Molecule FYI-1005577

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A

Molecule Summary:

ID: FYI-1005577
Names:
InChIKey: RDTUOSSWTIUAEM-UHFFFAOYSA-N
SMILES: Cc1cc(=O)oc2cc(N)c(C(=O)O)cc12

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005577 Edit

Molecule Structure InChIKey: RDTUOSSWTIUAEM-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(=O)oc2cc(N)c(C(=O)O)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1005577
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    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  2  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  7  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
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005577-3D
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.8937    0.0390   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -0.0207   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    1.0921   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    1.0776   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512    2.1227   -0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.1637   -0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.3504   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -2.5467   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -3.7659    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -4.9683    0.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -3.7566    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -4.9931    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -4.9974    0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -6.0925   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -2.5405    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -1.3192   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    1.0706   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.4618    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -0.4397   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    2.0814   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770   -2.5074   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -4.8097    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -5.4677    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -5.9057   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.5739    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2349👍, 0💬