Molecule FYI-1001758

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A

Molecule Summary:

ID: FYI-1001758
SMILES: FC1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(=CC(OC(F)(F)F)=C3)S(=O)(N)=O)=NC(=N2)C4CC4

Received at FYIcenter.com on: 2022-11-21

Molecule ID: FYI-1001758 Edit

Molecule Structure SMILES String: FC1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(=CC(OC(F)(F)F)=C3)S(=O)(N)=O)=NC(=N2)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001758
FYIcenter.com

 35 38  0  0  1  0  0  0  0  0999 V2000
   12.1428   11.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   10.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    9.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    8.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    7.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  1  0  0  0  0
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 30  9  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32  8  1  0  0  0  0
 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001758-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    8.1835   -2.1370    0.5736 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -1.0227    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    0.2049    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    1.3648    1.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    1.2758    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.0937    2.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -1.0331    1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    2.4619    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    2.5220    1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.3064    1.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5734    0.6099    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.6303    1.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.2444    3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.4491    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.6775    4.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    3.9042    4.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335    4.3291    5.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    3.6005    6.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    2.3424    5.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241    1.5393    5.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    1.3446    7.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    2.0385    8.0520 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    0.0344    7.4149 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    1.7059    7.1669 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    1.8662    4.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    5.7600    6.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    6.5931    6.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    5.0264    8.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    6.2581    7.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    3.7890    1.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.4790    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0655    6.8946    2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9300   -1.9560    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6227    0.5007    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119    1.3309    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7965    4.0010    6.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6558    5.1989    7.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    5.2842    8.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3297    7.8877    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    6.4583    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    7.4175    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    6.0033    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 30  2  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
 34 49  1  0  0  0  0
 34 50  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-12-14, 1874👍, 0💬