Molecule FYI-1007102

A

Molecule Summary:

ID: FYI-1007102
Names:
InChIKey: YMSJOTGIXPFJEE-LJQANCHMSA-N
SMILES: O=C(NCCS)[C@H]2CC1(CC1)CN2C(=O)c4cccc(Oc3ccccc3)c4

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007102 Edit

Molecule Structure InChIKey: YMSJOTGIXPFJEE-LJQANCHMSA-N

Molecule Structure SMILES String: O=C(NCCS)[C@H]2CC1(CC1)CN2C(=O)c4cccc(Oc3ccccc3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007102
FYIcenter.com

 28 31  0  0  1  0  0  0  0  0999 V2000
    4.7076    2.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0617    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0234    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902    5.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    7.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    8.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    9.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   10.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   11.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   13.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   13.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   11.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    9.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    9.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    4.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    6.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554    5.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    6.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  5  4  1  0  0  0  0
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 22 10  1  0  0  0  0
 23  9  2  0  0  0  0
 24  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007102-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    1.6723    0.2092   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    0.0241   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.2255    0.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -2.3271   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -3.0557   -1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -3.8937   -0.5530 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.0902    0.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7308    2.4188   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    3.5021    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    4.8001    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884    4.7888    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    2.8713    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    1.5101    1.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.6335    2.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -0.5614    2.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    1.1490    4.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.8685    5.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.3401    6.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    2.0279    7.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.3084    6.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.9719    6.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    1.7612    8.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4278    0.8453    5.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -1.2609    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.9295   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4994   -2.3643   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -3.8176   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3419    0.2471    4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3 29  1  0  0  0  0
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  4 30  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  1  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

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2024-02-11, 210👍, 0💬