Molecule FYI-1005830

A

Molecule Summary:

ID: FYI-1005830
Names:
InChIKey: PGXBPNYXYTULFR-UHFFFAOYSA-N
SMILES: Cn3ccc(C(=O)NCc1ccccc1N2CCCC2)c(O)c3=O

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005830 Edit

Molecule Structure InChIKey: PGXBPNYXYTULFR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn3ccc(C(=O)NCc1ccccc1N2CCCC2)c(O)c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005830
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   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
    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
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   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
    2.4249    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
    0.0000    2.1000    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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
 21  5  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 23  2  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005830-3D
FYIcenter.com

 45 47  0     0  0  0  0  0  0999 V2000
   -0.8973    1.0471   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.1702   -1.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -1.2404    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3284    0.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.8893   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.6923    1.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -2.0867   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -1.8184    1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -3.2941   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -2.7490    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.2793    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.8603   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -0.3667    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.9810   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    1.9125   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845    0.6855    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    1.8250    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.9307   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.8175   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.2023   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    1.8044    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838   -0.3049    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898    1.7163    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    0.6785    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -1.5490   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.3985   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.3748    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -1.0066    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -4.0910   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289   -3.6991   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -2.1756    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -3.5333    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -1.2494    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.9733   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.2831   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    2.8077   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.6170    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    2.6441    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.8005    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    2.6213    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    2.4476    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013    1.6032    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    0.6094    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890   -0.1721    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -1.0006   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 45  1  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 628👍, 0💬