Molecule FYI-1002918

A

Molecule Summary:

ID: FYI-1002918
Names:
InChIKey: QQWOKBKVDMFFJO-UHFFFAOYSA-N
SMILES: O=c2c(N1CCCC1)c(C(F)(F)F)c(=O)c3ccccc23

Received at FYIcenter.com on: 2023-04-26

Molecule ID: FYI-1002918 Edit

Molecule Structure InChIKey: QQWOKBKVDMFFJO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2c(N1CCCC1)c(C(F)(F)F)c(=O)c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002918
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.2710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    5.6959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002918-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.9729   -2.6537   -0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -1.4329    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -0.6790    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -1.4470    0.4302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458   -1.4646   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -2.8882   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -3.2487    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -2.6093    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    0.6726    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.5044    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.8481    0.2675 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    1.2045    1.3186 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    1.2990   -0.8611 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.4282   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    2.6393   -0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    0.7055    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.4216   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412    0.7452    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -0.6465    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -1.3588    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -0.6775    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.7637   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689   -1.2059   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -2.9569   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -3.5477   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -2.8092    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -4.3298    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.2866    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -3.3443    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    2.5102   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.3054   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6102   -1.1780    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -2.4464    0.1050 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 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2536👍, 0💬