
 CHEMBL1682211

 63 66  0  0  0  0  0  0  0  0999 V2000
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    6.3953   -9.1463    1.8470 C   0  0  0  0  0
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    4.4554  -13.0209    1.8180 C   0  0  0  0  0
    5.8224  -12.9243    2.0268 C   0  0  0  0  0
    6.4177  -11.6618    2.0674 C   0  0  0  0  0
    3.8380  -14.2407    1.7526 O   0  0  0  0  0
    7.5977   -9.1832    2.6243 O   0  0  0  0  0
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    6.1001   -1.3437    0.0899 H   0  0  0  0  0
    8.5223   -1.4591   -0.1324 H   0  0  0  0  0
    9.6311   -3.5602   -0.7859 H   0  0  0  0  0
    5.7774   -5.4648   -1.1210 H   0  0  0  0  0
    9.4881   -5.9725   -0.8322 H   0  0  0  0  0
    8.7691   -5.8560   -2.4366 H   0  0  0  0  0
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    4.5056  -14.9333    1.8917 H   0  0  0  0  0
    8.1527   -8.4664    2.2564 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
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  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1682211

>  <PubChem CID>
44237612

>  <Formula>
C27H28N4O4

>  <Molecular Weight>
472.545000

>  <IUPAC Name>
1-benzyl-3-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=O)NC2=CC=CC(=C2)CCNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=O)NC2=CC=CC(=C2)CCNCC(C3=C4C=CC(=O)NC4=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C27H28N4O4/c32-23-11-9-21(22-10-12-25(34)31-26(22)23)24(33)17-28-14-13-18-7-4-8-20(15-18)30-27(35)29-16-19-5-2-1-3-6-19/h1-12,15,24,28,32-33H,13-14,16-17H2,(H,31,34)(H2,29,30,35)

>  <InChI Key>
FNPVKSFPBMSPGW-UHFFFAOYSA-N

