Molecule FYI-1008097

A

Molecule Summary:

ID: FYI-1008097
Names:
InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M
SMILES: O=C([O-])Cc1ccccc1Nc2c(Cl)cccc2Cl.[Na+]

Received at FYIcenter.com on: 2024-04-13

Molecule ID: FYI-1008097 Edit

Molecule Structure InChIKey: KPHWPUGNDIVLNH-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])Cc1ccccc1Nc2c(Cl)cccc2Cl.[Na+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1008097
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5605    4.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    5.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5072    5.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    2.3364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0467    6.8937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4572    0.0000 Na  0  3  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  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  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008097-3D
FYIcenter.com

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.0588    0.5738    1.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    0.6899    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.1457   -0.0330 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0412    1.5645   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    1.1024   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587    2.1034    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    1.7951    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    0.4805   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716   -0.5173   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -0.2330   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -1.2656   -0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -2.6705   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7148   -3.2716    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -2.3915    2.2770 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -4.6451    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498   -5.4605   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -4.9068   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -3.5304   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -2.9059   -2.7993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.6158    1.8327 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9632    2.5347    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.7312   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589    3.1423    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    2.5811    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2791    0.2257    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6277   -1.5315   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -1.0262   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564   -5.0855    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -6.5257   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -5.5471   -2.1677 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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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