
 MLS000570445

 50 54  0  0  0  0  0  0  0  0999 V2000
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    3.3574   -2.0296    0.4541 C   0  0  0  0  0
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    4.6377   -0.4160   -0.8773 C   0  0  0  0  0
    3.4112    0.1435   -1.2775 C   0  0  0  0  0
    2.1871   -0.3762   -0.8378 C   0  0  0  0  0
    5.9227    0.1334   -1.3677 C   0  0  0  0  0
    5.9126    1.4309   -1.7584 N   0  0  0  0  0
    7.0515    2.0263   -2.1532 C   0  0  0  0  0
    6.9929    3.3724   -2.4869 C   0  0  0  0  0
    8.1243    4.0885   -2.8813 C   0  0  0  0  0
    9.3541    3.4504   -2.9366 C   0  0  0  0  0
    9.4439    2.1011   -2.5963 C   0  0  0  0  0
    8.2926    1.3614   -2.2157 C   0  0  0  0  0
    8.2721   -0.0001   -1.8455 C   0  0  0  0  0
    7.0868   -0.6103   -1.4223 C   0  0  0  0  0
    9.4779   -0.8538   -1.7315 C   0  0  0  0  0
    9.6286   -1.4366   -0.6653 O   0  0  0  0  0
   10.2881   -0.9407   -2.8495 N   0  0  0  0  0
   11.4855   -1.6900   -2.9506 C   0  0  0  0  0
   11.9494   -2.5469   -1.9472 C   0  0  0  0  0
   13.1459   -3.2481   -2.1043 C   0  0  0  0  0
   13.9149   -3.0750   -3.2548 C   0  0  0  0  0
   13.4547   -2.2445   -4.2729 C   0  0  0  0  0
   12.2422   -1.5580   -4.1235 C   0  0  0  0  0
   15.1234   -3.6931   -3.4491 O   0  0  0  0  0
   15.6376   -4.2258   -2.2208 C   0  0  0  0  0
   14.5528   -4.9758   -1.4663 C   0  0  0  0  0
   13.5064   -4.0819   -1.0754 O   0  0  0  0  0
    0.9179   -3.1073    0.6861 H   0  0  0  0  0
    0.0546   -1.8796   -0.2384 H   0  0  0  0  0
    0.5543   -1.5333    1.4360 H   0  0  0  0  0
    3.3604   -2.8695    1.1457 H   0  0  0  0  0
    5.4880   -1.9576    0.4031 H   0  0  0  0  0
    3.4018    1.0026   -1.9467 H   0  0  0  0  0
    1.2639    0.0921   -1.1713 H   0  0  0  0  0
    6.0356    3.8863   -2.4214 H   0  0  0  0  0
    8.0398    5.1443   -3.1259 H   0  0  0  0  0
   10.2440    4.0036   -3.2269 H   0  0  0  0  0
   10.4295    1.6422   -2.6092 H   0  0  0  0  0
    7.1017   -1.6545   -1.1250 H   0  0  0  0  0
   10.0120   -0.4168   -3.6702 H   0  0  0  0  0
   11.3968   -2.7107   -1.0287 H   0  0  0  0  0
   14.0462   -2.1187   -5.1757 H   0  0  0  0  0
   11.9148   -0.9066   -4.9294 H   0  0  0  0  0
   16.4617   -4.9015   -2.4695 H   0  0  0  0  0
   16.0419   -3.3989   -1.6233 H   0  0  0  0  0
   14.9629   -5.4234   -0.5555 H   0  0  0  0  0
   14.1184   -5.7778   -2.0758 H   0  0  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
MLS000570445

>  <PubChem CID>
1220296

>  <Formula>
C25H20N2O3

>  <Molecular Weight>
396.446000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)quinoline-4-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC5=C(C=C4)OCCO5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=CC5=C(C=C4)OCCO5

>  <InChI Std. ID>
InChI=1S/C25H20N2O3/c1-16-6-8-17(9-7-16)22-15-20(19-4-2-3-5-21(19)27-22)25(28)26-18-10-11-23-24(14-18)30-13-12-29-23/h2-11,14-15H,12-13H2,1H3,(H,26,28)

>  <InChI Key>
AVBFGEPJASDZCA-UHFFFAOYSA-N

