Molecule FYI-1004010

Home > Molecule

A

Molecule Summary:

ID: FYI-1004010
Names:
InChIKey: JAVNYTDQVZVJHU-UHFFFAOYSA-N
SMILES: OCCSc3nnc(c2ccc1nccnc1c2)o3

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

Molecule ID: FYI-1004010 Edit

Molecule Structure InChIKey: JAVNYTDQVZVJHU-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCSc3nnc(c2ccc1nccnc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004010
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.8967    7.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    8.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    8.6319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    8.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    7.4609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    6.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.8369    0.0000 C   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  1  0  0  0  0
  6  5  2  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
  9  5  1  0  0  0  0
 10  8  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004010-3D
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2016    3.7002   -1.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    3.8614   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    2.5045   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    1.5588   -1.6308 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    2.6132   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    3.4419   -1.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105    4.1162   -2.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    3.6489   -3.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    4.0246   -4.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164    3.4459   -6.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    3.8636   -7.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349    4.8552   -7.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    5.2498   -8.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513    6.2269   -8.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977    6.7875   -7.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253    6.4013   -6.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    5.4372   -6.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    5.0089   -4.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    2.6871   -3.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    4.5894   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    4.3720    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    4.5119   -1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    1.8890    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    2.6316    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6745   -6.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    3.4132   -8.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    6.5512   -9.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    7.5688   -7.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9941    5.4718   -3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1669👍, 0💬