Molecule FYI-1004444

A

Molecule Summary:

ID: FYI-1004444
Names:
InChIKey: IKECGCJFWLKCJD-UHFFFAOYSA-M
SMILES: [Cl-].CN(C)c3ccc2nc1ccc(N(C)C)cc1sc2c3

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004444 Edit

Molecule Structure InChIKey: IKECGCJFWLKCJD-UHFFFAOYSA-M

Molecule Structure SMILES String: [Cl-].CN(C)c3ccc2nc1ccc(N(C)C)cc1sc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004444
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.5605    5.9360    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.8762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    5.9360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    8.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    8.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   10.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   10.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   11.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    4.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 19  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004444-3D
FYIcenter.com

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.6380    0.3510   -3.8836 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.7851   -0.8818   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -0.5029    0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -1.6266    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654    0.6792    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    0.8076    2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    1.7581    2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    2.6704    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.0932    1.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.0926    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    4.1694    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1526   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    6.3402   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7313    7.4140   -1.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217    8.3873   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    7.3115   -2.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    6.3399    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    5.0939    0.7553 C   0  0  3  0  0  3  0  0  0  0  0  0
    3.8041    4.3837   -0.0078 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    2.8426    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.7925    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -1.8803   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   -0.9143   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.1953   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -2.5111    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.3773    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -1.9029    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    0.0901    3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    1.7138    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    3.2957    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    5.0526   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    8.4820   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    8.1015   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    9.3890   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    6.6583   -2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    8.2986   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.9389   -3.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    7.1799    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.8313   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1938👍, 0💬