Molecule FYI-1000430

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Molecule Summary:

ID: FYI-1000430
SMILES: Clc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Received at FYIcenter.com on: 2021-06-24

Molecule ID: FYI-1000430 Edit

Molecule Structure SMILES String: Clc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000430
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.8176    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    6.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.2261    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  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
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000430-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
   -2.1325   -0.1889   -0.3197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.0998   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -1.2707   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.2016   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    0.0398    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    1.2100   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    1.1418   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    0.1126    0.1192 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5124    0.8599   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.8300   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    1.7726    0.9844 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.9022    1.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    2.7618   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    3.6549   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    3.7393    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9995    4.5184   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    4.4837   -2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    3.6044   -3.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    2.7762   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    1.9168   -3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.8023   -4.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    1.0476   -5.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    2.6425   -5.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339    3.4931   -4.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420    4.3115   -5.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.2392   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -2.1253   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    2.1858    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    2.0577   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.8927    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.4021   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170    0.1725   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755    0.3380    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    3.0557    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6052    5.2124   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    5.1554   -2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    2.5131   -6.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    4.1073   -6.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565    4.0776   -4.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    5.3793   -5.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-04, 1713👍, 0💬