Molecule FYI-1009000

A

Molecule Summary:

ID: FYI-1009000
Names:
InChIKey: PBVPHWLEVCHIRS-UHFFFAOYSA-N
SMILES: COc3cccc(Nc2cc(Nc1ccc(S(N)(=O)=O)cc1)ncn2)c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009000 Edit

Molecule Structure InChIKey: PBVPHWLEVCHIRS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(Nc2cc(Nc1ccc(S(N)(=O)=O)cc1)ncn2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009000
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7871    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  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  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  2  0  0  0  0
 26 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009000-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
    7.2876   -0.2063    0.3062 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    0.9066   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255   -0.5244    1.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514   -1.7762   -0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    0.6022   -0.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779    1.2579    0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.0451    0.3748 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.6119   -0.6081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.7158    0.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    0.4102   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    0.0310   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.3711    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    1.0018   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -0.5607    0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098    0.8122   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.1430   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4447    0.9349    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    0.4621    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    0.9473   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.2750   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    1.8240    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318   -0.5957   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    1.5033    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1597    0.2935    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -1.4079    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0533   -2.0401   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.8328    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    1.6118   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.1732    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.2770   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.1900   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.8985   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    2.2489    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.9751   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    2.7698    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4517    2.1964    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2279    0.1081    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968   -1.5085   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -2.4869   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -2.3578    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6127   -1.3122   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4278   -2.1098    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2077   -3.0199   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  2  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1020👍, 0💬