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Showing structure for CHEM043191: 2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride
19825447 -OEChem-10101914573D 41 42 0 0 0 0 0 0 0999 V2000 1.8358 3.4805 0.2290 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -2.1494 0.8768 I 0 0 0 0 0 0 0 0 0 0 0 0 5.4659 -1.3742 -0.5037 I 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -3.7853 -1.3092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 2.2365 -2.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 0.9123 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -0.2862 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 0.1754 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 -3.4185 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 2.1020 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 1.0689 0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.6245 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 0.2409 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 -0.9251 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 2.0331 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 0.7572 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 0.8660 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -1.9058 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8435 -0.4306 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 0.5231 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 1.3682 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.8602 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 0.8302 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -1.3982 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -0.5531 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -2.8500 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 1.7176 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 2.5382 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 0.9294 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -1.4689 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.7882 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 2.4697 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 0.2945 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 1.3655 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 -2.7559 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 -2.3094 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -1.4399 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4567 -1.2695 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 0.2732 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4361 0.0705 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 1.9377 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19825447 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 17 12 35 27 36 31 10 3 18 20 25 16 34 30 29 21 14 32 13 5 2 33 11 19 9 15 7 23 4 8 28 6 22 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.08 10 -0.57 11 -0.55 12 0.06 13 0.56 15 0.28 16 0.28 17 0.57 2 -0.08 20 0.12 21 0.08 22 0.08 23 0.09 24 0.09 25 0.08 26 0.69 27 0.69 3 -0.08 4 -0.21 41 0.37 5 -0.21 6 -0.56 7 -0.56 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 11 donor 1 2 hydrophobe 1 3 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 14 18 19 hydrophobe 6 20 21 22 23 24 25 rings 6 6 7 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 012E832700000001 > <PUBCHEM_MMFF94_ENERGY> 107.2869 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17895197679593054129 10693767 8 18201449026240097934 11135609 187 18337668736505777857 11315621 136 18271249318031238758 12107183 9 17766567850438015977 12236239 1 17989772193921057633 12596602 18 17489587865659864568 12730499 353 18335426793604587730 12788726 201 17561089111800039075 13009979 54 17558836083087747530 13140716 1 18194683898302717896 13533116 47 18413386527933160651 13631057 29 18127688447361902063 13911987 19 18190197847817000508 14787075 74 18411984684640391721 15250474 111 18272365365536032111 15537594 2 18130506435623916847 15961568 22 17095530629586517804 17492 89 18127691526310257847 17857418 61 18342451517987355803 18681886 176 18272083873648503842 20028762 73 18201718440637729430 20645477 70 18411136892540366894 21054139 6 18270676609642458622 22149856 69 18340219548306410017 22393880 68 18261950726740801493 23522609 53 18057070006665756993 23559900 14 18339354150418052921 23569917 315 18411704309888303026 3004659 81 18337387154033188754 335352 9 18409454696586680204 4073 2 18186806902780458315 4280585 95 17763746486173983262 484989 97 18337683026373570794 5104073 3 18336268921065035049 59755656 215 18334010609663930389 6913067 236 17894620478806288700 7970288 3 17764871294953709846 9709674 26 18334862693058958083 > <PUBCHEM_SHAPE_MULTIPOLES> 560.87 13.84 4.06 1.33 14.33 1.17 -0.18 0.38 -4.92 -4.97 -0.27 0.23 0.09 -1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1096.941 > <PUBCHEM_SHAPE_VOLUME> 348 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043191: 2,4,6-triiodo-5-[[[2-(1-methylethyl)-1,3-dioxan-5-yl]carbonyl]amino]-1,3-Benzenedicarbonyl dichloride
