Molecule FYI-1004435

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A

Molecule Summary:

ID: FYI-1004435
Names:
InChIKey: ZNOLGFHPUIJIMJ-UHFFFAOYSA-N
SMILES: COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004435 Edit

Molecule Structure InChIKey: ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004435
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  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
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004435-3D
FYIcenter.com

 29 29  0     0  0  0  0  0  0999 V2000
    2.6620    0.4477   -2.1490 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.0761   -0.2369 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.8586    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -0.7094    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.3520    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.0977   -0.0675 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.0753   -0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.0875   -0.0777 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6351    0.8271    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.6631    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2666    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.6284    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -1.7578    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5590    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    2.2246   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.0549   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.4236    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.4906    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.7659    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -2.4369    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.9401   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.3925   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.5102    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.4077    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.1211   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -2.6853    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    3.0241    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    3.0527   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    2.0430    0.3322 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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 532👍, 0💬