Molecule FYI-1004924

A

Molecule Summary:

ID: FYI-1004924
Names:
InChIKey: UMNKGHHFEJBGDZ-HMIIVJTLSA-J
SMILES: Cc8cc(C)nc(NS(=O)(=O)c7ccc([N+]2=Cc1cc(I)cc(I)c1O[Cu]24(O)(O)Oc3c(I)cc(I)cc3C=[N+]4c6ccc(S(=O)(=O)Nc5nc(C)cc(C)n5)cc6)cc7)n8

Received at FYIcenter.com on: 2023-09-30

Molecule ID: FYI-1004924 Edit

Molecule Structure InChIKey: UMNKGHHFEJBGDZ-HMIIVJTLSA-J

Molecule Structure SMILES String: Cc8cc(C)nc(NS(=O)(=O)c7ccc([N+]2=Cc1cc(I)cc(I)c1O[Cu]24(O)(O)Oc3c(I)cc(I)cc3C=[N+]4c6ccc(S(=O)(=O)Nc5nc(C)cc(C)n5)cc6)cc7)n8

Download SDF Download SVG Structure in 2D SDF:

FYI-1004924
FYIcenter.com

 61 68  0  0  0  0  0  0  0  0999 V2000
    5.3119    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    3.4671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6084    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6084    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360    6.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0106    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116    6.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4127    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6138    6.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8148    5.5474    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.6138    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4127    8.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1564    9.8601    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106    8.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096    7.6277    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   10.8096    9.0146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0106    9.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116    9.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6423    9.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4127   11.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6138   11.7883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8148   11.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0158   11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2169   11.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4180   11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6190   11.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4180   13.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2169   13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2169   15.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0158   13.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3072   12.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9204   12.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2116   11.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0106   11.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6084    9.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107    5.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    6.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    6.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    9.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    9.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    9.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    9.7080    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    7.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    5.8488    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    6.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    4.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    4.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  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  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 33 26  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  2  0  0  0  0
 36 23  1  0  0  0  0
 37 36  2  0  0  0  0
 37 20  1  0  0  0  0
 38 19  2  0  0  0  0
 39 18  1  0  0  0  0
 40 18  1  0  0  0  0
 41 18  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  2  0  0  0  0
 48 42  1  0  0  0  0
 49 48  1  0  0  0  0
 50  6  1  0  0  0  0
 51 50  2  0  0  0  0
 51  3  1  0  0  0  0
 52  2  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 55  2  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 58  2  0  0  0  0
 60 53  1  0  0  0  0
 61  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004924-3D
FYIcenter.com

 93100  0  0  0  0  0  0  0  0999 V2000
    4.9823   -6.1295   -6.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -5.2186   -5.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -4.5174   -5.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -3.7007   -4.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -2.9012   -5.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -3.6196   -3.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -4.3223   -3.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -4.1767   -2.2370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -5.3465   -0.9722 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -6.0876   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -4.5205    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580   -6.6241   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -6.7784   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -7.8081   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -8.7773   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -9.8484    0.1308 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1983  -10.7550    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735  -11.0467    2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057  -12.0261    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525  -12.5069    3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994  -13.9855    4.1744 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324  -12.0339    4.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557  -10.9719    4.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299  -10.3666    5.7978 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640  -10.3887    3.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -9.2501    2.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -8.6578    0.9553 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -7.4965    1.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678   -7.1084    1.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727  -10.4396    0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517  -10.9555   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804  -12.1817   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732  -13.6959    0.3903 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398  -12.2852   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460  -11.2772   -2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802  -11.1805   -3.9731 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105  -10.1998   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127  -10.0349   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -8.7414   -1.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -8.0506   -0.8974 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4074   -6.9071   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -6.9779   -1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -5.9670   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679   -4.8656   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253   -3.5903   -1.4325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -2.1875   -1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201   -3.8003   -2.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -3.4203   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -4.5720    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471   -4.9016    1.7069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -6.0022    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -6.3164    3.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5948   -6.8292    2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3821   -6.4882    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -7.3429    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963   -5.3609    0.3252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -4.7512   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -5.7581   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -8.5100    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -7.4956    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -5.0818   -4.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -6.1730   -7.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -7.1556   -6.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -5.7815   -6.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870   -4.6087   -6.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -3.0666   -6.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -1.8218   -4.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.1880   -4.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -3.9532   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241   -6.0901   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -7.7379   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864  -11.1020    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115  -12.4316    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251  -12.4851    5.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -7.6910    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -7.1564    2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675  -13.0894   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -9.3925   -3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -8.3241   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -7.8244   -2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -6.0761   -2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -2.8889   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -5.5543    3.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2009   -7.3154    3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007   -6.3140    4.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8148   -7.7143    2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6561   -8.2279    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3493   -7.7002   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4702   -6.7497    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -3.8915    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -5.6179    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -9.0742    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985   -7.3753    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2  3  1  0  0  0  0
  2 61  2  0  0  0  0
  3  4  2  0  0  0  0
  3 65  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 61  1  0  0  0  0
  8  9  1  0  0  0  0
  8 69  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 60  2  0  0  0  0
 13 14  2  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  2  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 73  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 74  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 40  1  0  0  0  0
 28 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 78  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 79  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 58  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 81  1  0  0  0  0
 44 45  1  0  0  0  0
 44 57  2  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 82  1  0  0  0  0
 49 50  1  0  0  0  0
 49 56  2  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 83  1  0  0  0  0
 52 84  1  0  0  0  0
 52 85  1  0  0  0  0
 53 54  2  0  0  0  0
 53 86  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 87  1  0  0  0  0
 55 88  1  0  0  0  0
 55 89  1  0  0  0  0
 57 58  1  0  0  0  0
 57 90  1  0  0  0  0
 58 91  1  0  0  0  0
 59 60  1  0  0  0  0
 59 92  1  0  0  0  0
 60 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 3132👍, 0💬