Molecule FYI-1003472

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A

Molecule Summary:

ID: FYI-1003472
Names:
InChIKey: UHDGCWIWMRVCDJ-UHFFFAOYSA-N
SMILES: Nc2ccn(C1OC(CO)C(O)C1O)c(=O)n2

Received at FYIcenter.com on: 2023-06-21

Molecule ID: FYI-1003472 Edit

Molecule Structure InChIKey: UHDGCWIWMRVCDJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccn(C1OC(CO)C(O)C1O)c(=O)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003472
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.4718    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    3.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    7.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    5.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949    8.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    6.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  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  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003472-3D
FYIcenter.com

 30 31  0     1  0  0  0  0  0999 V2000
   -1.3331   -0.7467   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    2.6632    0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    1.1254    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -2.5660   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.8180   -1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.0490   -0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    0.3906   -0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.0767    0.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.2824    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5653    0.8854    0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4994    0.4199   -0.6152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4570   -0.6013    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6990   -1.1822   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.0847    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.8062   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -1.5017    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194   -0.6808    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    1.0871    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    1.4190   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    0.9353   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.1670    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.7098   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -1.0591    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358    2.8480   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    2.0780    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.6393    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -2.9114   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -2.3810    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -0.5470    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -1.9036    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

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2023-07-08, 2255👍, 0💬