
 AC1NU6H5

 40 42  0  0  0  0  0  0  0  0999 V2000
   -8.5040   -7.2003    0.4669 C   0  0  0  0  0
   -8.6854   -6.7927   -0.9727 C   0  0  0  0  0
   -9.9975   -6.6792   -1.4640 C   0  0  0  0  0
  -10.2404   -6.3045   -2.7837 C   0  0  0  0  0
   -9.1756   -6.0390   -3.6358 C   0  0  0  0  0
   -7.8636   -6.1358   -3.1659 C   0  0  0  0  0
   -7.5986   -6.5051   -1.8342 C   0  0  0  0  0
   -6.1852   -6.5260   -1.3284 C   0  0  0  0  0
   -5.9042   -6.5210   -0.1388 O   0  0  0  0  0
   -5.2928   -6.5367   -2.3722 O   0  0  0  0  0
   -4.0027   -6.3453   -1.8508 N   0  0  0  0  0
   -3.0199   -6.5312   -2.6861 C   0  0  0  0  0
   -3.1688   -6.8695   -4.1315 C   0  0  0  0  0
   -4.0135   -6.1176   -4.9548 C   0  0  0  0  0
   -4.1443   -6.4447   -6.3069 C   0  0  0  0  0
   -3.4207   -7.5110   -6.8419 C   0  0  0  0  0
   -2.5689   -8.2562   -6.0280 C   0  0  0  0  0
   -2.4485   -7.9422   -4.6739 C   0  0  0  0  0
   -1.6312   -6.4155   -2.1169 C   0  0  0  0  0
   -1.4424   -6.5229   -0.7415 C   0  0  0  0  0
   -0.1492   -6.4318   -0.2363 C   0  0  0  0  0
    0.9085   -6.2242   -1.1145 C   0  0  0  0  0
    0.6274   -6.1170   -2.4673 C   0  0  0  0  0
   -0.6143   -6.2106   -2.9920 N   0  0  0  0  0
   -9.4534   -7.5092    0.9176 H   0  0  0  0  0
   -8.1228   -6.3610    1.0577 H   0  0  0  0  0
   -7.8274   -8.0573    0.5440 H   0  0  0  0  0
  -10.8466   -6.8793   -0.8112 H   0  0  0  0  0
  -11.2625   -6.2174   -3.1433 H   0  0  0  0  0
   -9.3643   -5.7430   -4.6652 H   0  0  0  0  0
   -7.0561   -5.8980   -3.8541 H   0  0  0  0  0
   -4.5584   -5.2685   -4.5522 H   0  0  0  0  0
   -4.8013   -5.8627   -6.9465 H   0  0  0  0  0
   -3.5134   -7.7579   -7.8974 H   0  0  0  0  0
   -1.9938   -9.0789   -6.4472 H   0  0  0  0  0
   -1.7774   -8.5302   -4.0514 H   0  0  0  0  0
   -2.2822   -6.6832   -0.0708 H   0  0  0  0  0
    0.0265   -6.5207    0.8325 H   0  0  0  0  0
    1.9270   -6.1469   -0.7514 H   0  0  0  0  0
    1.4223   -5.9486   -3.1888 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  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
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  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
M  END

>  <Chemical Name>
AC1NU6H5

>  <PubChem CID>
5395535

>  <Formula>
C20H16N2O2

>  <Molecular Weight>
316.360000

>  <IUPAC Name>
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C(=O)ON=C(C2=CC=CC=C2)C3=CC=CC=N3

>  <Isomeric SMILES>
CC1=CC=CC=C1C(=O)O/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C20H16N2O2/c1-15-9-5-6-12-17(15)20(23)24-22-19(16-10-3-2-4-11-16)18-13-7-8-14-21-18/h2-14H,1H3/b22-19+

>  <InChI Key>
IQFGCAZATSKXLR-ZBJSNUHESA-N

