Molecule FYI-1003436

A

Molecule Summary:

ID: FYI-1003436
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-1003436 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-1003436
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-1003436-3D
FYIcenter.com

 85 92  0  0  0  0  0  0  0  0999 V2000
    1.4799   -0.1317    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.0683    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810    1.2097    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    2.4225    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278    3.6052    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    3.5794    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    2.3413    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    1.1768    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    2.4549    1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    3.8055    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1741    4.5267    0.9893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    5.7422   -0.2624 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    6.0408    1.7832 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.3680    4.7830    2.3746 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.7001    5.1905    4.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1162    4.1549    5.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    2.9269    4.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    1.8922    5.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079    2.0314    6.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    0.7938    7.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115    3.3104    6.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.5775    7.9441 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660    2.7528    8.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    4.3908    6.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6442    5.7673    6.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076    7.1183   -1.1891 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.0764    7.9634   -2.3767 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.3203    8.4987   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    9.5813   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   10.6884   -2.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700   11.7530   -2.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665   11.7590   -2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800   12.9954   -2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122   10.6123   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7553   10.4817   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960   11.3326   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    9.5149   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675    8.2928   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    6.4343   -3.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6745    6.0037   -4.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    4.6407   -4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220    3.6042   -5.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    2.2489   -4.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    1.2193   -5.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041   -0.1233   -5.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795    1.9925   -3.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    3.0440   -2.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    4.3267   -3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627    5.4365   -2.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.8277   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    0.7977    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.6282    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    2.4276    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    4.4798    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469    0.2197    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    5.2985    4.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    6.1878    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3834    0.9450    5.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116   -0.0772    7.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8562    0.9436    8.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700    0.5058    7.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017    3.3502    9.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379    1.9536    8.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362    2.3488    9.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625    5.8070    7.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    6.4985    6.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1917    6.0962    5.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556    7.6463   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    8.9645   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   12.6022   -2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717   13.7518   -3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1720   12.7432   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079   13.4778   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368   10.8393   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7021   12.2679   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8672   11.5125   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693    8.3622   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396    7.3899   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    8.1512    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609    3.8172   -6.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861   -0.7465   -6.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -0.3193   -4.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5803   -0.4314   -4.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598    0.9869   -3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    2.8653   -1.4663 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, 2871👍, 0💬