Molecule FYI-1003437

A

Molecule Summary:

ID: FYI-1003437
Names:
InChIKey: YSUUIPAGPVQNSM-UHFFFAOYSA-N
SMILES: COc1ccc2c(c1)nc3n2[Mg]8([O+]=S3Cc4ncc(C)c(OC)c4C)[O+]=S(Cc5ncc(C)c(OC)c5C)c7nc6cc(OC)ccc6n78

Received at FYIcenter.com on: 2023-06-18

Molecule ID: FYI-1003437 Edit

Molecule Structure InChIKey: YSUUIPAGPVQNSM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc2c(c1)nc3n2[Mg]8([O+]=S3Cc4ncc(C)c(OC)c4C)[O+]=S(Cc5ncc(C)c(OC)c5C)c7nc6cc(OC)ccc6n78

Download SDF Download SVG Structure in 2D SDF:

FYI-1003437
FYIcenter.com

 49 56  0  0  0  0  0  0  0  0999 V2000
    7.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4977    0.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    6.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.8222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    8.3916    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.4903    7.3513    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   10.4272    6.3108    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.7061    6.8803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    8.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2598    9.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3229   10.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0440    9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1903    8.5637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   10.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577   12.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3368   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4831   14.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505   14.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694   11.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185    6.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1310    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434    6.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7682    6.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9808    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    8.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434    8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1310    8.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7682    8.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434    4.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    5.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    2.5312    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  2  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  2  0  0  0  0
 22 21  1  0  0  0  0
 22  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  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
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  2  0  0  0  0
 35 27  1  0  0  0  0
 36 24  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 39  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 44 37  1  0  0  0  0
 45 42  1  0  0  0  0
 46 38  1  0  0  0  0
 47  8  2  0  0  0  0
 47  5  1  0  0  0  0
 48  6  1  0  0  0  0
 49 48  2  0  0  0  0
 49  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003437-3D
FYIcenter.com

 85 92  0  0  0  0  0  0  0  0999 V2000
    1.2261    0.1220   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.0317   -0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.2036   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -2.4510    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -3.6082    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -3.5097    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810   -2.3796    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -1.1816    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921   -2.6662    0.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075   -3.9811    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -4.4365    1.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670   -4.8125    3.3612 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    7.4275   -5.5993    2.6471 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.0124   -4.9492    1.3595 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.6094   -6.4364    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -6.3010   -1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -5.3504   -1.9172 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -5.1435   -3.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -5.9159   -3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0635   -5.6029   -5.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464   -6.9350   -3.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4138   -7.7635   -3.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777   -7.8661   -4.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0866   -7.1273   -1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770   -8.2064   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -5.6269    5.0117 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.7232   -5.3256    6.3724 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.1600   -6.3729    5.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -6.4812    6.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -7.0047    8.1625 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0348   -7.2280    9.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   -6.9281    8.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4078   -7.2433    9.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6927   -6.3681    7.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9471   -6.0332    7.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   -6.1244    7.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6384   -6.1482    6.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493   -5.5844    5.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651   -3.6670    5.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -2.7173    6.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.6331    6.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -0.3429    6.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    0.6707    5.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    1.9786    5.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    2.5638    7.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    0.3303    4.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -0.9747    3.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -1.9386    4.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225   -3.2302    4.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.1780   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.5019   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.1264   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -2.5266   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -4.5550    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.2655    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -6.6443    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0638   -7.3242    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -4.3689   -3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340   -4.7682   -5.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309   -6.4756   -5.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1154   -5.2827   -5.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -8.6916   -4.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281   -6.9428   -5.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155   -8.1371   -5.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5897   -8.7215   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0441   -8.9847   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428   -7.7587   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -6.0410    4.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7589   -7.4002    5.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573   -7.6558   10.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368   -7.6887   10.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167   -6.3245   10.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1297   -7.9973    9.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439   -5.7370    7.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360   -7.1788    7.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2080   -5.4855    8.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206   -5.3581    5.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -4.6392    5.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6614   -6.3190    4.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614   -0.1208    7.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903    3.6625    6.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    2.1669    7.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    2.4047    7.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009    1.1047    3.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -1.2026    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 53  1  0  0  0  0
  5  6  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  2  3  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 40  2  0  0  0  0
 39 49  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  2  0  0  0  0
 42 43  2  0  0  0  0
 42 80  1  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
 46 47  2  0  0  0  0
 46 84  1  0  0  0  0
 47 48  1  0  0  0  0
 47 85  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-01, 1693👍, 0💬