Molecule FYI-1008988

A

Molecule Summary:

ID: FYI-1008988
Names:
InChIKey: MRPRYSBEKDYIOM-XAHDOWKMSA-N
SMILES: COc6ccc5nc(Cl)c(C2CC(c1ccc(C)cc1)=NN2c4nc(C)c(/N=N/c3ccccc3)s4)cc5c6

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008988 Edit

Molecule Structure InChIKey: MRPRYSBEKDYIOM-XAHDOWKMSA-N

Molecule Structure SMILES String: COc6ccc5nc(Cl)c(C2CC(c1ccc(C)cc1)=NN2c4nc(C)c(/N=N/c3ccccc3)s4)cc5c6

Download SDF Download SVG Structure in 2D SDF:

FYI-1008988
FYIcenter.com

 39 44  0  0  0  0  0  0  0  0999 V2000
   12.1797    8.2165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8886    6.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6381    4.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6784    3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0558    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7647    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2662    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573    6.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5168    7.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632    8.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842    9.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    8.2726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    5.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    5.4901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6322    2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    4.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0931   10.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   11.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424   12.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110   13.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2199   14.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   12.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7617   11.1150    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  1  0  0  0  0
  6  5  2  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  7  2  0  0  0  0
 11 10  1  0  0  0  0
 11  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  2  1  0  0  0  0
 14 13  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
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 21  2  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 32 19  2  0  0  0  0
 33 16  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 39 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008988-3D
FYIcenter.com

 64 69  0  0  1  0  0  0  0  0999 V2000
    3.3819   -1.9169   -7.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -3.0940   -6.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -2.9316   -5.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.9679   -4.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -1.9080   -3.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -2.7846   -2.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -2.6747   -1.1796 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -3.5132   -0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -3.2252    1.0599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -4.5134   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545   -5.3984   -0.6676 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0572   -6.8815   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -7.4863   -1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -8.9557   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666   -9.8438   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660  -11.2251   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845  -11.7367   -1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111  -13.2169   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039  -10.8452   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   -9.4640   -1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1955   -6.6281   -1.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7208   -5.3758   -1.4065 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061   -4.2059   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2459   -3.1200   -0.8686 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0197   -2.0751   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0228   -0.7920   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050   -2.3404   -2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -1.5568   -3.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1167   -0.3541   -3.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051    0.4479   -4.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3161   -0.0129   -5.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950    0.8751   -6.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9682    2.2366   -6.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730    2.7101   -4.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8952    1.8201   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5272   -4.0156   -2.8946 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -4.6324   -2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -3.7656   -3.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761   -3.8403   -4.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -2.1608   -8.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -1.1183   -7.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.5835   -6.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -1.2593   -4.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.1480   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447   -5.1282    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.0991   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8451   -7.2737    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5045   -9.4904   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593  -11.8998   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130  -13.7809   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186  -13.5238   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747  -13.4882   -2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605  -11.2202   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156   -8.7908   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327   -0.8723    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014    0.0194   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467   -0.5233   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2488   -1.0659   -5.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2768    0.5048   -7.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4052    2.9267   -6.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238    3.7695   -4.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    2.2027   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -5.3858   -3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -4.6000   -5.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  2  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 63  1  0  0  0  0
 38 39  1  0  0  0  0
 39 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1191👍, 0💬