Molecule FYI-1006796

A

Molecule Summary:

ID: FYI-1006796
Names:
InChIKey: LSQZJLSUYDQPKJ-UHFFFAOYSA-N
SMILES: CC3(C)SC2C(NC(=O)C(N)c1ccc(O)cc1)C(=O)N2C3C(=O)O

Received at FYIcenter.com on: 2024-01-17

Molecule ID: FYI-1006796 Edit

Molecule Structure InChIKey: LSQZJLSUYDQPKJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3(C)SC2C(NC(=O)C(N)c1ccc(O)cc1)C(=O)N2C3C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006796
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.3885    3.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    4.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246    4.1674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    2.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    7.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284    1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    7.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    9.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    7.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    9.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    9.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   11.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    9.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   12.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    9.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   11.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   12.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    5.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    8.5904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    6.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    7.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    2.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    9.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   11.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   12.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237    7.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   13.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    9.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6589   11.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006796-3D
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
   -2.5560   -1.0616    1.8747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.4610   -2.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.9186   -0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.1728   -1.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -2.3196    1.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    3.4962    0.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.1574   -0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -1.6460   -0.7137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -2.7680    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.6070    0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7463    0.2430    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    0.2256   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8673   -1.7371   -0.3449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8224   -1.1401   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -0.1581    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.5701    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    1.5327   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -1.9504    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -1.7567   -0.4411 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4688   -0.3464   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.4495   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.1125    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    1.7481   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    1.4111    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    2.2291    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    0.1491    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211   -0.5245   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -2.7558   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -0.2378    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979    0.5839    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -1.1224    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    1.4857    3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.9117    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709    2.3650    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.3399   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -1.9598   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    2.7768   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -2.7024   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -3.6986   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    0.0865   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -0.5109    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    2.3806   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.7734    2.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    3.6615    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 44  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 293👍, 0💬