Molecule FYI-1007308

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Molecule Summary:

ID: FYI-1007308
Names:
InChIKey: PKROOKHILFXCFZ-UHFFFAOYSA-N
SMILES: O=C4CN=C(NNC3c1ccccc1Oc2ccccc23)S4

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007308 Edit

Molecule Structure InChIKey: PKROOKHILFXCFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CN=C(NNC3c1ccccc1Oc2ccccc23)S4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007308
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.8828    5.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    8.5536    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  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 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007308-3D
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.4476    2.3333    2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    1.6171    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    1.9659    1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430    0.9477    0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8335   -0.0550    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -1.1846   -0.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -1.0350   -1.7644 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5953   -1.9200   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670   -3.3908   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -3.9815   -2.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103   -5.3381   -2.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -6.1265   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -5.5576   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -4.1976   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280   -3.7430   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   -2.4292   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6442   -2.0574    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209   -0.7501    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4660    0.1836   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343   -0.1898   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -1.4996   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    0.0135    1.5091 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    1.9811    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9450    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.7875   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -0.0687   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8778   -1.8017   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936   -3.3786   -3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -5.7810   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607   -7.1823   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -6.1736   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641   -2.7931    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024   -0.4626    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8316    1.2056   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8464    0.5581   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  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  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1706👍, 0💬