Molecule FYI-1003118

A

Molecule Summary:

ID: FYI-1003118
Names:
InChIKey: BOYOQILEMPLQLJ-RQZCQDPDSA-N
SMILES: Oc1ccccc1c2nnc(S)n2/N=C/c3ccc(Cl)cc3

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003118 Edit

Molecule Structure InChIKey: BOYOQILEMPLQLJ-RQZCQDPDSA-N

Molecule Structure SMILES String: Oc1ccccc1c2nnc(S)n2/N=C/c3ccc(Cl)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003118
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.6323    2.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    7.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    5.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  6  2  1  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 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  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 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003118-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.3965    1.1480    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.6821    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.5454    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -1.1123    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.4556   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.7835   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    1.3850    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.6501    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    2.9496   -0.8024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    4.1528   -0.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    4.5883    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    5.9877    1.3926 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    3.7496    1.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    3.8976    2.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    5.1019    2.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    5.4578    3.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    4.4891    4.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    4.8748    5.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    6.2191    5.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    6.6882    7.0407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    7.1909    4.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    6.8095    3.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    0.5131    3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.0850    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.0745    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.9054   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    1.2683   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    6.3816    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    5.9495    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    3.4400    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    4.1220    6.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    8.2394    4.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    7.5759    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2645👍, 0💬