
 CHEMBL344021

 77 80  0  0  0  0  0  0  0  0999 V2000
    5.4227    1.0334    3.7698 C   0  0  0  0  0
    6.2161    0.9693    2.5037 C   0  0  0  0  0
    6.0797    2.0020    1.6445 N   0  0  0  0  0
    6.7318    2.0167    0.4571 C   0  0  0  0  0
    7.5921    0.9458    0.1226 C   0  0  0  0  0
    8.2695    0.9203   -1.1072 C   0  0  0  0  0
    8.0934    1.9418   -2.0322 C   0  0  0  0  0
    7.2511    3.0012   -1.7233 C   0  0  0  0  0
    6.5877    3.0545   -0.4869 C   0  0  0  0  0
    5.8157    4.1924   -0.3678 O   0  0  0  0  0
    5.3323    4.5304    0.9328 C   0  0  0  0  0
    4.5071    5.8002    0.8401 C   0  0  0  0  0
    3.0896    5.6305    0.8491 C   0  0  0  0  0
    2.2280    6.7166    0.7181 C   0  0  0  0  0
    2.7468    7.9945    0.5898 C   0  0  0  0  0
    4.1311    8.2021    0.6066 C   0  0  0  0  0
    5.0328    7.1061    0.7019 C   0  0  0  0  0
    6.3418    7.5025    0.6388 O   0  0  0  0  0
    7.4072    6.7004    1.1039 C   0  0  0  0  0
    4.6005    9.5520    0.5593 N   0  0  0  0  0
    5.2658    9.9716   -0.6669 C   0  0  0  0  0
    4.1252   10.5357    1.4284 C   0  0  0  0  0
    4.1564   11.7421    1.1561 O   0  0  0  0  0
    3.5818   10.0556    2.7830 C   0  0  0  0  0
    3.4283   11.1847    3.6817 N   0  0  0  0  0
    3.6100   11.0679    5.0326 C   0  0  0  0  0
    3.9534   10.0407    5.5990 O   0  0  0  0  0
    3.2858   12.3209    5.7562 C   0  0  0  0  0
    3.1210   12.2907    7.0861 C   0  0  0  0  0
    2.7074   13.4433    7.8978 C   0  0  0  0  0
    1.8655   14.4456    7.3962 C   0  0  0  0  0
    1.4335   15.4952    8.2138 C   0  0  0  0  0
    1.8373   15.5540    9.5515 C   0  0  0  0  0
    2.6550   14.5429   10.0671 C   0  0  0  0  0
    3.0862   13.4959    9.2455 C   0  0  0  0  0
    1.3810   16.6397   10.4633 C   0  0  0  0  0
    1.3236   16.4474   11.6723 O   0  0  0  0  0
    1.0700   17.8462    9.8693 N   0  0  0  0  0
    0.6951   18.9817   10.6731 C   0  0  0  0  0
    2.6182    4.3574    1.0578 O   0  0  0  0  0
    1.3544    4.0248    0.4999 C   0  0  0  0  0
    7.7533   -0.1002    1.0424 C   0  0  0  0  0
    7.0602   -0.0945    2.2446 C   0  0  0  0  0
    4.8912    0.0905    3.9404 H   0  0  0  0  0
    4.6705    1.8308    3.7147 H   0  0  0  0  0
    6.0782    1.2390    4.6199 H   0  0  0  0  0
    8.9324    0.0931   -1.3558 H   0  0  0  0  0
    8.6089    1.9131   -2.9886 H   0  0  0  0  0
    7.1064    3.8036   -2.4440 H   0  0  0  0  0
    6.1456    4.6394    1.6513 H   0  0  0  0  0
    4.6990    3.7283    1.3137 H   0  0  0  0  0
    1.1497    6.5971    0.7398 H   0  0  0  0  0
    2.0604    8.8290    0.4709 H   0  0  0  0  0
    8.3054    7.3269    1.1164 H   0  0  0  0  0
    7.6124    5.8795    0.4154 H   0  0  0  0  0
    7.2418    6.3638    2.1303 H   0  0  0  0  0
    4.5086   10.1144   -1.4440 H   0  0  0  0  0
    5.9995    9.2384   -1.0043 H   0  0  0  0  0
    5.7822   10.9240   -0.5084 H   0  0  0  0  0
    4.2493    9.3090    3.2240 H   0  0  0  0  0
    2.5792    9.6388    2.6589 H   0  0  0  0  0
    3.1605   12.0641    3.2570 H   0  0  0  0  0
    3.1629   13.2236    5.1734 H   0  0  0  0  0
    3.2741   11.3572    7.6296 H   0  0  0  0  0
    1.5049   14.4088    6.3710 H   0  0  0  0  0
    0.7495   16.2306    7.7996 H   0  0  0  0  0
    2.9535   14.5624   11.1140 H   0  0  0  0  0
    3.7161   12.7180    9.6735 H   0  0  0  0  0
    1.3743   18.0182    8.9212 H   0  0  0  0  0
   -0.0375   18.6817   11.4274 H   0  0  0  0  0
    0.2657   19.7441   10.0192 H   0  0  0  0  0
    1.5878   19.3744   11.1669 H   0  0  0  0  0
    0.5411    4.4777    1.0751 H   0  0  0  0  0
    1.2400    2.9399    0.5669 H   0  0  0  0  0
    1.2989    4.3060   -0.5568 H   0  0  0  0  0
    8.4136   -0.9347    0.8195 H   0  0  0  0  0
    7.1709   -0.9068    2.9544 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 43  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 42  1  0  0  0
  5  6  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
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
 40 41  1  0  0  0
 41 73  1  0  0  0
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 42 43  2  0  0  0
 42 76  1  0  0  0
 43 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL344021

>  <PubChem CID>
10579159

>  <Formula>
C33H34N4O6

>  <Molecular Weight>
582.657000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)OC)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)OC)C=C1

>  <InChI Std. ID>
InChI=1S/C33H34N4O6/c1-21-9-13-23-7-6-8-28(31(23)36-21)43-20-25-27(41-4)17-16-26(32(25)42-5)37(3)30(39)19-35-29(38)18-12-22-10-14-24(15-11-22)33(40)34-2/h6-18H,19-20H2,1-5H3,(H,34,40)(H,35,38)/b18-12+

>  <InChI Key>
GQOBRKVINZPHJP-LDADJPATSA-N

