Molecule FYI-1007372

A

Molecule Summary:

ID: FYI-1007372
Names:
InChIKey: RSWZDXILIIUSJW-UHFFFAOYSA-N
SMILES: COc4ccn1c(=CSC1CC(=O)c2coc3ccccc23)c4

Received at FYIcenter.com on: 2024-02-19

Molecule ID: FYI-1007372 Edit

Molecule Structure InChIKey: RSWZDXILIIUSJW-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccn1c(=CSC1CC(=O)c2coc3ccccc23)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007372
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.4572    5.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735    3.2025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    4.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    4.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    5.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    5.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2448    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  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  2  0  0  0  0
 12 11  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  2  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
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007372-3D
FYIcenter.com

 38 41  0  0  1  0  0  0  0  0999 V2000
    1.8073    0.0625   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.1417   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420   -1.0143    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -0.8374    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.8747    2.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -3.1284    2.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183   -3.2922    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607   -4.3945    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -5.3753    2.7214 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -4.2059    3.3565 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1371   -4.8246    3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -6.2019    4.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -7.0818    4.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -6.4591    4.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -7.6488    5.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561   -7.5609    6.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -6.3121    6.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285   -5.7941    6.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483   -4.4752    6.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -3.7401    5.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689   -4.2987    4.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773   -5.5992    5.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -2.2312    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    1.0715   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -0.3419   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.5408   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521    0.1373    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   -1.7838    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -4.6172    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -3.7529    4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -4.8191    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580   -4.1261    4.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -8.5978    5.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -6.3842    7.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513   -4.0183    6.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5008   -2.7182    5.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906   -3.6886    4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -2.4274   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1347👍, 0💬