Molecule FYI-1002386

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A

Molecule Summary:

ID: FYI-1002386
Names:
InChIKey: VJRFZMYVCOWVCT-GQCTYLIASA-N
SMILES: COC1/C(=C/O)C(C)C(SC)C(=O)C1O

Received at FYIcenter.com on: 2023-03-13

Molecule ID: FYI-1002386 Edit

Molecule Structure InChIKey: VJRFZMYVCOWVCT-GQCTYLIASA-N

Molecule Structure SMILES String: COC1/C(=C/O)C(C)C(SC)C(=O)C1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002386
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002386-3D
FYIcenter.com

 31 31  0  0  1  0  0  0  0  0999 V2000
    3.1567   -0.5726    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    0.1016   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.9515   -1.0359 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4779    2.1775   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    2.3226   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    3.2809    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.0469    0.2903 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7474    4.1837    1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    3.5323   -0.8213 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1558    4.7149   -2.0119 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    5.0637   -3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    2.3069   -1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.0993   -1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.3679   -2.1463 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3526    0.2344   -2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.3196    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.1308    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -1.0819    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.3562   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    1.6213   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    3.8908    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    2.3652    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    4.9649    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    3.7978    2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    4.6620    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    4.0349   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    5.5258   -4.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    5.7627   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    4.1559   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.9145   -2.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    0.0491   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1994👍, 0💬