Molecule FYI-1010989

A

Molecule Summary:

ID: FYI-1010989
Names:
InChIKey: IWAGNFGCYATUEZ-UHFFFAOYSA-N
SMILES: Cc3ccc(c1cccc(S(N)(=O)=O)c1c2nnn[n-]2)cc3

Received at FYIcenter.com on: 2024-07-22

Molecule ID: FYI-1010989 Edit

Molecule Structure InChIKey: IWAGNFGCYATUEZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(c1cccc(S(N)(=O)=O)c1c2nnn[n-]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010989
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4622    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    1.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    3.3694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.0374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.6000    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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 20 16  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010989-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.5673    0.0467   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0334   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.1067   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    1.1055   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    0.0212    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.0011    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    0.5650   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    0.4606   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -0.2788   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698   -0.8667    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   -1.8611    1.7883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -3.3821    1.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535   -1.3285    3.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7766   -2.0447    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.6609    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.0881    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -2.3169    2.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -2.3357    3.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.1565    4.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.3485    3.0526 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0262   -1.0726    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.0538    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.9200   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.8485   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.0689    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.9669   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    1.9852   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    1.0777   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237    0.9215   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549   -0.3877   -0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -3.3713    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -3.5506    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -1.9589    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -1.8928    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1670👍, 0💬