Molecule FYI-1007371

A

Molecule Summary:

ID: FYI-1007371
Names:
InChIKey: BOUGDTBTXOPHCH-UHFFFAOYSA-N
SMILES: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(N(=O)=O)cc1s2)cc3

Received at FYIcenter.com on: 2024-02-18

Molecule ID: FYI-1007371 Edit

Molecule Structure InChIKey: BOUGDTBTXOPHCH-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(N(=O)=O)cc1s2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007371
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   16.1156    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6284    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    5.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    3.6304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    5.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    5.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 17  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007371-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    3.4007   -1.9313   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -0.6638   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.7075   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.4898    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769   -0.3044    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    0.7697    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    0.9174    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.0010    1.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002    0.0389    2.0195 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5771    1.2005    1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    0.0050    3.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594   -0.8262    3.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    0.9988    4.2663 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    1.1558    5.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787    0.7155    6.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9302    1.0350    7.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    0.7087    8.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2499    0.9671   10.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    1.5668   10.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    1.7091   11.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905    1.2741   12.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    2.2340   11.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    1.9981    9.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    1.7157    7.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121    2.1004    6.3824 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.0517    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.1986    2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   -2.0140   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -2.8287   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -1.9242   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    0.1969   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.5804   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.7647   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.1907   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.3476    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.3911    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    1.4912    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    1.7510    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2591   -0.8851    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347    2.1744    1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3708    1.1535    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6643    1.1666    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    1.4889    3.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6872    0.2186    8.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8545    0.6659   10.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    2.4899    9.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8013    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -2.0429    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  2  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1776👍, 0💬