
 MLS000718003

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.8561    0.0578    3.8278 C   0  0  0  0  0
    3.2573    0.9333    2.6799 C   0  0  0  0  0
    4.2280    1.9276    2.8465 C   0  0  0  0  0
    4.5431    2.7700    1.7809 C   0  0  0  0  0
    3.9330    2.6761    0.5871 N   0  0  0  0  0
    2.9993    1.7029    0.4415 C   0  0  0  0  0
    2.6302    0.8248    1.4443 C   0  0  0  0  0
    5.5474    3.7104    2.0050 N   0  0  0  0  0
    6.0480    4.6973    1.2190 C   0  0  0  0  0
    7.0042    5.3403    1.6704 O   0  0  0  0  0
    5.4616    5.0770   -0.1168 C   0  0  0  0  0
    4.5861    6.3019    0.0011 C   0  0  0  0  0
    3.2906    6.3372    0.0528 N   0  0  0  0  0
    2.5663    5.1981   -0.0237 N   0  0  0  0  0
    1.1813    5.1686    0.0706 C   0  0  0  0  0
    0.5891    4.0882    0.0629 O   0  0  0  0  0
    0.3982    6.4339    0.2361 C   0  0  0  0  0
   -0.8076    6.3662    0.9530 C   0  0  0  0  0
   -1.5738    7.5190    1.1894 C   0  0  0  0  0
   -1.1098    8.7532    0.7227 C   0  0  0  0  0
    0.0646    8.8253   -0.0242 C   0  0  0  0  0
    0.8008    7.6684   -0.2859 C   0  0  0  0  0
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    4.9727    4.2643   -0.6443 H   0  0  0  0  0
    6.3086    5.3384   -0.7660 H   0  0  0  0  0
    3.0230    4.2870   -0.0173 H   0  0  0  0  0
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    6.0992    7.6257    0.7803 H   0  0  0  0  0
    4.5820    8.4322    0.3324 H   0  0  0  0  0
    5.6938    7.8696   -0.9385 H   0  0  0  0  0
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  1 26  1  0  0  0
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M  END

>  <Chemical Name>
MLS000718003

>  <PubChem CID>
9592176

>  <Formula>
C18H20N4O2

>  <Molecular Weight>
324.384000

>  <IUPAC Name>
3-methyl-N-[(E)-[4-[(4-methylpyridin-2-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC=C1)NC(=O)CC(=NNC(=O)C2=CC(=CC=C2)C)C

>  <Isomeric SMILES>
CC1=CC(=NC=C1)NC(=O)C/C(=N/NC(=O)C2=CC(=CC=C2)C)/C

>  <InChI Std. ID>
InChI=1S/C18H20N4O2/c1-12-5-4-6-15(9-12)18(24)22-21-14(3)11-17(23)20-16-10-13(2)7-8-19-16/h4-10H,11H2,1-3H3,(H,22,24)(H,19,20,23)/b21-14+

>  <InChI Key>
ABKVUTDWVSGKNK-KGENOOAVSA-N

