Molecule FYI-1004120

A

Molecule Summary:

ID: FYI-1004120
Names:
InChIKey: DREIJXJRTLTGJC-JQCLMNFQSA-N
SMILES: NC(=O)c2cnc1[nH]ccc1c2NC3[C@H]5CC4C[C@@H]3CC(O)(C4)C5

Received at FYIcenter.com on: 2023-08-14

Molecule ID: FYI-1004120 Edit

Molecule Structure InChIKey: DREIJXJRTLTGJC-JQCLMNFQSA-N

Molecule Structure SMILES String: NC(=O)c2cnc1[nH]ccc1c2NC3[C@H]5CC4C[C@@H]3CC(O)(C4)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004120
FYIcenter.com

 24 28  0  0  1  0  0  0  0  0999 V2000
    6.4236    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    4.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    3.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    0.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    5.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    5.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9217    4.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  1  0  0  0  0
 22  1  1  0  0  0  0
 23 22  1  0  0  0  0
 23  4  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004120-3D
FYIcenter.com

 46 50  0     1  0  0  0  0  0999 V2000
   -4.7838    1.6391   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -3.0184   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -0.1451    0.8462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -0.1938   -0.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    2.1748   -0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -3.3722    1.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.0883   -0.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9789    0.8523    1.3016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7076    0.9035   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.2900    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.6235    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    0.7108   -1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    1.6539    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -1.4662   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -0.5267    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.4757   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -0.1529    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    1.0262    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.3387   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    0.9229   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    2.3945    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.2978   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -2.6128   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    3.0769    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0917   -3.0599    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689   -4.2699    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
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  2 23  2  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  2  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 43  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  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 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 1902👍, 0💬