
 UNII-V423P4PL29

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.1238    1.6935   -0.1039 C   0  0  0  0  0
   -0.3795    1.3721   -0.1628 C   0  0  0  0  0
   -0.6589   -0.0619   -0.3477 N   0  0  0  0  0
    0.0975   -0.9423    0.5486 C   0  0  0  0  0
    1.6074   -0.6350    0.5348 C   0  0  0  0  0
    1.8965    0.7963    0.7771 N   0  0  0  0  0
    1.8341    1.1293    2.1405 C   0  0  0  0  0
    2.9074    0.7794    2.9609 C   0  0  0  0  0
    2.8752    1.0950    4.3172 C   0  0  0  0  0
    1.7623    1.7410    4.8323 C   0  0  0  0  0
    0.7387    2.0574    3.9587 C   0  0  0  0  0
    0.7610    1.7794    2.6354 N   0  0  0  0  0
   -1.8924   -0.5162   -0.7925 C   0  0  0  0  0
   -2.3621   -1.6192   -0.5328 O   0  0  0  0  0
   -2.6180    0.4113   -1.6906 C   0  0  0  0  0
   -3.8938    0.7369   -1.4433 C   0  0  0  0  0
   -4.6280    1.6421   -2.2999 C   0  0  0  0  0
   -5.9047    1.9950   -2.0804 C   0  0  0  0  0
   -6.6737    2.8840   -2.9782 C   0  0  0  0  0
   -6.5093    2.7772   -4.3720 C   0  0  0  0  0
   -7.2478    3.5713   -5.2526 C   0  0  0  0  0
   -8.1787    4.4778   -4.7587 C   0  0  0  0  0
   -8.3711    4.5895   -3.3824 C   0  0  0  0  0
   -7.6283    3.7979   -2.4892 C   0  0  0  0  0
   -7.8732    3.9618   -1.0831 C   0  0  0  0  0
   -8.0894    4.1032    0.0480 N   0  0  0  0  0
    1.5340    1.5779   -1.1157 H   0  0  0  0  0
    1.2804    2.7464    0.1632 H   0  0  0  0  0
   -0.8238    1.9611   -0.9702 H   0  0  0  0  0
   -0.8931    1.6753    0.7560 H   0  0  0  0  0
   -0.3173   -0.8201    1.5565 H   0  0  0  0  0
   -0.0584   -1.9870    0.2560 H   0  0  0  0  0
    2.1307   -1.2831    1.2484 H   0  0  0  0  0
    2.0066   -0.8871   -0.4562 H   0  0  0  0  0
    3.7757    0.2866    2.5360 H   0  0  0  0  0
    3.7137    0.8408    4.9583 H   0  0  0  0  0
    1.6952    1.9961    5.8834 H   0  0  0  0  0
   -0.1589    2.5593    4.3083 H   0  0  0  0  0
   -2.0620    0.7941   -2.5368 H   0  0  0  0  0
   -4.4020    0.3163   -0.5769 H   0  0  0  0  0
   -4.0916    2.0362   -3.1610 H   0  0  0  0  0
   -6.4314    1.6172   -1.2057 H   0  0  0  0  0
   -5.8099    2.0581   -4.7946 H   0  0  0  0  0
   -7.0999    3.4711   -6.3255 H   0  0  0  0  0
   -8.7593    5.0908   -5.4439 H   0  0  0  0  0
   -9.1093    5.2971   -3.0072 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
UNII-V423P4PL29

>  <PubChem CID>
23658168

>  <Formula>
C21H20N4O

>  <Molecular Weight>
344.418000

>  <IUPAC Name>
2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC=N2)C(=O)C=CC=CC3=CC=CC=C3C#N

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC=N2)C(=O)/C=C/C=C/C3=CC=CC=C3C#N

>  <InChI Std. ID>
InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2/b8-3+,11-4+

>  <InChI Key>
GDMFQEYMRVQWAD-BZKLWIKRSA-N

