
 CHEMBL130775

 75 79  0  0  0  0  0  0  0  0999 V2000
    0.9841    0.8365    0.7569 C   0  0  0  0  0
    2.4800    0.6675    0.7034 C   0  0  0  0  0
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    6.9087    2.8813    2.6046 N   0  0  0  0  0
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    0.5167    0.4849   -0.1664 H   0  0  0  0  0
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    9.5502   -0.1866   -1.2971 H   0  0  0  0  0
    6.9441   -0.3788   -1.5749 H   0  0  0  0  0
    8.2615    1.5611    3.4298 H   0  0  0  0  0
    6.6006    0.9580    3.3430 H   0  0  0  0  0
    7.0323    3.2908    1.6899 H   0  0  0  0  0
    5.3945    4.8616    2.0754 H   0  0  0  0  0
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    1.4993   10.3131    2.1036 H   0  0  0  0  0
    1.9082   13.1564    1.9782 H   0  0  0  0  0
    0.4276   12.2472    1.5465 H   0  0  0  0  0
    1.7403   12.4469    0.3487 H   0  0  0  0  0
    4.6013   -2.7934    1.1635 H   0  0  0  0  0
    6.1598   -2.0224    1.1628 H   0  0  0  0  0
    5.3682   -2.3823   -0.3945 H   0  0  0  0  0
    2.8580   -2.5866   -0.2602 H   0  0  0  0  0
    1.5543   -1.5015   -0.5026 H   0  0  0  0  0
    0.8396   -2.6388    3.7222 H   0  0  0  0  0
   -1.5139   -2.5180    4.4754 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL130775

>  <PubChem CID>
10769485

>  <Formula>
C35H33N3O3S

>  <Molecular Weight>
575.727000

>  <IUPAC Name>
4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)C2=C(SC=C2)CNC(=O)C=CC3=CC=C(C=C3)C(=O)NC)C)COC4=CC=CC5=C4N=C(C=C5)C

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)C2=C(SC=C2)CNC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC)C)COC4=CC=CC5=C4N=C(C=C5)C

>  <InChI Std. ID>
InChI=1S/C35H33N3O3S/c1-22-8-16-28(24(3)30(22)21-41-31-7-5-6-26-13-9-23(2)38-34(26)31)29-18-19-42-32(29)20-37-33(39)17-12-25-10-14-27(15-11-25)35(40)36-4/h5-19H,20-21H2,1-4H3,(H,36,40)(H,37,39)/b17-12+

>  <InChI Key>
GEDBHIQVLMPYSQ-SFQUDFHCSA-N

