Molecule FYI-1000172

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A

Molecule Summary:

ID: FYI-1000172
SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O

Received at FYIcenter.com on: 2020-10-06

Molecule ID: FYI-1000172 Edit

Molecule Structure SMILES String: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1000172
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   15.8090    7.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966    6.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966    5.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1718    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310    1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310    0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8090    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8090    4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0215    5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 23  8  2  0  0  0  0
 24  5  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000172-3D
FYIcenter.com

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.4695    2.1275    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    1.0479    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    1.3202    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    2.5817    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    2.7695    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    4.0889    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    5.0683    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    6.3581   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    7.3832   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801    8.4555   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    9.7695   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   10.2127   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   11.5569   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   12.1394   -3.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892   13.4000   -3.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   14.0898   -3.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   15.3194   -4.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   13.5204   -3.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   14.0351   -3.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   15.3130   -4.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   12.2521   -2.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    8.0263    0.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    6.7631    0.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    1.6765    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    0.4128    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2410    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.9986    1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    1.7427    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    2.9098    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    2.5323   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202    3.4391    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    4.2570    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    4.8986   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    7.3381   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   10.4187   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    9.5755   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   11.6201   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   13.8262   -4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   15.5361   -4.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   15.5582   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   15.2994   -5.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   16.0868   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   11.8090   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    8.5372    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    1.8010    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957   -0.4177    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -1.6337    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2020-10-10, 794👍, 0💬