Molecule FYI-1004660

A

Molecule Summary:

ID: FYI-1004660
Names:
InChIKey: PYVPNCBIRDZBIZ-UHFFFAOYSA-N
SMILES: CC3CCN(Cc2csc(NC(=O)c1nc(Cl)ccc1Cl)n2)CC3

Received at FYIcenter.com on: 2023-09-20

Molecule ID: FYI-1004660 Edit

Molecule Structure InChIKey: PYVPNCBIRDZBIZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC3CCN(Cc2csc(NC(=O)c1nc(Cl)ccc1Cl)n2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004660
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.9480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3786    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4168    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9863    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.1835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.5912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1912    0.0000 Cl  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  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  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  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004660-3D
FYIcenter.com

 42 44  0     0  0  0  0  0  0999 V2000
   -2.9844   -3.0848   -0.2883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7171    1.7949    0.2019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    2.4609   -1.5186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.7864    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.5906    0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    0.9174    0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    0.7932   -0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    0.6095    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.4735    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.6929   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    0.0236    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -0.8321    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    0.8272    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -2.2576   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.4043    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    1.6400    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    2.5262   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    1.2680   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.1821    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -0.4686    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -1.7384   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -1.9128   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.4012    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2702   -0.8278   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948   -1.8388    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983   -2.7497   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -1.4509   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    0.3901   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280    0.1934    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.0009   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -1.1748    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    0.5704    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    1.8895    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590   -1.9356   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743   -3.3291   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1222   -2.1170   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.3981    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    0.9689    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.1884   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.2111   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -2.8873   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321   -0.9537   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2518👍, 0💬