Molecule FYI-1006903

A

Molecule Summary:

ID: FYI-1006903
Names:
InChIKey: WGCQDTNINMCFAY-UHFFFAOYSA-N
SMILES: COc4cc(OC1OC(CO)C(O)C(O)C1O)c3c(=O)cc(c2ccccc2)oc3c4OC

Received at FYIcenter.com on: 2024-01-22

Molecule ID: FYI-1006903 Edit

Molecule Structure InChIKey: WGCQDTNINMCFAY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cc(OC1OC(CO)C(O)C(O)C1O)c3c(=O)cc(c2ccccc2)oc3c4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006903
FYIcenter.com

 57 60  0  0  0  0  0  0  0  0999 V2000
   10.8385    4.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6342    6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4513    6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4513    3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    7.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    6.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    8.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0427    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    5.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    7.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    7.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    9.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    7.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   10.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    9.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    6.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    2.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    6.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385    2.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    7.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3475    0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6522    2.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6556    5.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4513    2.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    8.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2470    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6342    3.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0214    9.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   10.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    6.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    2.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7167    0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    5.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   11.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006903-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
    2.7577    0.4711   -0.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.1206    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    1.7107    1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    1.1453   -1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    2.0660    1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.1950   -3.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -0.4863    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -4.2880    0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -3.1283   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    1.9225    1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    0.8160    0.6016 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439    1.2900   -0.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0973    0.7474    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8975    0.4607   -1.4133 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0377   -0.0901    0.7371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4520    1.0097   -2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -0.8278    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -0.2418    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -2.1899    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -1.0089    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -2.9596    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -2.3705    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.1910    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    0.8659    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.7054    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    1.3217   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5250    2.6376   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    0.4395    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -4.6584   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.7490    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    3.0684   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6728    0.8704   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8898    2.1848   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -0.1679    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845    2.3560   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    0.3538    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -0.5827   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.1084    0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.0034   -3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    2.0283   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.5779    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    1.6567   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    1.9807    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.5668   -4.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -2.6746    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    2.7561    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    3.3502   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -0.5880    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -4.3540   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -5.7466   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -4.2087   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -4.3104   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -4.4448    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6783   -2.9960    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    4.0902   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095    0.1831   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8949    2.5200   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 2172👍, 0💬