Molecule FYI-1011376

A

Molecule Summary:

ID: FYI-1011376
Names:
InChIKey: RDVRHCHDZZCQOT-VIFPVBQESA-O
SMILES: CCc1c(C)[nH+]c(C)nc1NC[C@H]([NH3+])C(=O)[O-]

Received at FYIcenter.com on: 2024-08-06

Molecule ID: FYI-1011376 Edit

Molecule Structure InChIKey: RDVRHCHDZZCQOT-VIFPVBQESA-O

Molecule Structure SMILES String: CCc1c(C)[nH+]c(C)nc1NC[C@H]([NH3+])C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1011376
FYIcenter.com

 17 17  0  0  1  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  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 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  6  0  0  0
 16  6  1  0  0  0  0
 17  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011376-3D
FYIcenter.com

 36 36  0  0  1  0  0  0  0  0999 V2000
    0.5839    4.1198   -6.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    3.4160   -6.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    4.1866   -5.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    5.1681   -5.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    5.6249   -7.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    5.7450   -4.9680 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7373    5.4408   -3.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    6.0055   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    4.6014   -3.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    3.9852   -3.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    3.0517   -3.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.2391   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    2.1391   -1.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2387    2.0229   -1.6872 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9665    2.5050    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.5372    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    2.7203    1.1095 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0369    3.6732   -7.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    5.1879   -6.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    4.0193   -5.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851    3.2504   -7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    2.4062   -5.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    5.3279   -7.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    5.2329   -7.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    6.7190   -7.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    6.4103   -5.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    6.6774   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292    5.1906   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    6.5630   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    2.1293   -3.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    4.2179   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    3.2399   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    1.1535   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    2.9153   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.3915   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    1.7408   -2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 13 33  1  6  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1368👍, 0💬