Molecule FYI-1005666

A

Molecule Summary:

ID: FYI-1005666
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-1005666 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-1005666
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-1005666-3D
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.4157    1.6344    3.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.6976    2.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    0.0018    1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -1.0863    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.7903    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -1.3893    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.2859    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864   -0.1537    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177   -1.3107    1.4473 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   -1.9555    2.6800 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358   -0.9830    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209   -1.0453    4.9405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409    0.2196    5.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    0.3972    6.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265   -0.5505    7.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -0.4646    8.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    0.5814    7.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.5313    6.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    1.4474    6.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911    2.6824    4.9678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4393   -1.4748    4.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   -2.5244    5.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -0.3971    4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3648   -0.0539    4.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9406    1.1792    4.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4604    1.9833    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3228    1.6316    2.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    0.4504    3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481    0.1569    2.8818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.4064    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    0.3257    2.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -1.3972    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.6736   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368   -2.0268    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879    1.1064    5.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8221    0.2054    6.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278   -1.3581    7.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -1.1955    8.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    0.6499    8.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.3345    6.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -0.6726    5.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7251    1.5216    5.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    2.9341    3.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9951    2.3517    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2261    2.7990 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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2023-11-23, 3264👍, 0💬