Molecule FYI-1005146

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Molecule Summary:

ID: FYI-1005146
Names:
InChIKey: CRHQXZXTXLDMQX-UHFFFAOYSA-O
SMILES: Nc3nc2NC(SCc1ccccc1)N[n+]2c4NCNc34

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005146 Edit

Molecule Structure InChIKey: CRHQXZXTXLDMQX-UHFFFAOYSA-O

Molecule Structure SMILES String: Nc3nc2NC(SCc1ccccc1)N[n+]2c4NCNc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005146
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    0.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.8202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5111    2.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    4.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    4.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8627    5.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    6.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    5.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    3.5482    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 14  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 16 18  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005146-3D
FYIcenter.com

 37 40  0  0  1  0  0  0  0  0999 V2000
    1.0453   -0.1409   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.1013   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.2702   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -1.2205   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -2.3065   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -1.7931   -0.1142 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6539   -2.1711   -1.5726 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2615   -1.5290   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2883   -1.5960   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297   -0.5370   -3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -0.5958   -4.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039   -1.7170   -4.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610   -2.7832   -3.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1062   -2.7255   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148   -0.3226    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.0804    0.1221 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5187    1.1036    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    2.4580    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073    3.3147    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    2.3872    0.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    1.0986    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.0803   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    0.6022    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048   -3.1707    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0651   -2.2883    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062   -2.1016   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1681   -0.4856   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.3411   -2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4869    0.2307   -4.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486   -1.7629   -4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918   -3.6628   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -3.5718   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    0.0654   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    2.6611   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    3.7715   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    4.0887    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    2.6372   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2023-11-02, 2348👍, 0💬