Molecule FYI-1004364

Home > Molecule

A

Molecule Summary:

ID: FYI-1004364
Names:
InChIKey: YELLEHMFUPVRGW-CCEZHUSRSA-N
SMILES: O=C(O)/C(=C(CI)/c1ccccc1)c2ccccc2

Received at FYIcenter.com on: 2023-09-02

Molecule ID: FYI-1004364 Edit

Molecule Structure InChIKey: YELLEHMFUPVRGW-CCEZHUSRSA-N

Molecule Structure SMILES String: O=C(O)/C(=C(CI)/c1ccccc1)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004364
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004364-3D
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.9938    1.2844   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    0.1990    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0149   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.0073    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -1.9622    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -1.9898    1.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -3.1359    0.0778 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -3.0466    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -2.8636    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   -3.8764    4.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -5.0849    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -5.2731    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -4.2597    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -1.0410    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -1.7521   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6122   -1.7547   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -1.0484    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634   -0.3410    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -0.3361    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -0.9185   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -0.9808    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -2.4437    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.9263    3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -3.7252    5.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -5.8743    4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -6.2160    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -4.4249    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -2.3019   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1383   -2.3001   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209   -1.0421    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2246    0.2179    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.2355    2.4035 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 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1623👍, 0💬