Molecule FYI-1011081

A

Molecule Summary:

ID: FYI-1011081
Names:
InChIKey: SVFPWNLJNDJPTA-UHFFFAOYSA-N
SMILES: O=C(O)c4ccc3NC(=O)C2(NN=C(c1cccnc1)S2)c3c4

Received at FYIcenter.com on: 2024-07-26

Molecule ID: FYI-1011081 Edit

Molecule Structure InChIKey: SVFPWNLJNDJPTA-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c4ccc3NC(=O)C2(NN=C(c1cccnc1)S2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011081
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    7.9897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9897    2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    3.6019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    2.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    4.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    4.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    4.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    6.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    6.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    3.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6030    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    4.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011081-3D
FYIcenter.com

 33 36  0     1  0  0  0  0  0999 V2000
   -0.8700    0.1502    1.0118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    3.1950    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -3.1740   -0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -2.3844    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.6292   -1.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    2.7222    0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    0.3234   -1.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -0.8566   -0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.8872   -0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6991    0.4668   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    1.5869    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.4102    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -0.7805   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    0.0107   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.5174    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.8784    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.2607    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -0.4072   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -2.1751   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -0.7333    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -0.4839   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -1.1205    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -1.1660    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.3201   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    3.6521    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.6370   -0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.3974    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1811    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -0.7041    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -0.2440   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015   -1.3794    2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0616   -1.4622    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -4.0440   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  2  0  0  0  0
  8 21  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1310👍, 0💬