Molecule FYI-1004039

Home > Molecule

A

Molecule Summary:

ID: FYI-1004039
Names:
InChIKey: XOMRENNWBCTKNI-UHFFFAOYSA-N
SMILES: c3cc(c2nnc(SCC1CCOCC1)o2)ccn3

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

Molecule ID: FYI-1004039 Edit

Molecule Structure InChIKey: XOMRENNWBCTKNI-UHFFFAOYSA-N

Molecule Structure SMILES String: c3cc(c2nnc(SCC1CCOCC1)o2)ccn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004039
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6703    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    2.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    4.2572    0.0000 C   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  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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004039-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -1.4801   -1.8850   -0.2648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    1.2583    0.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.5508   -0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -2.7817   -0.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.2601   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    2.1243    0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.0294   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    1.3552   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -0.3097    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363    1.5028   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537   -0.0687    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.1447   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -1.7484   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.9555   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.0887    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.2271    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.4211    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    0.8181    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    2.3925    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832   -0.7577   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.5231   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.1233   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    0.3621    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -1.3371    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177    2.5233   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224    0.8209   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450   -0.7882    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.1868    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922    0.3598    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.3269   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -1.2525    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.7284   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.6252    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    3.4466    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1209👍, 0💬