Molecule FYI-1003939

Home > Molecule

A

Molecule Summary:

ID: FYI-1003939
Names:
InChIKey: LPYXADUZSWBHCT-UHFFFAOYSA-N
SMILES: c3ccc(c2ccc1[nH]ccc1c2)cc3

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003939 Edit

Molecule Structure InChIKey: LPYXADUZSWBHCT-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc(c2ccc1[nH]ccc1c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003939
FYIcenter.com

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1025    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003939-3D
FYIcenter.com

 26 28  0     0  0  0  0  0  0999 V2000
    3.8901    0.5325    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.6814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.6233    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212    0.2422   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.8745   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563    0.0519   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.7490    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.5328    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.5567   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.7809   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468   -0.0401    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -0.0389   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -0.2232    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -0.2219   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214   -0.3140    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.8832   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    2.7542    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.3986    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.6379   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    1.3218    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -1.0465   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    0.0287    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    0.0309   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -0.2950    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.2927   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981   -0.4564    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2870👍, 0💬