
 CHEMBL1914581

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.1263   -1.0782    2.4723 C   0  0  0  0  0
    4.5884   -0.3825    1.2317 C   0  0  0  0  0
    5.1518    1.0319    1.0930 C   0  0  0  0  0
    4.6133    1.7256   -0.1612 C   0  0  0  0  0
    5.1502    3.1291   -0.2943 C   0  0  0  0  0
    4.4736    4.2084    0.2802 C   0  0  0  0  0
    4.9932    5.5044    0.1904 C   0  0  0  0  0
    6.2122    5.7598   -0.4637 C   0  0  0  0  0
    6.8709    4.6662   -1.0541 C   0  0  0  0  0
    6.3524    3.3699   -0.9641 C   0  0  0  0  0
    6.7777    7.1795   -0.5507 C   0  0  0  0  0
    6.2281    7.9622   -1.7137 C   0  0  0  0  0
    5.6371    9.0802   -1.2672 C   0  0  0  0  0
    5.7344    9.1160    0.1783 C   0  0  0  0  0
    5.3559   10.0526    1.0721 C   0  0  0  0  0
    4.7535   11.2873    0.7108 C   0  0  0  0  0
    4.2690   12.3039    0.4355 N   0  0  0  0  0
    5.5777    9.8292    2.4628 C   0  0  0  0  0
    5.7553    9.6578    3.5969 N   0  0  0  0  0
    6.3489    7.9368    0.6219 O   0  0  0  0  0
    5.0112   10.0435   -2.0984 C   0  0  0  0  0
    4.5072   10.8152   -2.8007 N   0  0  0  0  0
    6.3787    7.4937   -3.1236 C   0  0  0  0  0
    8.3159    7.2310   -0.5103 C   0  0  0  0  0
    4.6914   -2.0784    2.5647 H   0  0  0  0  0
    4.8784   -0.5151    3.3777 H   0  0  0  0  0
    6.2146   -1.1849    2.4210 H   0  0  0  0  0
    3.4944   -0.3424    1.2886 H   0  0  0  0  0
    4.8464   -0.9757    0.3468 H   0  0  0  0  0
    6.2477    0.9883    1.0535 H   0  0  0  0  0
    4.8919    1.6180    1.9837 H   0  0  0  0  0
    3.5167    1.7559   -0.1360 H   0  0  0  0  0
    4.8787    1.1477   -1.0557 H   0  0  0  0  0
    3.5377    4.0476    0.8115 H   0  0  0  0  0
    4.4326    6.3119    0.6561 H   0  0  0  0  0
    7.8052    4.7966   -1.5943 H   0  0  0  0  0
    6.8999    2.5460   -1.4177 H   0  0  0  0  0
    6.0745    8.2552   -3.8482 H   0  0  0  0  0
    5.7659    6.6049   -3.3012 H   0  0  0  0  0
    7.4221    7.2450   -3.3395 H   0  0  0  0  0
    8.6742    8.2653   -0.4351 H   0  0  0  0  0
    8.7822    6.7851   -1.3942 H   0  0  0  0  0
    8.6967    6.7110    0.3771 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  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  3  0  0  0
 18 19  3  0  0  0
 21 22  3  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914581

>  <PubChem CID>
12138434

>  <Formula>
C20H19N3O

>  <Molecular Weight>
317.392000

>  <IUPAC Name>
2-[5-(4-butylphenyl)-3-cyano-4,5-dimethylfuran-2-ylidene]propanedinitrile

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)C2(C(=C(C(=C(C#N)C#N)O2)C#N)C)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)C2(C(=C(C(=C(C#N)C#N)O2)C#N)C)C

>  <InChI Std. ID>
InChI=1S/C20H19N3O/c1-4-5-6-15-7-9-17(10-8-15)20(3)14(2)18(13-23)19(24-20)16(11-21)12-22/h7-10H,4-6H2,1-3H3

>  <InChI Key>
FOFCIIMDQXFVOK-UHFFFAOYSA-N

