Molecule FYI-1003431

Home > Molecule

A

Molecule Summary:

ID: FYI-1003431
Names:
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
SMILES: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O

Received at FYIcenter.com on: 2023-06-17

Molecule ID: FYI-1003431 Edit

Molecule Structure InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003431
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    3.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  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
 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  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003431-3D
FYIcenter.com

 32 33  0     1  0  0  0  0  0999 V2000
    4.1412    1.4758   -0.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.1479   -1.5845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4546    2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.7039    1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.9638   -0.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629    1.3852   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    1.3116    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9944    0.4260    0.0498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4468    0.4544   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    0.7207    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    2.0675    1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.5254   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    0.0535    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    0.5232   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -1.2009   -1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.9143   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -1.7710    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -3.1439    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    1.1790   -1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    2.4128   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.6592    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    2.8305    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    2.0994    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -1.3441   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -0.7606   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.2758    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -1.9573   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8122   -1.4512   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -3.8223    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -3.0926    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -3.5370   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    1.5434   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 417👍, 0💬