Molecule FYI-1012352

A

Molecule Summary:

ID: FYI-1012352
Names:
InChIKey: DGUQLNNIPJJSOI-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccc(Cl)cc1c2=NNC(=S)C3CC3

Received at FYIcenter.com on: 2024-08-29

Molecule ID: FYI-1012352 Edit

Molecule Structure InChIKey: DGUQLNNIPJJSOI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccc(Cl)cc1c2=NNC(=S)C3CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012352
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.5287    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.4292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3308    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7634    5.8527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9614    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 18  1  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012352-3D
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   -3.8803   -0.1483   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.0118   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    1.2010    0.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.9849    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542    1.9629    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.5455    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    0.1776   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.3052   -0.0380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -0.8011   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.3782   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.0882   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -2.3375   -0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508   -3.2801   -0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -4.5498   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -5.1791   -1.4555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -5.4505   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -5.0102   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -6.2270   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584    2.0951    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    3.0194    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.2881    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -1.8423   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -3.1109    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -5.9267    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.1463   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -4.1458   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -7.1953   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -6.1744   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1075👍, 0💬