Molecule FYI-1003218

A

Molecule Summary:

ID: FYI-1003218
Names:
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
SMILES: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O

Received at FYIcenter.com on: 2023-05-25

Molecule ID: FYI-1003218 Edit

Molecule Structure InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N

Molecule Structure SMILES String: N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003218
FYIcenter.com

 19 19  0  0  1  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   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
    7.2747    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003218-3D
FYIcenter.com

 37 37  0     1  0  0  0  0  0999 V2000
    4.2245    3.6223   -0.6556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -3.6966   -0.2067 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3445   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.5115   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -0.0026   -0.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    0.6054    0.5810 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    0.0254    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    0.1114    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.0812    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    1.1649    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -1.1942   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    0.5978    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6325    1.1774    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -1.0984    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2056    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9578   -1.0704    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    2.1778   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -2.2226    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.3173   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -0.8941    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    0.7557    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503    0.8593    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.6080    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.9271   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -1.6111   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    1.6127   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    2.0824    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -2.0227   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.1071    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.9544    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.5223   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.7454   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -1.8202    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -2.5320    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.3206    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    1.2291    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.2503   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1666👍, 0💬