Molecule FYI-1005736

A

Molecule Summary:

ID: FYI-1005736
Names:
InChIKey: NHJIGOBHFARUPD-JLVJUDLZSA-N
SMILES: CN1C2CC(CC1C(C2)O)OC(=O)CC3=CC=CC=C3

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005736 Edit

Molecule Structure InChIKey: NHJIGOBHFARUPD-JLVJUDLZSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C(C2)O)OC(=O)CC3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005736
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
   11.0662   -2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895    1.2287    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1673   -0.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4261    0.2461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5662   -1.2287    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8250   -0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   -1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -1.0263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1895    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473   -1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6461    1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -1.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4190   -0.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0200    0.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -2.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -2.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785    0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   -1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    2.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795    2.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    1.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862   -2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -1.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    1.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005736-3D
FYIcenter.com

 41 43  0     1  0  0  0  0  0999 V2000
    5.1113   -1.8019   -0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.2549    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.3983   -0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    0.9197    0.4413 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.7036   -0.4925    0.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2069    1.0657   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8033   -1.2638   -0.5192 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5281   -0.2169   -1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -0.5291    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    1.1643   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.0554    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3600    1.2515    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.0348    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.4132    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.1688    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    1.1741   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -1.0629    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4512    0.9476   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -1.2895   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906   -0.2842   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064   -0.8493    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.9650   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -2.0997   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.5184   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -0.0719   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    0.0921    2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.5459    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    2.0768    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    1.2802   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -0.8889   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    1.0962    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4732    2.3133    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.6738   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -2.2335   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -0.1646    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    1.4738    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    2.1373   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -1.8547    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046    1.7301   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -2.2488    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0420   -0.4608   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 356👍, 0💬