Molecule FYI-1007365

A

Molecule Summary:

ID: FYI-1007365
Names:
InChIKey: BVWJOMPSNGRQOZ-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)cc1c2nnc(S)o2

Received at FYIcenter.com on: 2024-02-17

Molecule ID: FYI-1007365 Edit

Molecule Structure InChIKey: BVWJOMPSNGRQOZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)cc1c2nnc(S)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007365
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    6.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    8.8871    0.0000 S   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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15  2  1  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007365-3D
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    2.4796   -0.5201    2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.3733    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.1250    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.7651    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.7125    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    1.7388    1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.8594    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    0.9256    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8659    1.0612    1.2386 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3184    1.7668   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4405    1.7584    2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    2.7712    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.1233    3.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584   -0.1126    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -0.2204    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412   -1.2618   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -2.1496   -1.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -2.8482   -2.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -2.3463   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.9043   -2.8036 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -1.3266   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.3819    3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.3664    3.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.6912    3.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -1.3278    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456    0.7173    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.0083    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.1006    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479    1.7160    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    0.8368   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    2.4972    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    2.7137    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111    0.0560    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    2.7862   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    1.2273   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4110    1.8364   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767    0.3404    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   -0.8313    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -3.7150   -3.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 195👍, 0💬