
 MLS000737077

 34 35  0  0  0  0  0  0  0  0999 V2000
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    1.0536   -2.4348   -5.5903 C   0  0  0  0  0
    2.3860   -2.2525   -5.2103 C   0  0  0  0  0
    2.8103   -2.5614   -3.9094 C   0  0  0  0  0
    1.8665   -3.0586   -2.9985 C   0  0  0  0  0
    0.5341   -3.2402   -3.3789 C   0  0  0  0  0
    4.2192   -2.3507   -3.5550 C   0  0  0  0  0
    4.7275   -2.5807   -2.3783 C   0  0  0  0  0
    5.1833   -2.7857   -1.3194 N   0  0  0  0  0
    6.4541   -3.3283   -1.3006 C   0  0  0  0  0
    7.1593   -3.5616   -2.2818 O   0  0  0  0  0
    7.0646   -3.6901    0.0462 C   0  0  0  0  0
    7.7819   -2.8922    0.6373 O   0  0  0  0  0
    6.7945   -5.0249    0.5962 C   0  0  0  0  0
    5.9112   -5.8354    0.0995 C   0  0  0  0  0
    5.1065   -6.6137   -0.2489 N   0  0  0  0  0
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    5.8759   -6.6300   -2.6161 C   0  0  0  0  0
    5.5623   -6.7471   -3.9734 C   0  0  0  0  0
    4.2411   -6.9353   -4.3715 C   0  0  0  0  0
    3.2327   -7.0053   -3.4145 C   0  0  0  0  0
    3.5485   -6.8774   -2.0595 C   0  0  0  0  0
   -0.9084   -3.0683   -4.9686 H   0  0  0  0  0
    0.7395   -2.1896   -6.6017 H   0  0  0  0  0
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    4.8845   -1.9979   -4.3349 H   0  0  0  0  0
    7.3266   -5.2859    1.4998 H   0  0  0  0  0
    6.9186   -6.5122   -2.3353 H   0  0  0  0  0
    6.3538   -6.7000   -4.7170 H   0  0  0  0  0
    3.9988   -7.0388   -5.4260 H   0  0  0  0  0
    2.2022   -7.1676   -3.7187 H   0  0  0  0  0
    2.7570   -6.9488   -1.3170 H   0  0  0  0  0
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  1  6  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
MLS000737077

>  <PubChem CID>
238775

>  <Formula>
C18H12N2O2

>  <Molecular Weight>
288.306000

>  <IUPAC Name>
2-oxo-N-(2-phenylethenylidene)-4-phenyliminobut-3-enamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C=C=NC(=O)C(=O)C=C=NC2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)C=C=NC(=O)C(=O)C=C=NC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H12N2O2/c21-17(12-14-19-16-9-5-2-6-10-16)18(22)20-13-11-15-7-3-1-4-8-15/h1-12H

>  <InChI Key>
DDGJLZWYTNCSEI-UHFFFAOYSA-N

