Molecule FYI-1003231

A

Molecule Summary:

ID: FYI-1003231
Names:
InChIKey: WZCYQAJOCBOUCB-VOTSOKGWSA-N
SMILES: CC(O)(CNC(=O)/C=C/c1ccnc2ccccc12)c3ccsc3

Received at FYIcenter.com on: 2023-05-25

Molecule ID: FYI-1003231 Edit

Molecule Structure InChIKey: WZCYQAJOCBOUCB-VOTSOKGWSA-N

Molecule Structure SMILES String: CC(O)(CNC(=O)/C=C/c1ccnc2ccccc12)c3ccsc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003231
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.3710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  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 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  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-1003231-3D
FYIcenter.com

 42 44  0     1  0  0  0  0  0999 V2000
    4.9801   -2.8732    0.0912 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1855    1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    2.1331    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.9277   -0.7550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.1386    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    1.1073    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2128    1.6764   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.3315   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    2.0028    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.7207   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085   -1.4043    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.2249    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -2.0758   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    0.0845    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -0.4130    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.2965   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.4308    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847   -0.8260   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    1.4482   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.7650    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -0.3313   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    1.9156   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -2.5783    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261    1.0245   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    1.6702   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    2.7136   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372    3.0156    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    2.0759   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.6213    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.1483   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807   -0.0491   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.4131    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    0.9764    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -2.6359   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -0.4819   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    1.2230    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    2.1725   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -2.1905    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766   -1.0088   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    2.9698   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -3.6435    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3090    1.3805   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 406👍, 0💬