Molecule FYI-1004145

A

Molecule Summary:

ID: FYI-1004145
Names:
InChIKey: WODJPWQPSYRUCQ-FWJOYPJLSA-N
SMILES: C=C(C)[C@H]1CCC(C)(C)C(=O)C1c2c[nH]c3ccccc23

Received at FYIcenter.com on: 2023-08-17

Molecule ID: FYI-1004145 Edit

Molecule Structure InChIKey: WODJPWQPSYRUCQ-FWJOYPJLSA-N

Molecule Structure SMILES String: C=C(C)[C@H]1CCC(C)(C)C(=O)C1c2c[nH]c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004145
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    6.2498    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 12  4  1  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  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004145-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.7633   -0.8912    2.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.7174    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.8126    2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -1.5772    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2566   -0.7084   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345   -0.5493   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971   -1.8905   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.6326   -3.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -2.6720   -2.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -2.7077   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -3.1934   -2.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -2.9312   -0.2822 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7427   -3.7201    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -3.2229    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -4.2765    0.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -5.4655    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -6.7806    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -7.8129    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -7.5372    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -6.2148   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -5.1533    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -0.9928    3.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.0898    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -2.6220    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -2.8967    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -3.7731    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -1.0023    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -1.1173    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.2926    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    0.0649   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    0.0152   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507   -1.0270   -4.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013   -1.1088   -4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -2.5748   -4.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -2.1394   -2.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -3.6611   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011   -2.8391   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -3.5566   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -2.2101    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -4.2001    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -6.9967    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -8.8458    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -8.3550   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -6.0175   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4  2  1  0  0  0  0
  4 27  1  6  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1398👍, 0💬