
 MLS000570968

 41 43  0  0  0  0  0  0  0  0999 V2000
   14.3800    8.4467    1.5042 C   0  0  0  0  0
   13.2033    7.5346    1.8022 C   0  0  0  0  0
   13.1725    6.5359    0.7846 O   0  0  0  0  0
   11.9964    5.8594    0.6297 C   0  0  0  0  0
   11.8244    5.2737   -0.6244 C   0  0  0  0  0
   10.6617    4.5599   -0.9223 C   0  0  0  0  0
    9.6752    4.3792    0.0513 C   0  0  0  0  0
    9.8483    4.9763    1.3088 C   0  0  0  0  0
   11.0070    5.7086    1.6002 C   0  0  0  0  0
    8.4178    3.6149   -0.1952 C   0  0  0  0  0
    7.3893    3.9332    0.4038 O   0  0  0  0  0
    8.4006    2.5410   -1.0667 N   0  0  0  0  0
    9.5055    2.0300   -1.6691 N   0  0  0  0  0
    9.3106    0.9920   -2.4197 C   0  0  0  0  0
   10.4212    0.3758   -3.1787 C   0  0  0  0  0
   11.7026    0.9466   -3.1011 C   0  0  0  0  0
   12.7500    0.4059   -3.8361 C   0  0  0  0  0
   12.5167   -0.7034   -4.6420 C   0  0  0  0  0
   11.2358   -1.2795   -4.7143 C   0  0  0  0  0
   10.1551   -0.7436   -3.9755 C   0  0  0  0  0
    8.9203   -1.2968   -4.0461 N   0  0  0  0  0
    8.7345   -2.3779   -4.8351 C   0  0  0  0  0
    9.7340   -2.9596   -5.5867 C   0  0  0  0  0
   11.0020   -2.3988   -5.5240 C   0  0  0  0  0
   14.4568    9.2446    2.2474 H   0  0  0  0  0
   14.2713    8.8974    0.5115 H   0  0  0  0  0
   15.3165    7.8791    1.4928 H   0  0  0  0  0
   12.2843    8.1327    1.7996 H   0  0  0  0  0
   13.3391    7.0621    2.7813 H   0  0  0  0  0
   12.5944    5.3887   -1.3829 H   0  0  0  0  0
   10.5407    4.1598   -1.9238 H   0  0  0  0  0
    9.0788    4.8673    2.0710 H   0  0  0  0  0
   11.1118    6.1363    2.5918 H   0  0  0  0  0
    7.5078    2.0677   -1.1639 H   0  0  0  0  0
    8.3048    0.5459   -2.5290 H   0  0  0  0  0
   11.8849    1.8153   -2.4721 H   0  0  0  0  0
   13.7417    0.8487   -3.7827 H   0  0  0  0  0
   13.3427   -1.1187   -5.2165 H   0  0  0  0  0
    7.7232   -2.7752   -4.8443 H   0  0  0  0  0
    9.5322   -3.8266   -6.2053 H   0  0  0  0  0
   11.8060   -2.8393   -6.1089 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
MLS000570968

>  <PubChem CID>
6897216

>  <Formula>
C19H17N3O2

>  <Molecular Weight>
319.364000

>  <IUPAC Name>
4-ethoxy-N-[(E)-quinolin-8-ylmethylideneamino]benzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)C(=O)NN=CC2=CC=CC3=C2N=CC=C3

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)C(=O)N/N=C/C2=CC=CC3=C2N=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H17N3O2/c1-2-24-17-10-8-15(9-11-17)19(23)22-21-13-16-6-3-5-14-7-4-12-20-18(14)16/h3-13H,2H2,1H3,(H,22,23)/b21-13+

>  <InChI Key>
AYZSUTXQDSXZBC-FYJGNVAPSA-N

