Molecule FYI-1008559

Home > Molecule

A

Molecule Summary:

ID: FYI-1008559
Names:
InChIKey: RJDDKGUDVDNOON-UHFFFAOYSA-N
SMILES: CCOc1cc(NCC(C)S(C)=O)ncn1

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008559 Edit

Molecule Structure InChIKey: RJDDKGUDVDNOON-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc1cc(NCC(C)S(C)=O)ncn1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008559
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   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    1.4000    0.0000 N   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
    2.4249    1.4000    0.0000 C   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    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008559-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
    3.9601   -0.2316    0.8165 S   0  0  1  0  0  0  0  0  0  0  0  0
    5.4274   -0.0756    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -1.0206   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.6372   -0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    2.0426    0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026    1.1784    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.5536   -0.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6831   -0.6147   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    0.4808   -1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.8315   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.8976    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.2402   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -0.0064   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    2.1447    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.7224    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159   -1.9525   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.5302   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -0.8604   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.4274   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.5061   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.3220   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    0.4077   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    1.4335   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -1.9925    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -2.6499    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -2.0570    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -1.2181   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467    3.1068    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.4354    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206    0.0949   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -2.2689   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.7908    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5745   -1.7583   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1363👍, 0💬