Molecule FYI-1004031

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A

Molecule Summary:

ID: FYI-1004031
Names:
InChIKey: RSOOFHDQBUOTDB-UHFFFAOYSA-N
SMILES: N#Cc1ccccc1CSc3nnc(c2ccncc2)o3

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

Molecule ID: FYI-1004031 Edit

Molecule Structure InChIKey: RSOOFHDQBUOTDB-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc1ccccc1CSc3nnc(c2ccncc2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004031
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.8967    2.7203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    4.1204    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
   10.1091    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    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
    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
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
  8  3  1  0  0  0  0
  9  8  1  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004031-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    1.1960   -1.7835    0.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.5297    0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -2.2699   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -2.7516   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119    2.0158    0.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.5314   -3.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.2361    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.0197    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    0.4883   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.2178    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245    0.0403    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -0.9693    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.7225   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.4520    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -1.7001    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    0.7043    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.3815    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -0.3056   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    2.3194    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    0.7077    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.5121   -1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.3364    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    0.5610   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.0211    2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268    0.9207   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494    0.4375    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    0.8864    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.7168    0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -1.3346   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    3.3743    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722    0.4862   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1786👍, 0💬