
 MLS001157638

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    9.2272    5.3670   -0.4687 C   0  0  0  0  0
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   12.4497    3.5857   -0.7785 N   0  0  0  0  0
   13.2857    2.5484   -0.3904 C   0  0  0  0  0
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   17.3267    0.4406   -2.3912 C   0  0  0  0  0
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   15.3238    1.3857   -1.4199 C   0  0  0  0  0
   17.1364    5.1255   -2.1418 C   0  0  0  0  0
   18.4451    5.5157   -2.3354 C   0  0  0  0  0
   18.4153    6.8894   -2.6759 C   0  0  0  0  0
   17.0886    7.2519   -2.6843 C   0  0  0  0  0
   16.3050    6.1964   -2.3495 O   0  0  0  0  0
    2.9489    5.9411    5.8309 H   0  0  0  0  0
    4.2679    5.3773    4.8095 H   0  0  0  0  0
    2.5818    5.0881    4.3247 H   0  0  0  0  0
    3.9141    7.8457    4.5601 H   0  0  0  0  0
    2.2123    7.5500    4.2108 H   0  0  0  0  0
    1.9700    8.3727    2.0826 H   0  0  0  0  0
    3.1283    8.1010    0.8303 H   0  0  0  0  0
    3.5898    9.8183    3.3358 H   0  0  0  0  0
    3.3166   10.3848    1.6884 H   0  0  0  0  0
    4.8134    9.5306    2.0798 H   0  0  0  0  0
    5.1257    5.7182    2.8347 H   0  0  0  0  0
    5.5965    7.4064    2.8225 H   0  0  0  0  0
    5.1767    7.4799    0.3389 H   0  0  0  0  0
    4.6286    5.7917    0.3903 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001157638

>  <PubChem CID>
24819417

>  <Formula>
C27H28N4O3

>  <Molecular Weight>
456.546000

>  <IUPAC Name>
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-(furan-2-yl)quinoline-4-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C27H28N4O3/c1-3-31(4-2)16-15-28-26(32)19-11-13-20(14-12-19)29-27(33)22-18-24(25-10-7-17-34-25)30-23-9-6-5-8-21(22)23/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,28,32)(H,29,33)

>  <InChI Key>
CCWOXRNCXQXGKI-UHFFFAOYSA-N

