Molecule FYI-1004882

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A

Molecule Summary:

ID: FYI-1004882
Names:
InChIKey: IOYWRIBJYLTACI-UHFFFAOYSA-N
SMILES: Cc1ccccc1n3nc(c2ccccc2)ss3=O

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004882 Edit

Molecule Structure InChIKey: IOYWRIBJYLTACI-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1n3nc(c2ccccc2)ss3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004882
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.8176    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.8719    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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  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 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004882-3D
FYIcenter.com

 31 33  0     1  0  0  0  0  0999 V2000
   -0.8615    2.3026    0.6210 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.1459    2.3611    0.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    3.2001   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    0.6622    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581   -0.0575    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.0056   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.1103    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.6345    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.4570   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -0.0017   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -1.7526    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.6259    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3216   -0.1852   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -1.2899   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.1259   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    0.5257    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.7226   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.0709    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -1.1951   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.3070   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -2.6157    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.1939    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -0.8108    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.2947    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    0.1728   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248   -1.7905   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -1.5490   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    1.3854    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886   -2.5972   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    0.3363    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -1.6601   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-15, 1415👍, 0💬