Molecule FYI-1016812

A

Molecule Summary:

ID: FYI-1016812
Names:
InChIKey: HDNHBCSWFYFPAN-IRXDYDNUSA-N
SMILES: COc3ccc([C@@]12C=CC(=O)C[C@@H]1N(C)CC2)cc3OC

Received at FYIcenter.com on: 2026-03-18

Molecule ID: FYI-1016812 Edit

Molecule Structure InChIKey: HDNHBCSWFYFPAN-IRXDYDNUSA-N

Molecule Structure SMILES String: COc3ccc([C@@]12C=CC(=O)C[C@@H]1N(C)CC2)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1016812
FYIcenter.com

 21 23  0  0  1  0  0  0  0  0999 V2000
    7.5851    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    4.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    3.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990    2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   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    3.5000    0.0000 C   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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
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 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016812-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
    3.8548   -2.5508    0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    0.7461    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.7478   -0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162    1.0921   -0.5869 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0635    0.5310    0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1251    0.1252   -0.8346 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2403    2.0765    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.3867   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830   -1.3321   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.1872   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -0.0521    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.6891    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.1367   -1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -1.0305    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    0.6259    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -0.5631   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.3139    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.8752   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.4367   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    2.0207    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -1.9645   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.3003   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4644    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329    2.5990   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    2.8613   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    3.0753    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -1.5368   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793   -2.0235   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    0.3834    2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    0.1979   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    1.9206   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.3351   -2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -1.3703    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.2167    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -0.9301   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.4595   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    2.8060    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    2.2212    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    2.0236    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -2.0673   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -1.9455    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -2.8207   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  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
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 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
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
$$$$

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2026-04-13, 652👍, 0💬