Molecule FYI-1007106

A

Molecule Summary:

ID: FYI-1007106
Names:
InChIKey: KTYYUTCINLAXEK-KBXCAEBGSA-N
SMILES: C[C@H]1[C@H](C(=O)NCCS)CN1C(=O)c3cccc(Oc2ccccc2)c3

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007106 Edit

Molecule Structure InChIKey: KTYYUTCINLAXEK-KBXCAEBGSA-N

Molecule Structure SMILES String: C[C@H]1[C@H](C(=O)NCCS)CN1C(=O)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007106
FYIcenter.com

 26 28  0  0  1  0  0  0  0  0999 V2000
    6.0622   12.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.4799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 N   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
    3.6374    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    9.3900    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  2  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  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 15  2  0  0  0  0
 23 11  1  0  0  0  0
 24 10  2  0  0  0  0
 25  9  1  0  0  0  0
 25  7  1  0  0  0  0
 25 26  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007106-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    2.7095   -0.0145   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -0.1140    0.0872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2565   -1.1491    0.9052 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4549   -1.8828    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.1431    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -2.2682    3.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -2.9877    4.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -4.5029    4.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -5.1926    3.9212 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.0200    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161    0.9067    0.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.2536    1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.8812    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    2.9743    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    2.3445    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    3.0116    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    4.3498   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    5.0459   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    6.4046   -0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    7.2464   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    7.0323    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    7.9179    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    9.0573    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    9.3155   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    8.4111   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    4.3480    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515   -0.8629   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.0215   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    0.8989   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -0.2095    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.8894    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -2.1112    3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -2.6289    4.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -2.7228    5.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -4.7640    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -4.9827    4.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -4.5538    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.1175    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    0.1118    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    1.3350    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    2.4904   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    4.8501   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    6.1701    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    7.7178    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    9.7493    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   10.2192   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    8.6151   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    4.8806    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2  1  1  0  0  0  0
  2 30  1  1  0  0  0
  3 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1578👍, 0💬