Molecule FYI-1006085

A

Molecule Summary:

ID: FYI-1006085
Names:
InChIKey: LHKKLKGXZWNSJD-ZQXFGJFASA-N
SMILES: CN1C2CCC1CC(C2)OC(=O)C(CC3=CC=CC=C3)O.Cl

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006085 Edit

Molecule Structure InChIKey: LHKKLKGXZWNSJD-ZQXFGJFASA-N

Molecule Structure SMILES String: CN1C2CCC1CC(C2)OC(=O)C(CC3=CC=CC=C3)O.Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1006085
FYIcenter.com

 46 47  0     1  0  0  0  0  0999 V2000
    4.4651    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    7.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    5.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    6.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2006   10.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784    8.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9372    9.1147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0774    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    7.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    8.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    7.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   10.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    6.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4017    5.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    5.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    7.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    9.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    7.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    7.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9302    8.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5311    9.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    6.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741    6.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    9.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    8.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    8.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   11.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   11.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637   10.6534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    5.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    4.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    5.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    7.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    3.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    6.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    2.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    5.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
 15  4  1  1  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006085-3D
FYIcenter.com

 46 47  0  0  1  0  0  0  0  0999 V2000
    4.5898   -3.4768    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -2.6226    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -2.3208    0.0844 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3178   -3.2965   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -3.7161   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -2.7698   -1.1952 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7705   -1.2815   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634   -0.2596   -0.7249 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9368   -0.8658   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -0.2187    0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    0.7946    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.5544    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763    0.8641    2.8127 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8761    0.0556    3.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.2007    4.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.2693    5.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256   -0.1397    7.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355    0.4666    7.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    0.9343    6.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    0.8022    5.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    2.2090    3.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015   -1.5086    2.5454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6561   -3.0255    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -4.5247    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -3.4474    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711   -2.3375    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323   -4.1717   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0609   -2.8352   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999   -4.6946   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -3.9698   -2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -3.2925   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -0.9803   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -1.2068   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    0.7576   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -0.2266    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -0.8560   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.4800    3.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147    0.4297    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -1.0218    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -0.7435    5.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -0.4977    7.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1972    0.5741    8.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    1.4022    7.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    1.1758    4.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    2.5576    2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   -2.1978    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  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 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 288👍, 0💬