Molecule FYI-1002748

A

Molecule Summary:

ID: FYI-1002748
Names:
InChIKey: BYHDFCISJXIVBV-UHFFFAOYSA-M
SMILES: CC3(C)SC2C(NC(=O)C(N)c1ccc(O)cc1)C(=O)N2C3C(=O)[O-].[Na+]

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002748 Edit

Molecule Structure InChIKey: BYHDFCISJXIVBV-UHFFFAOYSA-M

Molecule Structure SMILES String: CC3(C)SC2C(NC(=O)C(N)c1ccc(O)cc1)C(=O)N2C3C(=O)[O-].[Na+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1002748
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6497    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627    2.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    3.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    2.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    1.4190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838    4.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9094    4.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3882    5.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883    6.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7669    5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6668    4.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9455    3.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0455    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3665    1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457    7.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1729    0.0000 Na  0  3  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
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  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  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
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 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
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 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002748-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.7657    0.3391   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    0.2996    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.4029    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    1.7521   -0.7217 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.9881   -0.4886 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7142    0.8389   -1.6303 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1332    1.0926   -1.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    2.2824   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787    3.2460   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108    2.3164    0.2113 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2966    3.7105    0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7691    1.7183    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9533    1.1867    2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    0.6443    3.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    0.6350    4.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849    0.1108    5.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    1.1805    3.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    1.7331    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -0.6685   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.6949   -2.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -0.4624   -0.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.9148   -0.4533 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3337   -1.4502   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.9324   -2.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.3445   -1.4250 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0211   -3.3698   -0.7225 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.3362    1.2480    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -0.5115    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.3179   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.3488    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.3153    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.4133    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    1.2564    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    1.3573   -2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130    0.2818   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5167    1.7404   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    4.2412    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    4.1068   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8768    1.2161    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071    0.2481    3.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   -0.2128    5.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    1.1876    4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943    2.1885    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -1.7363    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  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 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 674👍, 0💬