Molecule FYI-1003312

A

Molecule Summary:

ID: FYI-1003312
Names:
InChIKey: YRRPDWJMOYTJLG-UHFFFAOYSA-N
SMILES: CCc3ccc(c2ncc(c1ccc(OC)c(OC)c1OC)o2)c(OC)c3OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003312 Edit

Molecule Structure InChIKey: YRRPDWJMOYTJLG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc3ccc(c2ncc(c1ccc(OC)c(OC)c1OC)o2)c(OC)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003312
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4496    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    7.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    7.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341    6.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8798    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2854    7.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    8.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    9.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    8.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    7.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7029    2.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348    9.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    8.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 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
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003312-3D
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.3171   -0.9609   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.1243   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.3653   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018    1.9111   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    3.2797   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    4.1827   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    5.5919   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    6.5515    0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    7.6755    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    7.3669   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    8.1496   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    9.2420   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   10.0995   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029    9.9056   -3.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291   10.7654   -4.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   11.9048   -3.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    8.7924   -3.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    8.5075   -5.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.7934   -5.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    7.9273   -3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    6.8325   -3.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    6.5907   -3.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254    6.0182   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421    3.6639    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    4.3990    0.8224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    5.5898    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.2584    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.8905    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.7497    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -2.0050   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2471   -0.9377   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -0.6101   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -0.5577    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.2646   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    1.2847   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    3.6397   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    8.6452    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    9.4367   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189   10.9146   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   12.4874   -4.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8868   11.6085   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   12.5480   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    8.1466   -6.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3486    8.5747   -5.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    9.8244   -6.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    6.3899   -4.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    7.4221   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    5.6785   -3.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    5.6057    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    5.6794   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    6.4564    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.9145    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.5638    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -0.1270    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1188👍, 0💬