
 CHEMBL1914584

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.0212    0.2179   -0.0083 C   0  0  0  0  0
    2.5029    0.0550   -0.0165 C   0  0  0  0  0
    3.2197   -1.0733   -0.0830 C   0  0  0  0  0
    4.6344   -0.7235   -0.0134 C   0  0  0  0  0
    5.7018   -1.5321    0.1758 C   0  0  0  0  0
    5.4691   -2.8936    0.4390 C   0  0  0  0  0
    5.2786   -4.0081    0.6544 N   0  0  0  0  0
    7.0163   -1.0336    0.1612 C   0  0  0  0  0
    8.0925   -0.6255    0.1492 N   0  0  0  0  0
    4.7695    0.6627   -0.1009 O   0  0  0  0  0
    3.4403    1.2273    0.0858 C   0  0  0  0  0
    3.4043    1.8806    1.4715 C   0  0  0  0  0
    3.2273    2.2686   -1.0118 C   0  0  0  0  0
    2.7131   -2.3809   -0.1840 C   0  0  0  0  0
    2.2983   -3.4514   -0.2667 N   0  0  0  0  0
    0.4987   -0.7428   -0.0545 H   0  0  0  0  0
    0.6933    0.8116   -0.8670 H   0  0  0  0  0
    0.6958    0.7226    0.9069 H   0  0  0  0  0
    3.6031    1.1470    2.2631 H   0  0  0  0  0
    2.4376    2.3518    1.6767 H   0  0  0  0  0
    4.1865    2.6438    1.5603 H   0  0  0  0  0
    3.2782    1.8106   -2.0062 H   0  0  0  0  0
    4.0156    3.0295   -0.9806 H   0  0  0  0  0
    2.2605    2.7730   -0.9112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  3  0  0  0
  8  9  3  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 15  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914584

>  <PubChem CID>
9990345

>  <Formula>
C11H9N3O

>  <Molecular Weight>
199.213000

>  <IUPAC Name>
2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N

>  <Isomeric SMILES>
CC1=C(C(=C(C#N)C#N)OC1(C)C)C#N

>  <InChI Std. ID>
InChI=1S/C11H9N3O/c1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h1-3H3

>  <InChI Key>
FLMBQNOAWLPZPJ-UHFFFAOYSA-N

