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Showing structure for CHEM043169: (R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide
10395011 -OEChem-10101914563D 44 44 0 1 0 0 0 0 0999 V2000 -0.0006 1.5722 -0.0037 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -3.7172 0.8657 I 0 0 0 0 0 0 0 0 0 0 0 0 2.9282 -3.7155 -0.8637 I 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 2.3820 1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 2.3800 -1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 4.2418 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 4.2396 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -0.2108 -1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -0.2130 1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -0.1889 0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -0.1875 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -4.7635 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 0.5518 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.5496 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 2.0626 0.2688 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2680 2.0605 -0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1596 -1.2535 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -1.2544 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -0.5565 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -0.5220 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -0.5127 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -2.6492 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -2.6483 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -3.3462 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 2.8508 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 2.8486 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1514 0.2011 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 0.2945 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 0.2004 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.2934 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5164 2.4037 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 2.4018 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.4675 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -0.4681 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 2.6484 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 2.6103 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 2.6461 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 2.6081 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 1.8824 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 1.8809 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -5.2673 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -5.2675 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 4.7171 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 4.7148 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 0 0 0 0 16 26 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10395011 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 57 28 24 12 13 49 32 39 16 35 2 37 53 60 29 58 3 4 18 44 54 47 55 48 15 41 50 10 27 46 22 23 20 45 43 14 33 7 5 56 8 34 59 6 19 11 51 31 25 26 42 9 52 30 38 36 21 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.08 10 -0.73 11 -0.73 12 -0.9 13 0.3 14 0.3 15 0.28 16 0.28 17 0.09 18 0.09 19 0.08 2 -0.08 20 0.54 21 0.54 22 0.08 23 0.08 24 0.1 25 0.28 26 0.28 3 -0.08 33 0.37 34 0.37 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 hydrophobe 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 17 18 19 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 009E9D8300000001 > <PUBCHEM_MMFF94_ENERGY> 81.5155 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.374 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17113818488769522239 10675989 125 18195808457868761545 12107183 9 18262502746624882482 12403259 415 18338530684764781734 12549972 3 17751665176729417691 12769317 202 18271516507693190216 12788726 201 17901372717114667394 13140716 1 18338250275030690514 13540713 4 18338816557799494926 13965767 371 18040427759695827254 14790565 3 18410855464429222340 14848178 96 18341892939957454553 15163728 17 18411131433500212737 17980427 26 18267287768713936279 20715895 44 18338794520575097760 21388113 180 18410293622740828764 23559900 14 18195808470616207746 2748010 2 18266765565152746239 350125 39 17908430495174887411 376196 1 18409729521746630843 4371632 12 15551614131429966592 495365 180 18265332798559117343 5047190 48 18261675960393147508 550186 72 17329428857589605468 57527585 21 16773257156966138897 7808743 9 18193835066799248568 9849439 229 18335704931708577845 9981440 41 18408884049002247563 > <PUBCHEM_SHAPE_MULTIPOLES> 520.72 11.19 6.63 1.13 0 1.09 0 -16.74 0 -0.02 0 0 -0.01 2.92 > <PUBCHEM_SHAPE_SELFOVERLAP> 1003.292 > <PUBCHEM_SHAPE_VOLUME> 325.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043169: (R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide
