Molecule FYI-1003969

A

Molecule Summary:

ID: FYI-1003969
Names:
InChIKey: PNKFNXGRFXIWIM-UHFFFAOYSA-N
SMILES: c4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003969 Edit

Molecule Structure InChIKey: PNKFNXGRFXIWIM-UHFFFAOYSA-N

Molecule Structure SMILES String: c4ccc(CSc3nnc(c2ccc1ncccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003969
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.6844    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4720    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968   10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  9  1  0  0  0  0
 19  1  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  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003969-3D
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2923   -0.1021   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.0121   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.1470   -1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.2240   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107    0.3953   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512   -1.1969   -0.3552 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.7798   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587   -1.7089   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764   -1.0984   -0.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4397    0.1765   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183    1.2022   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6779    0.7687   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6551    1.6738   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4366    3.0362   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4122    3.8492   -2.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1969    5.1770   -2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0384    5.7459   -1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0254    4.8958   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1958    3.5039   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1900    2.5837   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0912    0.4688   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.1089    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.0475    0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.2229   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.0685   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.1994   -2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.9488   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    0.9957    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9106   -0.2965   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6103    1.2974   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0108    5.7882   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9289    6.8244   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    5.3319   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    2.9604   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.1355    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -0.1310    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1718👍, 0💬