Molecule FYI-1003050

A

Molecule Summary:

ID: FYI-1003050
Names:
InChIKey: VCPZVNMTXCALPA-UHFFFAOYSA-N
SMILES: C=C1CCCC(C)(C)C1Cc4c(O)cc3oc(c2ccc(O)c(O)c2)cc(=O)c3c4O

Received at FYIcenter.com on: 2023-05-09

Molecule ID: FYI-1003050 Edit

Molecule Structure InChIKey: VCPZVNMTXCALPA-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C1CCCC(C)(C)C1Cc4c(O)cc3oc(c2ccc(O)c(O)c2)cc(=O)c3c4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003050
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    9.5678    6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1358    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    7.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1358    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1358    9.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    7.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    7.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    7.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4950    3.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2215    5.0924    0.0000 C   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  1  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  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 11  1  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003050-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
    1.9262    1.8945   -0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.8634   -1.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -0.6963   -0.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    2.9876   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -1.5434    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354   -0.4499    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.9930    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -0.5076    0.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5794    0.1209   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    1.4632    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.8430    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    1.9271    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -0.4240   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -1.3840    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -2.2492   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -0.4719   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    1.0518    2.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    0.7089   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -1.7027   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353    0.6493   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.7579   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.5790   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.8767   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.6969   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    0.4581   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    0.2180   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.5576    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    0.7663   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -0.7849    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    0.5391   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946   -0.2363    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.2533    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    0.2749   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303   -0.1939   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    2.2210   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    1.3874    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.2206   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    2.8323    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415   -1.2499   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4608   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -2.2214    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266   -1.6964    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.5610    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683   -3.0119   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -2.0259   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.6974   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.2621    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    2.0177    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -2.7140   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200    2.6346   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -3.6117   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.5858   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.9847    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787    1.3693   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2871    0.9715   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -1.8378    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8904    0.0058   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  1  0  0  0  0
  2 51  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 56  1  0  0  0  0
  6 31  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1673👍, 0💬