Molecule FYI-1002439

A

Molecule Summary:

ID: FYI-1002439
Names:
InChIKey: BRSRZECZCLSEPL-UHFFFAOYSA-N
SMILES: O=C(Nc2ccc(Oc1ccc(Cl)cc1)cc2)c3ccoc3

Received at FYIcenter.com on: 2023-03-23

Molecule ID: FYI-1002439 Edit

Molecule Structure InChIKey: BRSRZECZCLSEPL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2ccc(Oc1ccc(Cl)cc1)cc2)c3ccoc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002439
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   14.3403    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    1.6834    0.0000 C   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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 20  7  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002439-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.0400   -0.2136    0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.1109    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.0601   -0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.3242   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    2.5993    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.8362    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    4.8533   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    6.1087   -0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    6.6525    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    6.4751    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    7.0395    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    7.8324    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    8.5348    3.6382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    8.0657    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    7.4728    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    4.5951   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.3390   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -1.2979    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -2.6331    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687   -3.4476    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.7116   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.4130   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943    0.9883   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838    1.8721    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    3.9804    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    5.8821    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    6.8565    3.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    8.7023    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    7.6476   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    5.3704   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    3.1679   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.9387    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -4.5116    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -0.7118   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-05, 2024👍, 0💬