Molecule FYI-1007408

A

Molecule Summary:

ID: FYI-1007408
Names:
InChIKey: MSMCVQQBMPKMMT-UHFFFAOYSA-O
SMILES: C[n+]1c(N)cccc1N.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O

Received at FYIcenter.com on: 2024-02-20

Molecule ID: FYI-1007408 Edit

Molecule Structure InChIKey: MSMCVQQBMPKMMT-UHFFFAOYSA-O

Molecule Structure SMILES String: C[n+]1c(N)cccc1N.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007408
FYIcenter.com

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.4458    2.4343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582    4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6582    5.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4458    6.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    5.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582    7.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2333    4.5343    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0209    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  2  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007408-3D
FYIcenter.com

 43 43  0  0  0  0  0  0  0  0999 V2000
    1.3143   -1.0334    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -1.2441   -0.0165 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.2421   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.4051   -1.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -0.0809   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -1.0395    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -2.2224    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -2.3419    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -3.5562    0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    2.5867   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    2.4965   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.8880    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    2.8291    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    2.5054    2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    2.8215    3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    2.3654    4.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    1.2368    4.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    3.2404    5.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1369    3.4274    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    3.9491    3.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    4.9929    3.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    3.2249    4.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    3.6379    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    3.3790    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    3.5479   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.8425   -2.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    4.3744   -1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.0045    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -1.6495    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.2697   -0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.3384   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    1.3084   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    0.7554   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -0.9258    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -3.0568    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -4.3067    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -3.5571    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    2.3370    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.9682    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    4.1586    5.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    2.3685    4.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791    3.9947    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    5.0590   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 1031👍, 0💬