Molecule FYI-1001248

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A

Molecule Summary:

ID: FYI-1001248
SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(Br)c(=O)cc1[C@@H](NC(C)=O)CC2

Received at FYIcenter.com on: 2022-04-11

Molecule ID: FYI-1001248 Edit

Molecule Structure SMILES String: COc1cc2c(c(OC)c1OC)-c1ccc(Br)c(=O)cc1[C@@H](NC(C)=O)CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1001248
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   10.1432    9.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    9.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    8.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    8.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9433    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    4.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432    4.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1432    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8432    8.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    1.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    0.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    7.1991    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 28  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001248-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
    1.6094   -1.4834    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -1.0611   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -0.5719    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -1.3863    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.7351    3.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.8765    2.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.4552    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    2.6781    1.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    2.9335    2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.7580    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    1.5553   -0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    1.2077   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    2.0196    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.5774    3.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    0.2712    4.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -0.0192    5.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    0.6339    4.7410 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.5048    6.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.2204    7.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.0106    6.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    2.1208    5.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    1.0844    6.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6643    2.0294    8.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    2.0489    9.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    3.4393    9.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.0260    9.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451   -0.8540    6.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -1.6266    4.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.3508   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -0.9079    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -2.5479    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.4356    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9114    3.6812    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359    2.0567    2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    3.3608    3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    1.9206   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    1.3513   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    0.2084   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.4927    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -0.5241    3.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    2.1667    7.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    1.2856    6.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    2.9583    7.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    4.1605    8.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305    3.3669    9.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    3.8170   10.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.3727    7.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.1802    6.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.3857    4.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -2.1492    4.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 42  1  6  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

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2022-05-01, 2757👍, 0💬