Molecule FYI-1001411

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Molecule Summary:

ID: FYI-1001411
SMILES: CC(N(CC#C)C1=CC=C2N=C(NCC#C)SC2=C1)=O

Received at FYIcenter.com on: 2022-07-17

Molecule ID: FYI-1001411 Edit

Molecule Structure SMILES String: CC(N(CC#C)C1=CC=C2N=C(NCC#C)SC2=C1)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001411
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2332    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    6.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    8.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    8.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    9.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    6.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.7038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    2.5712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    3.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  3  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 19  7  1  0  0  0  0
 20  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001411-3D
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.4680    2.1938   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.0020   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    1.0303   -0.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -0.0951   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -0.8581   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.4737   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    2.0324   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    2.7095   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    3.6594   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    3.9055   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    4.7912   -3.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    4.6992   -5.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    5.3589   -6.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    6.6346   -6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    7.2083   -7.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    7.7009   -8.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    3.6268   -5.2840 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    3.1969   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    2.2784   -2.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375    0.0599    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    3.0186   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    1.8603   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    2.5808    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.2900    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.7797    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.0161   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.5298    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    4.1922   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    5.2757   -7.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    7.3328   -5.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    6.5192   -5.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    8.1459   -9.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.7237   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  3  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  3  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

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2022-10-07, 2176👍, 0💬