Molecule FYI-1014539

A

Molecule Summary:

ID: FYI-1014539
Names:
InChIKey: OXCVZNFEVRQYII-ZSOXZCCMSA-N
SMILES: C[C@H]1CNc3nc(CC1C(C)(C)C)c(c2ccc(S(=O)(=O)O)cc2)c(=O)[nH]3

Received at FYIcenter.com on: 2025-04-26

Molecule ID: FYI-1014539 Edit

Molecule Structure InChIKey: OXCVZNFEVRQYII-ZSOXZCCMSA-N

Molecule Structure SMILES String: C[C@H]1CNc3nc(CC1C(C)(C)C)c(c2ccc(S(=O)(=O)O)cc2)c(=O)[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014539
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    7.1295   10.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    8.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221    6.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    5.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    3.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    1.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    3.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    3.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    3.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    1.1882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    8.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    9.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    8.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   10.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   10.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  2  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  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  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
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23 22  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014539-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    1.4749   -0.1699    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -0.2130    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1888   -0.6858   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.0858   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.4287   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.8734   -0.9298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    2.8790   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    2.4804    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.0393   -0.4949 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0652    0.9349   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.9483    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.3266   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    2.1332   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.9269    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    5.1824    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    6.0269   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098    7.1973   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063    7.5271    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545    9.0746    0.7877 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    9.5184    2.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    8.9393    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   10.0957   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    6.6902    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334    5.5096    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    3.6598    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    4.5396    0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    2.3043    0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.1640    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    0.5310    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1064    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -1.0844   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.7029   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -0.7744   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -0.3267    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    2.4906    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    3.2565   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.9995   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0458    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.8244    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    0.9868    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.2488   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -0.3380   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -0.3507   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    3.0731   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    2.2790   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7955    1.9724   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    5.7571   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    7.8331   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   10.6127    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    6.9490    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    4.8483    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    2.0469    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1670👍, 0💬