Molecule FYI-1005602

A

Molecule Summary:

ID: FYI-1005602
Names:
InChIKey: QHVDCYMDKSTXFX-DHDCSXOGSA-N
SMILES: CC(=O)Oc1ccc(CC/C(C)=N\\NC(N)=S)cc1

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005602 Edit

Molecule Structure InChIKey: QHVDCYMDKSTXFX-DHDCSXOGSA-N

Molecule Structure SMILES String: CC(=O)Oc1ccc(CC/C(C)=N\NC(N)=S)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005602
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  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
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005602-3D
FYIcenter.com

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.0136    0.1805   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.2765    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.3951    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    0.8032    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.7868    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    0.3395   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    0.3950   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.9473    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.0347    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4161    1.1468   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    2.3703   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723    3.4576   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    2.5547   -2.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831    1.6149   -3.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589    1.7431   -4.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7183    2.8486   -4.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1123    0.6105   -4.8390 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140    1.4327    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    1.3599    2.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.6068   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.0667   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.4008    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.0625   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    0.0168   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129    0.1274    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.8822    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    0.2510   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5009    1.1434   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068    3.3134    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    3.5090   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961    4.4177   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329    0.7926   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0817    3.4997   -4.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1031    3.0341   -5.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.8913    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.7602    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2647👍, 0💬