Molecule FYI-1002801

A

Molecule Summary:

ID: FYI-1002801
Names:
InChIKey: MDQLFEZBAOUGNU-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N(C)C

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002801 Edit

Molecule Structure InChIKey: MDQLFEZBAOUGNU-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002801
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    7.6999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.0000    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  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  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  2  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002801-3D
FYIcenter.com

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.3146   -1.1100    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.7130   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -0.3828   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.3466   -2.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.0712   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293   -0.9744   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215   -0.8953   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799   -2.0275    0.6894 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774   -2.9462   -0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -1.3066    1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245   -2.9593    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    0.0790   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922    0.2422   -1.1652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    0.9875   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    0.9702   -1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    1.9177   -2.7133 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    2.5217   -2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    2.7694   -3.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.8041    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6232   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.2293    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -1.7636    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.8033   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885   -3.9241   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    1.7452   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    2.0319   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    2.5335   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    3.5601   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    2.2030   -4.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    3.5837   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    3.2227   -4.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  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 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

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2023-04-26, 453👍, 0💬