
 CHEMBL69900

 65 66  0  0  0  0  0  0  0  0999 V2000
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    7.4589    0.7168   -4.4034 H   0  0  0  0  0
    4.8038   -0.1625   -6.8239 H   0  0  0  0  0
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    3.7256   -4.9707    6.5010 H   0  0  0  0  0
    3.6443   -2.6310    7.3005 H   0  0  0  0  0
    4.8054    1.4556    5.6523 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  2  3  1  0  0  0
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  3  5  1  0  0  0
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  4 37  1  0  0  0
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  4 39  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL69900

>  <PubChem CID>
44308837

>  <Formula>
C24H35N3O3

>  <Molecular Weight>
413.562000

>  <IUPAC Name>
N-[(3S,4S,5S,7R)-5-hydroxy-3,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoline-3-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)C(C(CC(CC(C)C)C(=O)NC)O)NC(=O)C1=CC2=CC=CC=C2N=C1

>  <Isomeric SMILES>
CC[C@H](C)[C@@H]([C@H](C[C@@H](CC(C)C)C(=O)NC)O)NC(=O)C1=CC2=CC=CC=C2N=C1

>  <InChI Std. ID>
InChI=1S/C24H35N3O3/c1-6-16(4)22(21(28)13-18(11-15(2)3)23(29)25-5)27-24(30)19-12-17-9-7-8-10-20(17)26-14-19/h7-10,12,14-16,18,21-22,28H,6,11,13H2,1-5H3,(H,25,29)(H,27,30)/t16-,18+,21-,22-/m0/s1

>  <InChI Key>
AVAFTNXAWHSWFA-REIYTJMXSA-N

