Molecule FYI-1004007

A

Molecule Summary:

ID: FYI-1004007
Names:
InChIKey: PYRZUHPRAUDCQC-UHFFFAOYSA-N
SMILES: CCN(CC)c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

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

Molecule ID: FYI-1004007 Edit

Molecule Structure InChIKey: PYRZUHPRAUDCQC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c4ccc(CSc3nnc(c2ccc1nccnc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004007
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497   14.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.8619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    5.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    3.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  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  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 16 12  1  0  0  0  0
 17 15  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
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 17  1  0  0  0  0
 27  9  1  0  0  0  0
 28 27  2  0  0  0  0
 28  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004007-3D
FYIcenter.com

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.1303    1.1732    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.0603    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -1.0755    0.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -1.9397    1.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.6118    3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -1.2433    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938   -0.1421    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7726   -0.2901    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -1.5604    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -1.7184    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1995   -1.8424    3.6463 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336   -1.9544    3.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5225   -2.2595    4.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8743   -2.2037    4.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464   -1.8545    3.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -1.5560    2.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5038   -1.7394    3.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392   -1.3624    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8327   -0.8039    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0409   -0.4130    1.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0737    0.1307   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9372    0.2652   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7129   -0.1200   -0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6531   -0.6508    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4200   -1.0320    1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497   -1.6945    2.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -2.6652    1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -2.5062    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    1.8933    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    1.6718    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.9238    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.2337   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.4935   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -3.0007    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.7996    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -1.7774    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -2.2425    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.5661    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    0.8666    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    0.6057    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -0.8634    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -2.6156    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4783   -2.1562    4.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6428   -1.4863    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0472    0.4571   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9781    0.6928   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5285   -0.8808    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9047   -3.6755    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -3.4042    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  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 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1480👍, 0💬