Molecule FYI-1006494

A

Molecule Summary:

ID: FYI-1006494
Names:
InChIKey: UNHJAEZGAIPGGH-UHFFFAOYSA-N
SMILES: O=C(CSc2nc1nccnc1c(=O)n2CCc3ccccc3)NC4=NCCS4

Received at FYIcenter.com on: 2023-12-28

Molecule ID: FYI-1006494 Edit

Molecule Structure InChIKey: UNHJAEZGAIPGGH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CSc2nc1nccnc1c(=O)n2CCc3ccccc3)NC4=NCCS4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006494
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   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
    3.6373    3.5000    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
    2.4250    1.4000    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
    1.2125    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
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210   13.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904   14.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904   13.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   12.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    6.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    5.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    3.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    9.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   10.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   15.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143   15.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752   13.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317   12.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 15 22  2  0  0  0  0
 12 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  2 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006494-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.4706    0.7679   -4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    1.4497   -4.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    1.5448   -3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.1298   -3.0464 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.6842   -4.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.2581   -5.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -0.0850   -6.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    0.9699   -6.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.6643   -8.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280   -0.6386   -8.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -1.6982   -7.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -1.3807   -6.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.4357   -5.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -3.5947   -6.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -2.0379   -4.6743 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -3.1226   -3.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -4.2383   -3.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -5.3754   -2.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -6.1587   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -7.2003   -2.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -7.4848   -1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -6.7411   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6488   -5.6933   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552    2.1818   -6.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    2.4352   -7.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    3.1202   -8.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    3.2841   -9.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    2.1485   -9.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.8591   -7.7219 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786    2.0523   -2.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    2.1506   -3.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    1.5046   -8.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -0.8645   -9.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -3.5489   -4.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.7334   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -3.7980   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -4.6831   -4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -5.9688   -4.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -7.7927   -3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -8.2940   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -6.9755    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -5.1364   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.5519   -5.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    3.2852  -10.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424    4.2575   -9.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    1.2490   -9.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    2.4085  -10.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 333👍, 0💬