Molecule FYI-1002426

A

Molecule Summary:

ID: FYI-1002426
Names:
InChIKey: JVHXJTBJCFBINQ-UHFFFAOYSA-N
SMILES: CCOc3ccc(Cc2cc(C1OC(CO)C(O)C(O)C1O)ccc2Cl)cc3

Received at FYIcenter.com on: 2023-03-19

Molecule ID: FYI-1002426 Edit

Molecule Structure InChIKey: JVHXJTBJCFBINQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3ccc(Cc2cc(C1OC(CO)C(O)C(O)C1O)ccc2Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002426
FYIcenter.com

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8302    6.9718    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8679    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679    0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905    4.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   11.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    6.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    6.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    8.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    6.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    8.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   12.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   13.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    1.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2856    3.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5948    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    3.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082    3.6958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9802    6.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5858    6.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    6.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    2.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    4.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6396    8.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    9.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   11.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    7.3204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   12.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    8.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   12.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   13.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   12.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   14.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002426-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
   -1.9854    3.9247   -0.4928 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.3455    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4260   -1.9289   -1.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -1.4180   -2.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -2.7350    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487    1.2193    1.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -1.9042   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -2.1922   -0.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3337   -1.2579   -0.9047 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3023   -1.9413    0.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7578    0.2070   -0.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6617   -0.4555    0.6103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5618    1.1368   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.1609    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    0.9394    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    2.1875   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.7950    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.0431   -1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.5508    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    2.8468   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.6236    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -0.7379    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    1.1594    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677   -1.5919    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.3054   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -1.0702    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321   -1.3799   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0078   -2.5105    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -3.2401   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.5720   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -2.2467    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.5296   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.1322   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628   -0.7325    2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -0.3841    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169   -2.6128   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -2.3557   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.3772   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611    0.1298    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    2.3530   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    3.8579   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.1250    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    2.4892    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    1.3851    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -1.1546    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380    2.2246    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -2.6627    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    0.7505   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2407   -0.9161   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -0.6416    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0386   -2.1451    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9078   -3.2818   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029   -2.9933    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 37  1  0  0  0  0
  5 10  1  0  0  0  0
  5 38  1  0  0  0  0
  6 14  1  0  0  0  0
  6 44  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 1555👍, 0💬