Molecule FYI-1004872

A

Molecule Summary:

ID: FYI-1004872
Names:
InChIKey: XDNQLDSRQORBNM-UHFFFAOYSA-N
SMILES: CC(Sc2nn(c1ccc(Cl)cc1)c(=S)s2)C(=O)NCC3CCCO3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004872 Edit

Molecule Structure InChIKey: XDNQLDSRQORBNM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(Sc2nn(c1ccc(Cl)cc1)c(=S)s2)C(=O)NCC3CCCO3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004872
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.0656    5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    7.4993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    5.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7528    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3221    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7144    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2840    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9680    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    7.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    8.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    7.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    5.4070    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004872-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
   -5.8933    0.0774    1.7346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -2.8109    0.4571 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -2.1411   -2.0972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -0.8569   -3.3973 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.3065    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -0.1467   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.8480    0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784   -1.4454   -0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759   -1.8563    0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.9646    0.2650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1998    4.2461   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    4.6105   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    3.2532   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    2.0408   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.1655    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -1.3316    1.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3381   -1.5861    2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.2315   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.0791   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.4493   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162   -1.2466   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -0.5524    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.8891   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.1952    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3837   -0.3634    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    3.2019    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    5.0203   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    4.0567   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    5.2940   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    5.0756    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    3.2215    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    2.9541   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    1.7234   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    2.5358   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    0.7400    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.1429    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307   -1.8020    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.6977    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -2.4202    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.7112   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2527   -1.0389   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.2168    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 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

2023-10-15, 2858👍, 0💬