Molecule FYI-1013140

A

Molecule Summary:

ID: FYI-1013140
Names:
InChIKey: LJIAXXYYFUNUEY-UHFFFAOYSA-N
SMILES: CCOc3ccc2nc(S(=N)Cc1cccc(C(F)(F)F)c1)sc2c3

Received at FYIcenter.com on: 2024-11-15

Molecule ID: FYI-1013140 Edit

Molecule Structure InChIKey: LJIAXXYYFUNUEY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc3ccc2nc(S(=N)Cc1cccc(C(F)(F)F)c1)sc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013140
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8499    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.8497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2166    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013140-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9031   -0.7380    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059   -0.8879    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714   -1.1582   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.3004   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -1.2249    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -1.3754    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -1.6072   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -1.7538   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292   -2.0042   -2.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638   -2.3010   -3.2955 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.9807   -3.6940   -3.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   -1.4209   -4.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5878   -1.4357   -5.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4916   -0.3847   -5.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7931   -0.4702   -5.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081   -1.6141   -6.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229   -2.6836   -6.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7601   -3.9517   -7.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0839   -3.9471   -7.7538 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5921   -5.0722   -6.6528 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915   -4.1827   -8.5752 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -2.5730   -6.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -1.9905   -3.6798 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -1.6915   -2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.5407   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.5258    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617   -1.6522   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.0749   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.7185    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.0460    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -1.0511    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -1.3205    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1161   -4.3573   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9121   -0.3838   -4.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4771   -1.8553   -5.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1914    0.4815   -4.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4938    0.3390   -5.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2366   -1.6824   -6.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3186   -3.4106   -6.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -1.6104   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  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
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1373👍, 0💬