Molecule FYI-1003995

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A

Molecule Summary:

ID: FYI-1003995
Names:
InChIKey: ROUPROALJAPARM-UHFFFAOYSA-N
SMILES: Cc3ccc2cc(c1nnc(SCCO)o1)ccc2n3

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

Molecule ID: FYI-1003995 Edit

Molecule Structure InChIKey: ROUPROALJAPARM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc2cc(c1nnc(SCCO)o1)ccc2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003995
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8967    9.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003995-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
   -3.4244   -0.7524    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.1792   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.1933    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    1.6754    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371    0.7793   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.2276   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.3240   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    0.8311    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    2.0663    0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170    1.9999    0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367    0.7331    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    0.1151   -0.0077 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394    1.4313    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4363    1.1345    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0228    1.1760   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.0717   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -1.0427   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -1.4831   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.5968   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.0652   -0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.0307    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -1.3509    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815   -1.3907   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792    1.8840    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    2.7488    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    2.2996    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411    1.4863    1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717    2.3892    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6481    0.1596    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9391    1.8950    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801    0.4912   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.7857   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -2.5511   -0.1048 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  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2742👍, 0💬