Molecule FYI-1002367

Home > Molecule

A

Molecule Summary:

ID: FYI-1002367
Names:
InChIKey: BRMMFCVJUTXQIG-UHFFFAOYSA-M
SMILES: O=C([O-])CCCCCNc2nc1ccccc1s2

Received at FYIcenter.com on: 2023-03-08

Molecule ID: FYI-1002367 Edit

Molecule Structure InChIKey: BRMMFCVJUTXQIG-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])CCCCCNc2nc1ccccc1s2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002367
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
   14.0152    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8959    0.0000 O   0  5  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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  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 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  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-1002367-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
    2.1277    0.8101   -1.4995 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913    1.9337    0.7034 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.8595   -0.1108   -0.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -0.8673   -0.7962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -0.9271    0.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.5494    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -1.8609   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178   -0.5301   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.9128   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664    0.7758    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.4383   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864    0.7162   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -0.2740    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2883    0.8710    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    1.4651   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346   -0.5215    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    1.2002    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7121    0.2202    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.4255    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.3050   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478   -2.7034    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -1.9925   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088   -0.6800   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865   -1.3718    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.8156    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -2.8873   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285    1.6096   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.9451    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.4645   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    2.2319   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -1.2846    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    1.7684    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456    0.0280    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 921👍, 0💬