Molecule FYI-1000971

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Molecule Summary:

ID: FYI-1000971
SMILES: O=C1CSC(=S)N1CCCN1CCCCCC1

Received at FYIcenter.com on: 2021-08-20

Molecule ID: FYI-1000971 Edit

Molecule Structure SMILES String: O=C1CSC(=S)N1CCCN1CCCCCC1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000971
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4612   -0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.9659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -3.4271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    4.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    3.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    3.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    4.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    2.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248    3.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000971-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0215   -1.4629   -3.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -0.8804   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    0.5789   -3.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    1.0044   -2.3434 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.6319   -1.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339   -1.0103   -1.0228 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -1.4633   -2.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -2.8945   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -3.1289   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -4.6008    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -5.2275    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -4.5926    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -4.6759    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170   -5.9974    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -7.2192    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -7.4841    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -6.6831    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    1.1760   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    0.7345   -4.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -3.3126   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -3.4100   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -2.8114   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -2.4835    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -5.1639   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334   -4.6813    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -4.9904    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -3.5240    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -3.8810    1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560   -4.4585   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -6.1270    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -5.9390    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -8.0871    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348   -7.1276   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -7.3184    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -8.5489    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -6.8932    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -7.1136   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  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  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

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2021-11-30, 2916👍, 0💬