Molecule FYI-1005662

A

Molecule Summary:

ID: FYI-1005662
Names:
InChIKey: URBKETJPLVPCMB-UHFFFAOYSA-N
SMILES: O=Cc5cccc(c3nnc4n(Cc1ccccc1Cl)c(=O)c2ccccc2n34)c5

Received at FYIcenter.com on: 2023-11-09

Molecule ID: FYI-1005662 Edit

Molecule Structure InChIKey: URBKETJPLVPCMB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Cc5cccc(c3nnc4n(Cc1ccccc1Cl)c(=O)c2ccccc2n34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005662
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2017    6.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    9.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    6.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    8.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    9.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    6.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    5.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    5.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    3.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842   10.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682   10.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746    8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    8.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362    9.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298   11.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394   12.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.5179    0.0000 H   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  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005662-3D
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.4405    2.1391    2.9343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    1.0658    2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.2563    1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.9769    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -1.7971    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781   -1.3798    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.1397    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    0.0172    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338   -1.1651    1.5706 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172   -1.5529    2.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044   -0.4167    3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2144   -0.2122    4.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    1.1896    5.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    1.5100    6.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    0.7871    7.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    1.0578    7.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    2.0542    7.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    2.7693    6.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    2.5179    5.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    3.4818    4.2106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -0.6502    4.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0104   -1.6032    5.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3269    0.2786    4.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4470    0.7789    4.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173    1.9432    4.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5251    2.5137    3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3783    2.0044    2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6929    0.9053    2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2001    0.5565    2.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    0.6692    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.6530    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -1.2949    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822   -2.7784    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157   -2.1031    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4096    1.9381    4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    1.3181    6.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007    0.0257    7.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080    0.4923    8.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    2.2509    7.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033    3.5382    5.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7563    0.3497    5.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    2.4218    4.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0329    3.4159    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473    2.5555    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706    1.6115    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  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
 28 29  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2304👍, 0💬