Molecule FYI-1000313

Home > Molecule

A

Molecule Summary:

ID: FYI-1000313
SMILES: O=C(Nc1nccs1)CCC(=O)O[C@H]1C[C@@H]2C[C@H]1CC2

Received at FYIcenter.com on: 2021-04-05

Molecule ID: FYI-1000313 Edit

Molecule Structure SMILES String: O=C(Nc1nccs1)CCC(=O)O[C@H]1C[C@@H]2C[C@H]1CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1000313
FYIcenter.com

 20 22  0  0  1  0  0  0  0  0999 V2000
    8.3601    4.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324    2.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    2.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8467    3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1699    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8459    4.8592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5505    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  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  2  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 11  1  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  1  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000313-3D
FYIcenter.com

 38 40  0  0  1  0  0  0  0  0999 V2000
    4.8887    1.8686    1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921    1.8885    2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    2.8506    2.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    3.9349    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    4.1625    0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    5.4158    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.1318    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    5.1659    2.5253 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.7978    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -0.1845    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491   -1.3429    3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -1.5583    4.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.1698    3.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -3.5669    3.5658 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7075   -3.9260    2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145   -4.8748    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0877   -5.6859    2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -4.4434    3.7345 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5976   -3.8641    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268   -4.0827    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    2.8432    3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    5.7665   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    7.1341    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.2746    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732    1.2595    4.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    0.3221    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.6087    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -3.8379    4.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   -3.0549    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -4.4581    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312   -5.4478    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273   -6.3822    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -6.2268    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -4.6368    4.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5169   -4.4324    3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -2.8137    3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702   -4.6662    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -3.1344    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 13  1  0  0  0  0
 14 28  1  1  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 701👍, 0💬