Molecule FYI-1002363

A

Molecule Summary:

ID: FYI-1002363
Names:
InChIKey: JDPWNASQOQPMTC-UHFFFAOYSA-N
SMILES: Cc3cc(Nc1cc(C)[nH]n1)nc(N2CCNC(C(=O)O)C2)n3

Received at FYIcenter.com on: 2023-03-07

Molecule ID: FYI-1002363 Edit

Molecule Structure InChIKey: JDPWNASQOQPMTC-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc(Nc1cc(C)[nH]n1)nc(N2CCNC(C(=O)O)C2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002363
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    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  2  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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  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
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002363-3D
FYIcenter.com

 42 44  0  0  1  0  0  0  0  0999 V2000
   -2.4514    0.0784    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    0.0123    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -1.1976   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1525   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -2.3689   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -2.5178    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -1.8056    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -2.2238    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -1.8149    2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -3.1518    0.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -3.3829   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    0.0138   -0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    1.1560    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.3446   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    3.5111    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    4.7765   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    4.9198   -0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    3.6431   -0.9543 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1006    3.7833   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.8774   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    5.0879   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    2.3569   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    1.1834    0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0755   -1.0669    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.0761    3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -1.3606    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -2.6730    3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -3.6668    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    3.5667    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    3.4861    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    5.6615    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    4.7697   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    4.9705    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    3.5839   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    5.6207   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    2.3321    0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    1.4909   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 1894👍, 0💬