
 Bio3H4

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.1210    0.8180    0.8158 C   0  0  0  0  0
    1.2773    0.8794    0.8734 C   0  0  0  0  0
    2.0448    0.3419   -0.1656 C   0  0  0  0  0
    1.3960   -0.2802   -1.2413 C   0  0  0  0  0
   -0.0018   -0.3463   -1.2831 C   0  0  0  0  0
   -0.7797    0.2346   -0.2742 C   0  0  0  0  0
   -2.1910    0.1347   -0.3348 N   0  0  0  0  0
   -2.9040    1.0393    0.4077 N   0  0  0  0  0
   -4.2021    1.0162    0.3711 C   0  0  0  0  0
   -4.9184    0.0526   -0.4144 C   0  0  0  0  0
   -5.4859   -0.7181   -1.0732 N   0  0  0  0  0
   -4.8446    2.0241    1.1645 C   0  0  0  0  0
   -5.3897    2.8361    1.7934 N   0  0  0  0  0
    3.4658    0.4232   -0.1547 N   0  0  0  0  0
    4.2791    0.9578    0.8200 C   0  0  0  0  0
    5.5731    0.8536    0.3719 C   0  0  0  0  0
    5.4804    0.2335   -0.8970 C   0  0  0  0  0
    4.1974   -0.0412   -1.2010 N   0  0  0  0  0
    6.6229   -0.0951   -1.8212 C   0  0  0  0  0
    6.7316   -1.4284   -2.0624 F   0  0  0  0  0
    6.5100    0.5216   -3.0276 F   0  0  0  0  0
    7.8197    0.2988   -1.3017 F   0  0  0  0  0
   -0.6975    1.2384    1.6367 H   0  0  0  0  0
    1.7232    1.3603    1.7380 H   0  0  0  0  0
    1.9640   -0.7226   -2.0583 H   0  0  0  0  0
   -0.4716   -0.8464   -2.1264 H   0  0  0  0  0
   -2.5073   -0.1080   -1.2781 H   0  0  0  0  0
    3.8868    1.3668    1.7383 H   0  0  0  0  0
    6.4682    1.1825    0.8834 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  3  0  0  0
 12 13  3  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
Bio3H4

>  <PubChem CID>
2809268

>  <Formula>
C13H7F3N6

>  <Molecular Weight>
304.236000

>  <IUPAC Name>
2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1NN=C(C#N)C#N)N2C=CC(=N2)C(F)(F)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NN=C(C#N)C#N)N2C=CC(=N2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H7F3N6/c14-13(15,16)12-5-6-22(21-12)11-3-1-9(2-4-11)19-20-10(7-17)8-18/h1-6,19H

>  <InChI Key>
IXSWFOKLLLVEJO-UHFFFAOYSA-N

