Molecule FYI-1006615

A

Molecule Summary:

ID: FYI-1006615
Names:
InChIKey: IIULGHDWBLNRCO-UHFFFAOYSA-N
SMILES: Cc3c(c1ccc(N(=O)=O)cc1)c(=O)oc4cc(CCn2ccnn2)ccc34

Received at FYIcenter.com on: 2024-01-05

Molecule ID: FYI-1006615 Edit

Molecule Structure InChIKey: IIULGHDWBLNRCO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1ccc(N(=O)=O)cc1)c(=O)oc4cc(CCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006615
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.0656    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1277    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    6.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    7.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 10 19  1  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006615-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.3062   -3.0256   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -1.5448   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -1.0089    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -1.8542   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -2.3455    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -3.0888    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4101   -3.3377   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -4.1012   -0.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -4.5276    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -4.2789   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -2.8583   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670   -2.1190   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4663    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.9515    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.2784   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.7396   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    1.6767   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.2598    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    2.2419   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.5711    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    4.5135    0.6053 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    5.7621    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    6.2579    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    5.3190    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9059   -1.0488    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.6307    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -3.6447   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3033   -3.2732   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -2.1330    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -3.4487    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7382    1.7767    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    3.4153    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7921    6.1784   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1674   -2.1038    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 1742👍, 0💬