
 CHEMBL1914582

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.9338    0.0061   -0.2925 C   0  0  0  0  0
    2.4191    0.0041   -0.1311 C   0  0  0  0  0
    3.0993   -0.0441    1.0191 C   0  0  0  0  0
    4.5313   -0.0281    0.7270 C   0  0  0  0  0
    5.5868   -0.0634    1.5793 C   0  0  0  0  0
    6.9220   -0.0386    1.1393 C   0  0  0  0  0
    8.0150   -0.0183    0.7791 N   0  0  0  0  0
    5.3009   -0.1282    2.9544 C   0  0  0  0  0
    5.0669   -0.1812    4.0801 N   0  0  0  0  0
    4.7047    0.0326   -0.6606 O   0  0  0  0  0
    3.3790    0.0558   -1.2775 C   0  0  0  0  0
    3.2389    1.3665   -2.0709 C   0  0  0  0  0
    4.1550    1.4044   -3.2920 C   0  0  0  0  0
    3.9520    0.1812   -4.1794 C   0  0  0  0  0
    4.1586   -1.1131   -3.4003 C   0  0  0  0  0
    3.2432   -1.1826   -2.1800 C   0  0  0  0  0
    2.4445   -0.1016    2.2813 C   0  0  0  0  0
    1.8493   -0.1471    3.2741 N   0  0  0  0  0
    0.6387    0.0733   -1.3431 H   0  0  0  0  0
    0.4897    0.8619    0.2268 H   0  0  0  0  0
    0.5012   -0.9154    0.1111 H   0  0  0  0  0
    2.2034    1.4993   -2.4095 H   0  0  0  0  0
    3.4797    2.2261   -1.4321 H   0  0  0  0  0
    3.9545    2.3146   -3.8686 H   0  0  0  0  0
    5.2011    1.4558   -2.9678 H   0  0  0  0  0
    4.6487    0.2184   -5.0236 H   0  0  0  0  0
    2.9382    0.1978   -4.5991 H   0  0  0  0  0
    5.2050   -1.1895   -3.0821 H   0  0  0  0  0
    3.9600   -1.9710   -4.0527 H   0  0  0  0  0
    2.2077   -1.2893   -2.5282 H   0  0  0  0  0
    3.4873   -2.0929   -1.6172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 17  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 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914582

>  <PubChem CID>
21337669

>  <Formula>
C14H13N3O

>  <Molecular Weight>
239.278000

>  <IUPAC Name>
2-(3-cyano-4-methyl-1-oxaspiro[4.5]dec-3-en-2-ylidene)propanedinitrile

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=C(C#N)C#N)OC12CCCCC2)C#N

>  <Isomeric SMILES>
CC1=C(C(=C(C#N)C#N)OC12CCCCC2)C#N

>  <InChI Std. ID>
InChI=1S/C14H13N3O/c1-10-12(9-17)13(11(7-15)8-16)18-14(10)5-3-2-4-6-14/h2-6H2,1H3

>  <InChI Key>
DRCMOBXYYPJOSY-UHFFFAOYSA-N

