Molecule FYI-1004437

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A

Molecule Summary:

ID: FYI-1004437
Names:
InChIKey: PNVJTZOFSHSLTO-UHFFFAOYSA-N
SMILES: COP(=S)(OC)Oc1ccc(SC)c(C)c1

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

Molecule ID: FYI-1004437 Edit

Molecule Structure InChIKey: PNVJTZOFSHSLTO-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1004437
FYIcenter.com

 16 16  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    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  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  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004437-3D
FYIcenter.com

 31 31  0     0  0  0  0  0  0999 V2000
   -4.5140    0.2085    0.2200 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.2361   -2.2201 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.0049   -0.2929 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -0.8237    0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.8030    0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.3518    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    0.9819    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.5737    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.0659    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    0.7273    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.6227    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -1.3683    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.3943   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.8252   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.1828   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.3605    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2255    1.5548    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -2.6380    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -2.2017    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    3.0808   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.4829   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    2.7415    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4004   -0.5550   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -0.6640   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.8845   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -2.5431    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -2.3351   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.7463    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    3.0246    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    2.9427   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    1.9170    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2023-09-16, 1392👍, 0💬