Molecule FYI-1013530

A

Molecule Summary:

ID: FYI-1013530
Names:
InChIKey: VMQNZQXQPJUJPQ-UHFFFAOYSA-N
SMILES: COc4ccc(c3nc2sc(Cc1ccc(Cl)cc1)nn2c3C=O)cc4

Received at FYIcenter.com on: 2024-12-30

Molecule ID: FYI-1013530 Edit

Molecule Structure InChIKey: VMQNZQXQPJUJPQ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4ccc(c3nc2sc(Cc1ccc(Cl)cc1)nn2c3C=O)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013530
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.6435    4.2543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4311    4.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4311    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7938    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    6.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    4.9620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    3.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    6.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   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
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    4.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187    4.2543    0.0000 C   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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  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  2  0  0  0  0
 17 13  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 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 26 25  2  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013530-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -7.0290   -2.8347    1.2457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    2.3607    0.9482 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -0.7640    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.1434   -2.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    0.7553   -0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.6963   -1.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    1.5185    0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    0.6286    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    0.1413   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.5513    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.5004   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    1.7462   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.2701    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    0.6017   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    1.2528    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -1.0603    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.7847   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.5886   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    0.7294    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537    0.9050    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   -1.4081    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -0.4255    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -1.6507   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   -0.3326    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625   -1.5227    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -2.1424    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    1.8678   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    2.6891   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.2945   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.8402    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -1.1927   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -0.7006   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    1.6503    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    1.6747    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -2.4591    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -2.5720   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -0.2191    2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -2.4971    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015   -2.7614   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221   -2.2308    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

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