Molecule FYI-1017581

A

Molecule Summary:

ID: FYI-1017581
Names:
InChIKey: ACFMBDNLGVLWCB-OXJNMPFZSA-N
SMILES: CCOc4ccc(N1C(=O)N[C@H]3C[C@@]1(C)Oc2c(OC)cc(Br)cc23)cc4

Received at FYIcenter.com on: 2026-09-06

Molecule ID: FYI-1017581 Edit

Molecule Structure InChIKey: ACFMBDNLGVLWCB-OXJNMPFZSA-N

Molecule Structure SMILES String: CCOc4ccc(N1C(=O)N[C@H]3C[C@@]1(C)Oc2c(OC)cc(Br)cc23)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1017581
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
   11.8609    8.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6748    7.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886    8.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    7.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    8.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    7.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    5.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    5.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    3.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1139    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    2.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    0.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    7.9891    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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 10  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 13 19  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1017581-3D
FYIcenter.com

 48 51  0     1  0  0  0  0  0999 V2000
    6.7120   -0.8468    1.1452 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -0.5438   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    3.1630    1.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -2.9786   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -0.6518    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.3966   -0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.7941    0.5672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    0.7447   -1.2188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5631    1.7271   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    1.8761   -0.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9936    0.5915   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.4631   -2.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.5920   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    2.5171    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.8786    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    0.5240    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -1.8324   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -0.7262    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -1.8943    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897    1.6978   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.4550    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    1.1836    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.9693    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.1500    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -3.6127    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -2.0399    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2097   -2.2643   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    2.6819   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.3378   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.5786   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    3.5458    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.3135   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3149   -2.0033    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -4.4937    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1870   -3.9348    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238   -2.3922   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9147   -1.9275    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234   -1.6850   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3932   -3.3224   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  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
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

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2026-10-24, 277👍, 0💬