Molecule FYI-1006018

A

Molecule Summary:

ID: FYI-1006018
Names:
InChIKey: VOOABHIKMGRJFC-GUBZILKMSA-N
SMILES: CC1(C)[C@H]2CC[C@@H](CNC(=N)CSS(=O)(=O)O)[C@@H]1C2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006018 Edit

Molecule Structure InChIKey: VOOABHIKMGRJFC-GUBZILKMSA-N

Molecule Structure SMILES String: CC1(C)[C@H]2CC[C@@H](CNC(=N)CSS(=O)(=O)O)[C@@H]1C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006018
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    3.5503    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    2.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    3.6004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224    2.9223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7444    1.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005    4.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992    4.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    3.5331    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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  2  0  0  0  0
 11  1  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 12 17  1  6  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006018-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
   -2.4675    0.2610   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.2411   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -1.7602   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.3210    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2867   -0.3450    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.5685   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    0.0562   -1.2928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2270   -0.9289   -2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3183   -2.9025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.7576   -3.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    0.3199   -4.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -1.4502   -4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -2.6967   -5.5964 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -1.5307   -7.2053 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297   -0.5217   -7.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -2.4467   -8.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -0.7642   -6.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    0.6217   -0.9505 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0789    1.5969    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.3068    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    0.1343   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    1.3153    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -2.2248    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.2344   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -2.0246   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.4797    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.3055    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.2755    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -1.6476   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -0.1736    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.8968   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -1.8337   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.4945   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -2.1577   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    0.7071   -4.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.9463   -3.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.7169   -4.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839   -0.0820   -6.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.0774   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    2.3370    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    2.1416    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  6  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  6  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 265👍, 0💬