Molecule FYI-1004022

A

Molecule Summary:

ID: FYI-1004022
Names:
InChIKey: ONULOUUAJYMIBX-UHFFFAOYSA-N
SMILES: CCN(CC)c3ccc(CSc2nnc(c1cccnc1)o2)cc3

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

Molecule ID: FYI-1004022 Edit

Molecule Structure InChIKey: ONULOUUAJYMIBX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004022
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    4.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2985    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  1  0  0  0  0
  6  3  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  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
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 24 23  2  0  0  0  0
 24  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004022-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.4982    0.3239    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.0276   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    1.1148   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.7562   -1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    1.1493   -3.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.1667   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    0.0246   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    0.0990   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.3314   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439    1.4186   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016    1.2430   -3.8621 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8341    1.3406   -3.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6182    1.5485   -2.8425 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9202    1.5425   -3.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8410    1.3311   -4.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    1.2084   -5.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    1.0179   -6.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    0.9020   -7.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9320    0.9798   -7.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2550    1.1644   -6.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254    1.2758   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    1.1961   -5.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    2.4759   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    2.3902   -1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.4714    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.4176    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.2600    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -0.8734   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   -0.3572    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.8324   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6776   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.2790   -3.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.6419   -3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.0795   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.9611   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333   -0.8188   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2635    0.6350   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    2.3795   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5647    0.9595   -7.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4198    0.7542   -8.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7722    0.8942   -8.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5363    1.4201   -4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    3.4526   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    3.3111   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  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 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1559👍, 0💬