Molecule FYI-1001163

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A

Molecule Summary:

ID: FYI-1001163
SMILES: Oc1ccccc1C1=NNC(=S)N1CC=C

Received at FYIcenter.com on: 2022-02-11

Molecule ID: FYI-1001163 Edit

Molecule Structure SMILES String: Oc1ccccc1C1=NNC(=S)N1CC=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001163
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.8354    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    7.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001163-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.0777    0.1976   -1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.0925   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -1.1496   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.3198   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -0.2415    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.0038    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    1.1861   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    2.5039   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    2.9496   -1.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    4.1384   -0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    4.4096    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    5.7591    1.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    3.3611    1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    3.2293    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    3.9061    2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    4.5157    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -0.5211   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -1.9956   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -2.2882   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -0.3621    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    1.8250    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    4.6808   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    3.6803    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    2.1718    2.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    3.8719    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    4.5936    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819    4.9514    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-01, 326👍, 0💬