Molecule FYI-1006741

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A

Molecule Summary:

ID: FYI-1006741
Names:
InChIKey: HLVVITIHAZBPKB-NSHDSACASA-N
SMILES: Nc2c1c(CCC[C@@H]1O)nc3ccccc23

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006741 Edit

Molecule Structure InChIKey: HLVVITIHAZBPKB-NSHDSACASA-N

Molecule Structure SMILES String: Nc2c1c(CCC[C@@H]1O)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006741
FYIcenter.com

 16 18  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  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
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  3  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006741-3D
FYIcenter.com

 30 32  0     1  0  0  0  0  0999 V2000
   -2.6633   -1.5867    1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    1.6456    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -2.5285   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0073   -0.2222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5332   -0.0356   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    1.2509    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.3445   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    1.9555   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    1.0363   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.1149   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685   -0.5091   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.8933    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -1.2656   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.4983    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.6361    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.7484    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -1.8065   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -0.5000   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    0.2090   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    1.0251    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    1.9190    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    2.7776    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    2.3962   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.9785    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -2.3479   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976   -2.9783   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -3.1239   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.5817    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -1.2227    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    1.2489    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1813👍, 0💬