
 cid_655014

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.3554   -0.0016   -0.0909 C   0  0  0  0  0
    1.6492   -0.6441   -0.4601 C   0  0  0  0  0
    1.9356   -1.3812   -1.5881 C   0  0  0  0  0
    3.2938   -1.8082   -1.6247 C   0  0  0  0  0
    4.0135   -1.3907   -0.5186 C   0  0  0  0  0
    3.0108   -0.5012    0.5589 S   0  0  0  0  0
    5.4780   -1.6188   -0.1664 C   0  0  0  0  0
    6.4394   -0.6058   -0.8429 C   0  0  0  0  0
    6.5433   -0.8624   -2.3410 C   0  0  0  0  0
    6.5030    0.0408   -3.2650 N   0  0  0  0  0
    6.7884   -2.1503   -2.7318 O   0  0  0  0  0
    6.5678   -3.1241   -1.8299 C   0  0  0  0  0
    6.9564   -4.3654   -2.0781 N   0  0  0  0  0
    6.5739   -5.0218   -0.9606 N   0  0  0  0  0
    5.9586   -4.2217   -0.0200 C   0  0  0  0  0
    5.9358   -2.9659   -0.5916 C   0  0  0  0  0
    5.4931   -4.7063    1.2469 C   0  0  0  0  0
    4.4619   -4.2029    2.0161 C   0  0  0  0  0
    4.2882   -4.9139    3.2404 C   0  0  0  0  0
    5.1901   -5.9445    3.3676 C   0  0  0  0  0
    6.2247   -6.0584    2.0124 S   0  0  0  0  0
    6.1178    0.7500   -0.4640 C   0  0  0  0  0
    5.8613    1.8307   -0.1620 N   0  0  0  0  0
   -0.4837   -0.6579   -0.3455 H   0  0  0  0  0
    0.2328    0.9372   -0.6413 H   0  0  0  0  0
    0.2921    0.2180    0.9798 H   0  0  0  0  0
    1.2074   -1.5980   -2.3611 H   0  0  0  0  0
    3.7083   -2.3964   -2.4364 H   0  0  0  0  0
    5.6013   -1.5380    0.9231 H   0  0  0  0  0
    7.4561   -0.7982   -0.4632 H   0  0  0  0  0
    6.3468    0.9873   -2.9026 H   0  0  0  0  0
    6.7626   -6.0168   -0.8919 H   0  0  0  0  0
    3.8403   -3.3667    1.7240 H   0  0  0  0  0
    3.5380   -4.6798    3.9865 H   0  0  0  0  0
    5.2877   -6.6412    4.1894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
cid_655014

>  <PubChem CID>
91896782

>  <Formula>
C16H12N4OS2

>  <Molecular Weight>
340.419000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(S1)C2C(C(=N)OC3=NNC(=C23)C4=CC=CS4)C#N

>  <Isomeric SMILES>
CC1=CC=C(S1)C2C(C(=N)OC3=NNC(=C23)C4=CC=CS4)C#N

>  <InChI Std. ID>
InChI=1S/C16H12N4OS2/c1-8-4-5-10(23-8)12-9(7-17)15(18)21-16-13(12)14(19-20-16)11-3-2-6-22-11/h2-6,9,12,18H,1H3,(H,19,20)

>  <InChI Key>
AETGFQKCPYDZAD-UHFFFAOYSA-N

