Molecule FYI-1010232

A

Molecule Summary:

ID: FYI-1010232
Names:
InChIKey: LSVHDCNMMNGTIR-UHFFFAOYSA-N
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)C5CCc4nc(c3ccc(Cl)cc3)sc4C5

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010232 Edit

Molecule Structure InChIKey: LSVHDCNMMNGTIR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2nc(c1ccc[nH]1)cs2)C5CCc4nc(c3ccc(Cl)cc3)sc4C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010232
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.4612   11.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   11.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   11.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   10.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   11.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   11.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    9.1732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9959    6.1288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576    4.9962    0.0000 N   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  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
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
 13  4  1  0  0  0  0
 14  2  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  2  0  0  0  0
 19 18  1  0  0  0  0
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 29 21  2  0  0  0  0
 29 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010232-3D
FYIcenter.com

 46 50  0  0  1  0  0  0  0  0999 V2000
    2.9325    0.8832   -0.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    1.1029    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    1.9386    1.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987    2.6231    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    2.5129   -0.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    3.4541   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    3.5520   -2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    4.4775   -2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.1438   -3.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    3.0230   -4.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088    2.6839   -3.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    4.2705    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711    3.7983    1.5444 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.4066    1.5222 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6403    1.4160    2.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1565    1.1229    2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -0.3458    2.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -0.9419    3.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423   -2.2348    3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -3.1489    4.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -4.2254    5.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419   -5.0400    6.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -4.7842    7.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -5.7811    8.4593 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2974   -3.7187    6.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336   -2.9021    5.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -2.7907    2.3308 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -1.1878    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.6585    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    2.1426    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    5.3067   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    4.6617   -4.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    2.4412   -5.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    1.9017   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    5.0744    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -0.1454    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.3474    3.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    2.4553    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030    1.6708    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    1.4575    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -4.4318    4.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -5.8607    6.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578   -3.5102    7.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6920   -2.0596    5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.4463    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624   -0.2022   -0.0145 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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 1083👍, 0💬