Molecule FYI-1004649

Home > Molecule

A

Molecule Summary:

ID: FYI-1004649
Names:
InChIKey: FCGNHBGBPDLSMN-UHFFFAOYSA-N
SMILES: COCc1cccc(CCC(O)O)c1

Received at FYIcenter.com on: 2023-09-18

Molecule ID: FYI-1004649 Edit

Molecule Structure InChIKey: FCGNHBGBPDLSMN-UHFFFAOYSA-N

Molecule Structure SMILES String: COCc1cccc(CCC(O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004649
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004649-3D
FYIcenter.com

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.8130   -0.6720   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.6921   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7811   -1.3797    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.4456   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -2.6811   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -2.7402   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -1.5664   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.3200   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.9528   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    1.0362   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838    1.0071   -2.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2407    2.1409   -2.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    1.0263   -4.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -0.2704   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.1401   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.1476   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.6910   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -2.3915    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.8535    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -3.6076   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8375   -3.7022   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700   -1.6338   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    0.9979    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    1.8266   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    0.2336   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5858    1.9754   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    0.0989   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    1.7984   -2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    1.2039   -3.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.6916   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1638👍, 0💬