Molecule FYI-1001164

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Molecule Summary:

ID: FYI-1001164
SMILES: Oc1ccc(cc1)C1=NNC(=S)N1CC=C

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

Molecule ID: FYI-1001164 Edit

Molecule Structure SMILES String: Oc1ccc(cc1)C1=NNC(=S)N1CC=C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001164
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    7.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    8.3762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3470    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  5  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-1001164-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.2698   -0.3517    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.2292    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.1619    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -1.0080    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.0727    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.0325   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.8699   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    0.1427    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.3601    0.9828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.1426    0.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    0.4851   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    0.8623   -1.5276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.6838   -1.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    1.2392   -2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    2.7403   -2.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    3.5567   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -1.1772    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.0094    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -1.7433    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    1.9311   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.6063   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.4568    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    0.9873   -3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098    0.7768   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    3.1931   -3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    3.1932   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    4.6274   -1.2572 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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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, 3178👍, 0💬