
 MLS000568945

 46 49  0  0  0  0  0  0  0  0999 V2000
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    2.2075    0.1873   -0.7178 C   0  0  0  0  0
    1.8865    1.2846    0.2784 C   0  0  0  0  0
    1.1870    2.3867   -0.0695 C   0  0  0  0  0
    0.8359    2.6848   -1.4646 C   0  0  0  0  0
   -0.0369    3.6781   -1.7508 C   0  0  0  0  0
   -0.6564    4.3909   -0.6475 C   0  0  0  0  0
   -0.2194    4.2170    0.6095 C   0  0  0  0  0
    0.8037    3.3182    0.9008 O   0  0  0  0  0
   -0.8200    4.9034    1.7734 C   0  0  0  0  0
   -0.8483    4.2753    3.0283 C   0  0  0  0  0
   -1.4470    4.8948    4.1299 C   0  0  0  0  0
   -2.0239    6.1549    3.9951 C   0  0  0  0  0
   -1.9917    6.8017    2.7634 C   0  0  0  0  0
   -1.3882    6.1839    1.6642 C   0  0  0  0  0
   -0.3367    4.0703   -3.1400 C   0  0  0  0  0
   -1.3999    3.4843   -3.8359 C   0  0  0  0  0
   -1.6955    3.8960   -5.1368 C   0  0  0  0  0
   -0.9359    4.8965   -5.7439 C   0  0  0  0  0
    0.1217    5.4872   -5.0537 C   0  0  0  0  0
    0.4204    5.0769   -3.7542 C   0  0  0  0  0
    1.5847    1.8643   -2.4925 C   0  0  0  0  0
    2.5025    1.1936    1.6007 C   0  0  0  0  0
    2.4659    0.1966    2.5053 C   0  0  0  0  0
    1.6626   -0.9662    2.3528 C   0  0  0  0  0
    1.0057   -1.9162    2.2416 N   0  0  0  0  0
    3.2558    0.3186    3.6856 C   0  0  0  0  0
    3.9287    0.4331    4.6246 N   0  0  0  0  0
    2.1164   -0.2012   -2.8415 H   0  0  0  0  0
    0.5412    0.0234   -2.0896 H   0  0  0  0  0
    3.2965    0.1194   -0.8321 H   0  0  0  0  0
    1.8649   -0.7844   -0.3467 H   0  0  0  0  0
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   -0.4196    3.2842    3.1578 H   0  0  0  0  0
   -1.4685    4.3883    5.0915 H   0  0  0  0  0
   -2.4969    6.6328    4.8490 H   0  0  0  0  0
   -2.4374    7.7871    2.6541 H   0  0  0  0  0
   -1.3701    6.7226    0.7197 H   0  0  0  0  0
   -2.0022    2.7098   -3.3673 H   0  0  0  0  0
   -2.5224    3.4402   -5.6753 H   0  0  0  0  0
   -1.1713    5.2196   -6.7548 H   0  0  0  0  0
    0.7099    6.2707   -5.5243 H   0  0  0  0  0
    1.2413    5.5489   -3.2188 H   0  0  0  0  0
    1.1614    1.9578   -3.4971 H   0  0  0  0  0
    2.6205    2.2243   -2.5518 H   0  0  0  0  0
    3.0940    2.0827    1.8421 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 23  1  0  0  0
  3  4  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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 27 28  3  0  0  0
M  END

>  <Chemical Name>
MLS000568945

>  <PubChem CID>
4244802

>  <Formula>
C25H18N2O

>  <Molecular Weight>
362.432000

>  <IUPAC Name>
2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]propanedinitrile

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(=C2C(=C(C=C(O2)C3=CC=CC=C3)C4=CC=CC=C4)C1)C=C(C#N)C#N

>  <Isomeric SMILES>
C1CC(=C2C(=C(C=C(O2)C3=CC=CC=C3)C4=CC=CC=C4)C1)C=C(C#N)C#N

>  <InChI Std. ID>
InChI=1S/C25H18N2O/c26-16-18(17-27)14-21-12-7-13-22-23(19-8-3-1-4-9-19)15-24(28-25(21)22)20-10-5-2-6-11-20/h1-6,8-11,14-15H,7,12-13H2

>  <InChI Key>
BZAQGYIWMHOSTB-UHFFFAOYSA-N

