Molecule FYI-1003758

A

Molecule Summary:

ID: FYI-1003758
Names:
InChIKey: UWTBMLHQNVINQN-QGOAFFKASA-N
SMILES: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(Br)cc3

Received at FYIcenter.com on: 2023-07-25

Molecule ID: FYI-1003758 Edit

Molecule Structure InChIKey: UWTBMLHQNVINQN-QGOAFFKASA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccco1)c(=O)c2=NNc3ccc(Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003758
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.7056    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    5.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8446    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216    1.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  5  4  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 16 15  2  0  0  0  0
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 17  7  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003758-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.5643    0.2871   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -0.1556   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -1.3795   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.3689   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -2.5689    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -2.5943   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266   -3.7989    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -5.0817   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   -5.8762   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -5.0440    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -3.8012    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190   -0.0869    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    0.3521    0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.7752    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    2.0635   -0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    2.7823   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    4.1869   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    4.8804   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    6.2777   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    6.9921   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    8.8805   -0.2427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    6.3261    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    4.9278    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.5869   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7727    0.9013   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -5.3920   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -6.9244   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -5.1704    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1825    4.3315   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    6.7873   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    6.8775    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    4.4203    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
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 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-03, 924👍, 0💬