Molecule FYI-1013595

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A

Molecule Summary:

ID: FYI-1013595
Names:
InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2025-01-15

Molecule ID: FYI-1013595 Edit

Molecule Structure InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cccc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013595
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.3622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013595-3D
FYIcenter.com

 37 37  0     0  0  0  0  0  0999 V2000
   -0.0004   -1.7068    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.3885    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -0.3591   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    0.3693    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.3618   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.3429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887    0.6206   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.2738    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.3140   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    0.4724    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.6309   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7540    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.7423   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.7566   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    2.4470   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.0834    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    1.2548    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    1.2427   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.6916    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.6879    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.1291    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -1.7503   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -0.7536   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -2.1500   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -0.1093    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    0.7733    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.3676    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.3070   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.1448   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.2504   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.0746    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.7205    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.5617    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203    2.3546   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.3558   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.5333   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.9812   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
$$$$

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2025-02-16, 887👍, 0💬