
   -3.7950    0.5831   -2.7061 C   0  0  0  0  0
    3.3409    3.7466   -1.1188 Cl  0  0  0  0  0
   10.5853    2.7151   -1.6164 H   0  0  0  0  0
    9.1175    1.7480   -1.9058 H   0  0  0  0  0
    9.0342    3.2353   -0.9348 H   0  0  0  0  0
   10.5758    4.2604   -5.8888 H   0  0  0  0  0
    9.0656    5.7509   -7.2537 H   0  0  0  0  0
    6.9323    6.9848   -7.4406 H   0  0  0  0  0
    5.3245    6.9450   -5.5614 H   0  0  0  0  0
    6.8623    5.6492   -1.7126 H   0  0  0  0  0
    5.7837    4.2771   -1.9823 H   0  0  0  0  0
    1.9648    5.4433    0.6151 H   0  0  0  0  0
    2.3376    7.7595    1.3299 H   0  0  0  0  0
    5.2404   10.2535    2.2398 H   0  0  0  0  0
    4.5308    8.6670    2.5859 H   0  0  0  0  0
    3.4728   10.0959    2.3653 H   0  0  0  0  0
    4.9677   10.4513   -2.2995 H   0  0  0  0  0
    3.4598   11.3196   -1.9866 H   0  0  0  0  0
    3.7901    8.5392   -2.7148 H   0  0  0  0  0
    2.0337    7.3014   -3.2143 H   0  0  0  0  0
   -0.4373    8.1311   -1.5712 H   0  0  0  0  0
    1.3754    5.2268   -3.3222 H   0  0  0  0  0
    0.3320    3.0764   -3.7681 H   0  0  0  0  0
   -3.4195    4.5615   -2.2419 H   0  0  0  0  0
   -2.3779    6.7288   -1.7817 H   0  0  0  0  0
   -3.4449    2.3988   -1.6770 H   0  0  0  0  0
   -4.1779    0.4880   -3.7267 H   0  0  0  0  0
   -4.6069    0.4440   -1.9887 H   0  0  0  0  0
   -3.0174   -0.1683   -2.5414 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  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 48  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 49  1  0  0  0
 13 50  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 51  1  0  0  0
 17 18  1  0  0  0
 17 52  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 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 65  1  0  0  0
 40 66  1  0  0  0
 40 67  1  0  0  0
 40 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298463

>  <PubChem CID>
10651074

>  <Formula>
C30H27Cl2N5O4

>  <Molecular Weight>
592.477000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinazolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=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

>  <Isomeric SMILES>
CC1=NC=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

>  <InChI Std. ID>
InChI=1S/C30H27Cl2N5O4/c1-18-34-15-21-5-4-6-25(29(21)36-18)41-17-22-23(31)12-13-24(28(22)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)/b14-9+

>  <InChI Key>
FRQLTBAERTVIAL-NTEUORMPSA-N

