Molecule FYI-1003664

A

Molecule Summary:

ID: FYI-1003664
Names:
InChIKey: XIDQRDOXRPZACW-XYOKQWHBSA-N
SMILES: CC(=O)/C(C#N)=C/C2CCC(c1cccc(O)c1)S2

Received at FYIcenter.com on: 2023-07-16

Molecule ID: FYI-1003664 Edit

Molecule Structure InChIKey: XIDQRDOXRPZACW-XYOKQWHBSA-N

Molecule Structure SMILES String: CC(=O)/C(C#N)=C/C2CCC(c1cccc(O)c1)S2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003664
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.8967    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    3.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    7.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    6.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    5.1143    0.0000 S   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003664-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    3.2390   -1.7389    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.6685    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.7337   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096    0.4703    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509    0.4858    2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304    0.4811    3.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.4277   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    2.6144   -0.0968 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6493    3.9696   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549    4.9761   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6319    4.3928   -1.6456 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0800    4.8114   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451    4.4782   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    4.8980   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550    5.6553   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    5.9817   -2.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    6.7211   -3.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848    5.5694   -2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    2.5754   -1.5453 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -2.4845    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.3014    2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -2.2451    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    1.3341   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    2.6130    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    4.2391    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.9782   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    5.1665    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    5.9455   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    4.6994   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    3.8820    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391    4.6309    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7853    5.9779   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747    6.9065   -3.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.8455   -3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  3  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2421👍, 0💬