Molecule FYI-1006536

A

Molecule Summary:

ID: FYI-1006536
Names:
InChIKey: HOKBBCVIYMZTNY-UHFFFAOYSA-N
SMILES: COc4ccc(CNC1=C(N(=O)=O)N(C)C3(C1)OC(=O)c2ccccc23)cc4

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

Molecule ID: FYI-1006536 Edit

Molecule Structure InChIKey: HOKBBCVIYMZTNY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(CNC1=C(N(=O)=O)N(C)C3(C1)OC(=O)c2ccccc23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006536
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   12.9186    5.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272    5.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    5.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    6.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    7.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6946    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    2.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22  4  1  0  0  0  0
 23  4  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 28  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006536-3D
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    5.7043    0.9072    3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    2.1789    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    2.5735    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.8481    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.3799   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9942    3.6417   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.2052   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    5.5012   -2.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883    6.5292   -3.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    6.6483   -4.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    5.5022   -5.5631 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    5.5960   -6.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    4.5446   -5.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    7.7916   -5.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637    8.8407   -5.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    8.1027   -4.0398 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7376    7.8707   -2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    6.9486   -3.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    7.1711   -4.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    6.3602   -4.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    8.5946   -4.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    9.2670   -5.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   10.6514   -5.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   11.2962   -4.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   10.5730   -4.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    9.1902   -4.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    4.3662    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    3.8359    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    0.7740    4.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    0.1000    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    0.8565    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    0.8630    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848    1.7875   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    3.5114   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5138    8.6375   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    8.7165   -5.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   11.2135   -5.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   12.3831   -4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   11.1165   -3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    5.3532   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0867    4.4116    2.1879 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  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  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  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
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 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

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2024-01-10, 2602👍, 0💬