Molecule FYI-1004029

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A

Molecule Summary:

ID: FYI-1004029
Names:
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
SMILES: c3ccc(CSc2nnc(c1ccncc1)o2)cc3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004029 Edit

Molecule Structure InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc(CSc2nnc(c1ccncc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004029
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.6843    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6204    0.0000 C   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  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  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004029-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -1.5252   -1.6791    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.4733   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.2551    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.7099    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    1.9872    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967    0.3479   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.0948   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    0.0475   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    0.4671    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846    0.4652   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.9447   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.6348   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4580    0.7038    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    0.7018   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460    0.8212    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    1.4045   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.3322    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    2.3235   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.6645    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.5654   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.5666    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599    0.3768    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.3733   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.7964    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    0.7929   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2164    1.0053    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    1.7658   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -1.3746    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.3896   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    0.4167    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2568👍, 0💬