Molecule FYI-1004438

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A

Molecule Summary:

ID: FYI-1004438
Names:
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
SMILES: CCOP(=S)(OCC)Oc1ccc(N(=O)=O)cc1

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

Molecule ID: FYI-1004438 Edit

Molecule Structure InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOP(=S)(OCC)Oc1ccc(N(=O)=O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004438
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004438-3D
FYIcenter.com

 32 32  0     0  0  0  0  0  0999 V2000
    1.9557    0.1399   -2.3937 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.0334   -0.4535 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.7736    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -0.7111    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.4362    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.2555   -0.2871 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3098   -0.8666    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.0991   -0.0337 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.5591    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -2.1030   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008    2.4431   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.7162   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -1.6186    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -0.1238    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.9346   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   -1.4004    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -2.5351    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    3.6332    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -2.6467    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -2.3165   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    2.0454    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    2.7528   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.5640   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -2.6143    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.9426   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -2.2484    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -3.6068    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788   -1.9867    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.3142    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.4314    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    4.0248    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    3.3414    1.9374 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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 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
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1769👍, 0💬