Molecule FYI-1007590

A

Molecule Summary:

ID: FYI-1007590
Names:
InChIKey: RRCPWYYXTUQSGL-UHFFFAOYSA-N
SMILES: COC(=O)c3c[n+]2ccc(c1ccccc1)n2[n-]3

Received at FYIcenter.com on: 2024-03-05

Molecule ID: FYI-1007590 Edit

Molecule Structure InChIKey: RRCPWYYXTUQSGL-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c3c[n+]2ccc(c1ccccc1)n2[n-]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007590
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.5662    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2922    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.8976    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  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
 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
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007590-3D
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.3182    0.2495    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.3693    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -0.6812    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -1.6871    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.4606    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.4127    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367   -0.8524    1.2138 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2818   -1.1333    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080    0.0090    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    0.9999    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3722   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833    2.8485   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6739    4.1346   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    4.9494   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    4.4830   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    3.1984   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654    0.3513    0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    0.6947    0.5636 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.9196    1.0574   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    0.3660    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.7038    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713   -2.3891    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6217   -2.0751    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772    0.1100    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601    2.2434   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6797    4.5020   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7273    5.9497   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4291    5.1125   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.8708   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

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