
 CHEMBL1682212

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.8568    0.6118   -5.4337 C   0  0  0  0  0
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   11.0121   -4.7530    1.2572 H   0  0  0  0  0
    9.8983   -6.9364    0.9554 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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  3  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1682212

>  <PubChem CID>
44237615

>  <Formula>
C28H30N4O4

>  <Molecular Weight>
486.572000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H30N4O4/c33-24-11-9-22(23-10-12-26(35)32-27(23)24)25(34)18-29-15-13-20-7-4-8-21(17-20)31-28(36)30-16-14-19-5-2-1-3-6-19/h1-12,17,25,29,33-34H,13-16,18H2,(H,32,35)(H2,30,31,36)

>  <InChI Key>
CMOUJJXISYBJJA-UHFFFAOYSA-N

