
 CHEMBL544622

 92 95  0  0  0  0  0  0  0  0999 V2000
    1.3680    6.6130   -6.0012 C   0  0  0  0  0
    2.4548    5.5895   -5.8702 C   0  0  0  0  0
    2.9510    5.3683   -4.6280 N   0  0  0  0  0
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    5.4487    3.1845   -3.0039 C   0  0  0  0  0
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    4.0133    4.9757   -2.1279 O   0  0  0  0  0
    4.6026    4.8080   -0.8364 C   0  0  0  0  0
    4.3942    6.0169    0.0722 C   0  0  0  0  0
    3.9832    5.8527    1.4090 C   0  0  0  0  0
    3.8943    6.9588    2.2625 C   0  0  0  0  0
    4.1450    8.2498    1.7940 C   0  0  0  0  0
    4.5658    8.4845    0.4759 C   0  0  0  0  0
    4.7112    7.3403   -0.3622 C   0  0  0  0  0
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    6.4404    7.1969   -2.1143 N   0  0  0  0  0
    6.8082    7.2211   -3.5180 C   0  0  0  0  0
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    4.8008    9.8484    0.0343 N   0  0  0  0  0
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   10.3812   10.7375   -3.9736 C   0  0  0  0  0
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   16.0772    8.1769   -1.9057 C   0  0  0  0  0
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    3.7515    4.5122    2.0091 C   0  0  0  0  0
    4.6551    3.6867    1.8910 O   0  0  0  0  0
    2.5665    4.2630    2.7028 N   0  0  0  0  0
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    1.3445    7.2689   -5.1250 H   0  0  0  0  0
    0.3973    6.1160   -6.0908 H   0  0  0  0  0
    5.7716    2.1455   -6.2115 H   0  0  0  0  0
    6.6761    1.6976   -3.9638 H   0  0  0  0  0
    5.8666    2.9357   -2.0343 H   0  0  0  0  0
    4.1448    3.9075   -0.4201 H   0  0  0  0  0
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    3.6383    6.8207    3.3115 H   0  0  0  0  0
    4.0387    9.0546    2.5152 H   0  0  0  0  0
    5.9629    7.4659   -4.1651 H   0  0  0  0  0
    7.1961    6.2373   -3.7967 H   0  0  0  0  0
    7.5864    7.9740   -3.6603 H   0  0  0  0  0
    7.2026    7.0206   -0.1317 H   0  0  0  0  0
    8.3430    7.5952   -1.3597 H   0  0  0  0  0
    7.8533    5.8804   -1.3351 H   0  0  0  0  0
    5.2941   10.8780    1.7930 H   0  0  0  0  0
    3.5492   10.9272    1.3312 H   0  0  0  0  0
    4.7461   11.9011    0.4608 H   0  0  0  0  0
    4.2514   10.7062   -2.2376 H   0  0  0  0  0
    5.6483    9.9419   -3.0194 H   0  0  0  0  0
    5.1387   12.6823   -2.7207 H   0  0  0  0  0
    8.0704   10.4739   -2.6228 H   0  0  0  0  0
    9.1616   12.3288   -4.8316 H   0  0  0  0  0
   11.4980   12.5227   -3.4874 H   0  0  0  0  0
   13.6176   11.3428   -3.0968 H   0  0  0  0  0
   11.6952    7.5950   -4.0111 H   0  0  0  0  0
    9.5896    8.7909   -4.4867 H   0  0  0  0  0
   16.3880    7.6819   -2.8295 H   0  0  0  0  0
   15.8998    7.4166   -1.1387 H   0  0  0  0  0
   16.8788    8.8463   -1.5784 H   0  0  0  0  0
   13.4625   10.1013   -0.9657 H   0  0  0  0  0
   15.1151   10.7716   -1.1340 H   0  0  0  0  0
   14.7940    9.3989   -0.0450 H   0  0  0  0  0
    1.7389    2.3616    2.7939 H   0  0  0  0  0
    1.9838    3.1589    4.3746 H   0  0  0  0  0
    3.3701    2.4702    3.4991 H   0  0  0  0  0
    1.4288    5.8947    1.9494 H   0  0  0  0  0
    1.3861    5.6424    3.7182 H   0  0  0  0  0
    0.4946    4.5517    2.6268 H   0  0  0  0  0
    4.2217    3.3656   -7.6704 H   0  0  0  0  0
    2.4595    5.0680   -7.9613 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 53  1  0  0  0
  2 50  1  0  0  0
  2  3  2  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544622

>  <PubChem CID>
44360617

>  <Formula>
C38H42N6O6

>  <Molecular Weight>
678.790000

>  <IUPAC Name>
4-[[2-[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]acetyl]-methylamino]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)N(C)C)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)N(C)C)C(=O)N(C)C)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C(=O)N(C)C)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N(C)C)C=C1

>  <InChI Std. ID>
InChI=1S/C38H42N6O6/c1-24-12-16-26-10-9-11-31(35(26)40-24)50-23-29-28(37(48)42(4)5)19-20-30(34(29)38(49)43(6)7)44(8)33(46)22-39-32(45)21-15-25-13-17-27(18-14-25)36(47)41(2)3/h9-21H,22-23H2,1-8H3,(H,39,45)/b21-15+

>  <InChI Key>
HQDLMDUXNLTVKH-RCCKNPSSSA-N

