Molecule FYI-1003984

A

Molecule Summary:

ID: FYI-1003984
Names:
InChIKey: BYFRJMPQZYFAHP-UHFFFAOYSA-N
SMILES: Cc4ccc3cc(c2nnc(SCc1ccccc1)o2)ccc3n4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003984 Edit

Molecule Structure InChIKey: BYFRJMPQZYFAHP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc3cc(c2nnc(SCc1ccccc1)o2)ccc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003984
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
   15.8091    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4168    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8472    2.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 S   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    7.3412    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    0.2740    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  2  0  0  0  0
 22  4  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003984-3D
FYIcenter.com

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2289   -1.4255    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.8005    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    0.1950    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    0.7314    1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2634    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.7687    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.2889   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.8324   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    1.7107    0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    1.8622    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    1.0792   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637    0.9004   -1.1904 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    0.6100   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    0.4996   -3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -0.7345   -3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.8374   -4.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561    0.2908   -5.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    1.5256   -5.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475    1.6317   -4.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.3942   -0.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7096   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -1.2113   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.7466   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -1.2660   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -0.9577    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -2.4898    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402   -1.3180   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.5515    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    1.5109    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.5452    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    1.4265   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -0.3112   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -1.6255   -3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2084   -1.7998   -4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729    0.2081   -5.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    2.4080   -5.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804    2.6084   -4.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.1232   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.9944   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  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 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2652👍, 0💬