Molecule FYI-1004316

A

Molecule Summary:

ID: FYI-1004316
Names:
InChIKey: CAFWNRISMBVFFM-UHFFFAOYSA-N
SMILES: COc3ccc(c2oc1cc(O)c(O)c(O)c1c(=O)c2O)cc3

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004316 Edit

Molecule Structure InChIKey: CAFWNRISMBVFFM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2oc1cc(O)c(O)c(O)c1c(=O)c2O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004316
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6001    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 12 15  2  0  0  0  0
  8 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004316-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -0.1752   -0.8523   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    2.6525   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.8260   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    2.8689   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826   -0.4632    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -2.9271    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -0.8612   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1644    0.5386   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.7047    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.2864   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    1.7502   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.0130   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    1.5425   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5582    0.6281    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -1.8690    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -0.5377    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.7838    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.4974    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -0.8081   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.2129    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -1.0927   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -0.5821   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -0.3089    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   -2.8373    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.1120    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427   -1.2121   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    0.6397    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.7125   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.4342   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    2.5589   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0387   -1.3669    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.6913    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470   -0.6318    0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.6993    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.7861    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
$$$$

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2023-09-07, 2908👍, 0💬