
 cid_652353

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6367    0.9540    0.5344 C   0  0  0  0  0
    1.9820    0.2495    0.3343 C   0  0  0  0  0
    1.8499   -0.7696   -0.8051 C   0  0  0  0  0
    3.2142    1.1955    0.1427 C   0  0  0  0  0
    3.5052    2.1597    1.3315 C   0  0  0  0  0
    2.5837    3.3827    1.3582 C   0  0  0  0  0
    2.0971    3.9265    2.4267 N   0  0  0  0  0
    2.3213    4.0076    0.1782 O   0  0  0  0  0
    2.6801    3.3838   -0.9541 C   0  0  0  0  0
    2.6373    4.0424   -2.1019 N   0  0  0  0  0
    3.0811    3.1239   -2.9810 N   0  0  0  0  0
    3.4425    1.9222   -2.4070 C   0  0  0  0  0
    3.1265    2.0603   -1.0678 C   0  0  0  0  0
    4.0234    0.8536   -3.1686 C   0  0  0  0  0
    4.9212   -0.1043   -2.7390 C   0  0  0  0  0
    5.2905   -1.0171   -3.7713 C   0  0  0  0  0
    4.6692   -0.7241   -4.9630 C   0  0  0  0  0
    3.6534    0.6426   -4.8338 S   0  0  0  0  0
    3.5435    1.4469    2.6118 C   0  0  0  0  0
    3.5782    0.8914    3.6301 N   0  0  0  0  0
    0.6322    1.5626    1.4418 H   0  0  0  0  0
   -0.1671    0.2175    0.6485 H   0  0  0  0  0
    0.3771    1.5901   -0.3171 H   0  0  0  0  0
    2.1631   -0.3464    1.2384 H   0  0  0  0  0
    1.5553   -0.2951   -1.7458 H   0  0  0  0  0
    1.0843   -1.5156   -0.5635 H   0  0  0  0  0
    2.7897   -1.3082   -0.9601 H   0  0  0  0  0
    4.0944    0.5459    0.0479 H   0  0  0  0  0
    4.5107    2.5834    1.1788 H   0  0  0  0  0
    2.3525    3.4391    3.2914 H   0  0  0  0  0
    3.1475    3.3812   -3.9605 H   0  0  0  0  0
    5.3153   -0.1572   -1.7328 H   0  0  0  0  0
    5.9804   -1.8430   -3.6454 H   0  0  0  0  0
    4.7658   -1.2448   -5.9062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 29  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
cid_652353

>  <PubChem CID>
91896443

>  <Formula>
C14H14N4OS

>  <Molecular Weight>
286.353000

>  <IUPAC Name>
6-imino-4-propan-2-yl-3-thiophen-2-yl-4,5-dihydro-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1C(C(=N)OC2=NNC(=C12)C3=CC=CS3)C#N

>  <Isomeric SMILES>
CC(C)C1C(C(=N)OC2=NNC(=C12)C3=CC=CS3)C#N

>  <InChI Std. ID>
InChI=1S/C14H14N4OS/c1-7(2)10-8(6-15)13(16)19-14-11(10)12(17-18-14)9-4-3-5-20-9/h3-5,7-8,10,16H,1-2H3,(H,17,18)

>  <InChI Key>
ATOVWWWCVPTFHH-UHFFFAOYSA-N

