Molecule FYI-1006330

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A

Molecule Summary:

ID: FYI-1006330
Names:
InChIKey: MQDKYDQCYFUANV-UHFFFAOYSA-N
SMILES: NC3C(CN(=O)=O)=CNc2nc(c1ccco1)nn23

Received at FYIcenter.com on: 2023-12-09

Molecule ID: FYI-1006330 Edit

Molecule Structure InChIKey: MQDKYDQCYFUANV-UHFFFAOYSA-N

Molecule Structure SMILES String: NC3C(CN(=O)=O)=CNc2nc(c1ccco1)nn23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006330
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.1143    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    2.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    4.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
  2  5  1  0  0  0  0
  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18  1  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006330-3D
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.8410    0.0036   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.0152   -0.0966 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8980   -1.1944    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -2.5510    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.9451   -0.9595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920   -3.6337   -1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -2.5373   -1.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.9867    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.2606    1.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.3823    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    2.6474    1.4463 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    3.2890    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    4.7766    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916    5.6703    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    6.9683    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    6.7910    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    5.4720    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.4722    0.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    1.2677    0.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.5199   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    0.9730   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -0.0370   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -2.5628    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -3.3339    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -1.7787    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334    0.3459    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185    5.4056    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    7.9134    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    7.4649    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2023-12-17, 1686👍, 0💬