Molecule FYI-1016244

A

Molecule Summary:

ID: FYI-1016244
Names:
InChIKey: OUJWEAVKLYQREM-UHFFFAOYSA-N
SMILES: COCCOc4cnc(Sc3cc(C)c(c2csc(NC(=O)c1ccncc1)n2)c(C)c3)cn4.Cc1ccc(S(=O)(=O)O)cc1

Received at FYIcenter.com on: 2025-12-01

Molecule ID: FYI-1016244 Edit

Molecule Structure InChIKey: OUJWEAVKLYQREM-UHFFFAOYSA-N

Molecule Structure SMILES String: COCCOc4cnc(Sc3cc(C)c(c2csc(NC(=O)c1ccncc1)n2)c(C)c3)cn4.Cc1ccc(S(=O)(=O)O)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1016244
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.5939    9.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    8.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    7.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    5.6304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    5.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    3.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    3.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2166    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    5.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    6.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406    7.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    9.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   11.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   12.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   13.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   13.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   14.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   15.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   15.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   14.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057   15.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443   16.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   17.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   17.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   11.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936    7.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060    7.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060    9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812    7.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2812    9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936    9.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936   11.2337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8936   11.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936   12.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   11.2337    0.0000 O   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  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  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 20  2  1  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  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 26  2  0  0  0  0
 34 24  2  0  0  0  0
 34 21  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 36  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 41 38  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 42  1  0  0  0  0
 45 42  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016244-3D
FYIcenter.com

 76 79  0  0  0  0  0  0  0  0999 V2000
    0.6573   -4.5530    2.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -4.6433    2.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.4373    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -3.6564    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   -2.4247    1.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -2.5697    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406   -1.4486    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -1.5017    2.1824 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -2.7269    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6849   -2.9673    2.2875 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817   -1.9683    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489   -0.5869    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891    0.2060    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    1.6978    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0008   -0.3991   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7667    0.4569   -1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0936    0.2857   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5629    1.4904   -3.2182 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0511    2.2400   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9021    3.4529   -3.6177 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9212    4.3306   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    4.1965   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8293    5.6042   -3.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1349    5.6847   -5.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9651    6.9083   -5.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5284    8.0210   -5.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    7.9102   -4.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3588    6.7362   -3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1891    1.5889   -2.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1101   -1.8136   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743   -2.6352   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -2.5667    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -3.8362    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -3.7855    1.6566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.4311   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.3256   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763    1.4816   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    1.3892   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.1315   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    0.0167   -0.1882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672   -1.1077   -0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.1429    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789    1.3177   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.0270   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117   -0.9273   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -5.2105    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -4.9003    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -3.5342    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -2.6314    2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -3.1416    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -4.4304    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -4.0184    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   -0.4720    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731   -0.1045    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    1.9579    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3720    2.0563   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936    2.2298    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7971   -0.4732   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468    3.7467   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4549    4.8265   -5.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1692    7.0312   -7.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8587    8.8161   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0913    6.6992   -2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931   -2.0805   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3772   -3.4375   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7960   -3.0867   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -3.6497    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749   -4.8221    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.3425   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.4196   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.4565   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    2.4608   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    2.2920   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    1.0070   -1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.0056   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -1.8328   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  2  0  0  0  0
  7  8  2  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  2  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 35 36  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  2  0  0  0  0
 37 38  2  0  0  0  0
 37 72  1  0  0  0  0
 38 39  1  0  0  0  0
 38 73  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 74  1  0  0  0  0
 44 45  1  0  0  0  0
 44 75  1  0  0  0  0
 45 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-12-09, 623👍, 0💬