Molecule FYI-1003125

A

Molecule Summary:

ID: FYI-1003125
Names:
InChIKey: HRIMPJVBIURDQV-UHFFFAOYSA-N
SMILES: O=C3C=C(c1ccccc1)CC(c2cccs2)C3n4nnc(N(=O)=O)n4

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003125 Edit

Molecule Structure InChIKey: HRIMPJVBIURDQV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3C=C(c1ccccc1)CC(c2cccs2)C3n4nnc(N(=O)=O)n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003125
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.2927    8.7127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7254    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    8.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    9.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    7.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    9.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    7.9649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107    2.4117    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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  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  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20  6  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003125-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
   -1.4113   -2.5823    1.5358 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    2.6526   -1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    1.5442    0.7171 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.9622    2.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    0.5152   -0.7298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.0362    0.4076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    0.2238   -1.6720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    0.5749   -1.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600    1.5352    1.0204 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.7172    0.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5165    0.2746   -0.9364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5863   -0.8991   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.4195   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.0635    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.5863   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    1.5615   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.4143    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -2.9729   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -4.1231   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    1.5535    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -0.7299   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -4.0412    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207    1.0559    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    1.5488    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8936   -0.7345    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.4049    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -0.2612    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -0.1453   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -1.4603   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867   -1.5048    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5130   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -2.8309   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -4.9673   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    2.4563    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -1.6304   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -4.7682    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    2.4335    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -1.6240   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5584    0.4008    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 2477👍, 0💬