Molecule FYI-1005191

A

Molecule Summary:

ID: FYI-1005191
Names:
InChIKey: TZWCTXGCLSHHJC-UHFFFAOYSA-N
SMILES: N#CC2=CC(N(=O)=O)CN(CC1C=CC(F)=CC1Cl)C2=O

Received at FYIcenter.com on: 2023-10-17

Molecule ID: FYI-1005191 Edit

Molecule Structure InChIKey: TZWCTXGCLSHHJC-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2=CC(N(=O)=O)CN(CC1C=CC(F)=CC1Cl)C2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005191
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  3  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  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  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 21  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005191-3D
FYIcenter.com

 32 33  0  0  1  0  0  0  0  0999 V2000
    1.0644    0.0531   -0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.0531   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.0531   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478    1.2541   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    1.4249   -0.0824 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3389    2.3415   -1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245    2.2480   -2.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    3.0956   -1.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088    0.1256   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.1140    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -2.3739    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -2.4829    0.9428 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5686   -2.4049    2.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237   -3.4226    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123   -4.6667    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656   -5.6617    3.7579 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140   -4.8536    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -3.7828    0.5767 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4962   -3.3655    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -1.2194    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -2.2856    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.1605   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    1.9390    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    0.1960    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497   -0.0109   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -2.4580   -1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -3.2278    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402   -1.6147    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -1.4819    2.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047   -3.3417    4.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -5.8121    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -4.2211   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2104👍, 0💬