Molecule FYI-1002356

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A

Molecule Summary:

ID: FYI-1002356
Names:
InChIKey: IOOWNWLVCOUUEX-UHFFFAOYSA-N
SMILES: O=C(O)CC2CCC(NC(=O)Cc1cccs1)B(O)O2

Received at FYIcenter.com on: 2023-03-05

Molecule ID: FYI-1002356 Edit

Molecule Structure InChIKey: IOOWNWLVCOUUEX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CC2CCC(NC(=O)Cc1cccs1)B(O)O2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002356
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.2779    4.9000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.3000    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  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  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 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002356-3D
FYIcenter.com

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.4892   -0.2672    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -0.9643    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -2.0413    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.6078   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.5886   -0.8111 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1248   -0.1287   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   -1.2013   -3.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -2.5208   -2.7836 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0782   -2.3739   -2.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -2.0945   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -1.9561   -4.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3929   -1.9654   -3.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609   -0.5760   -3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717   -0.2217   -4.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359    1.1526   -4.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3368    1.8779   -3.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.8131   -2.9401 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -2.8736   -1.3671 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -4.1451   -1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894   -1.8218   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -2.6113   -0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.3991   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -1.3340   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    0.1948   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    0.0505   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    0.8295   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.8354   -4.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.3721   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -3.3370   -3.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -2.4963   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084   -2.7031   -4.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609   -2.1891   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2346   -0.9318   -5.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223    1.6071   -5.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9476   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -4.4095   -1.9863 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
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 1708👍, 0💬