Molecule FYI-1009031

A

Molecule Summary:

ID: FYI-1009031
Names:
InChIKey: NGESPNCMHAASPZ-DEDYPNTBSA-N
SMILES: O=C(N/N=C/c1ccccc1)c2ccccc2NC(=O)c3ccco3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009031 Edit

Molecule Structure InChIKey: NGESPNCMHAASPZ-DEDYPNTBSA-N

Molecule Structure SMILES String: O=C(N/N=C/c1ccccc1)c2ccccc2NC(=O)c3ccco3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009031
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.9120    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 N   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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   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  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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  2  0  0  0  0
 20 15  1  0  0  0  0
 21  2  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009031-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    1.5537   -2.6622   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.3886   -2.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.9649    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.1605   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.3938    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.9165   -0.2959 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.2244    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    2.1074   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    1.7298    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    3.4765   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.1083    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    3.9816    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.6035   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.1759    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -2.5491    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -3.7243    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    0.2041    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -4.6971   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.0083    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.0892   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    0.7143    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -4.0005   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -0.4809    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -0.5783   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -0.7741   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    1.1352    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -0.4742   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    4.1627   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    3.5035    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    5.0549    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105    1.5696    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.8960    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -5.7715   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    0.2322    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    0.0533   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431    0.9277    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -4.2937   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9922   -0.6334    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1723   -0.8068   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7254   -1.1549   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1289👍, 0💬