
 CHEMBL204387

 59 61  0  0  0  0  0  0  0  0999 V2000
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   10.6074    3.4556    1.0274 C   0  0  0  0  0
   11.1175    2.5233    1.6487 O   0  0  0  0  0
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   14.6748    4.1181    2.5028 C   0  0  0  0  0
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   16.0925    1.2131   -3.0887 O   0  0  0  0  0
    5.3475    5.2521   -1.5004 O   0  0  0  0  0
    4.5058    6.3191   -1.0618 C   0  0  0  0  0
    8.4288    0.1049    2.0478 H   0  0  0  0  0
    7.7411    0.3380    0.4395 H   0  0  0  0  0
    7.1095   -0.9405    1.4955 H   0  0  0  0  0
    6.9005    2.0713    2.0560 H   0  0  0  0  0
    6.3603    0.8055    3.1331 H   0  0  0  0  0
    4.4573    1.7236    1.9153 H   0  0  0  0  0
    4.6875    0.0213    1.5613 H   0  0  0  0  0
    4.0651    1.0984   -0.4582 H   0  0  0  0  0
    5.7475    0.6166   -0.6362 H   0  0  0  0  0
    4.7998    3.4328    0.1023 H   0  0  0  0  0
    5.2052    2.8624   -1.5574 H   0  0  0  0  0
    6.8743    7.3955   -1.7940 H   0  0  0  0  0
    9.2011    7.6270   -1.0941 H   0  0  0  0  0
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    4.6325    6.5164    0.0087 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL204387

>  <PubChem CID>
11697527

>  <Formula>
C24H28N2O5

>  <Molecular Weight>
424.497000

>  <IUPAC Name>
N-[2-(4-hydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCCC3=CC=C(C=C3)O)OC

>  <Isomeric SMILES>
CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCCC3=CC=C(C=C3)O)OC

>  <InChI Std. ID>
InChI=1S/C24H28N2O5/c1-3-4-5-14-31-22-20(30-2)11-8-17-15-19(24(29)26-21(17)22)23(28)25-13-12-16-6-9-18(27)10-7-16/h6-11,15,27H,3-5,12-14H2,1-2H3,(H,25,28)(H,26,29)

>  <InChI Key>
AIRPNQJNJIBMOF-UHFFFAOYSA-N

