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Showing structure for CHEM044855: 3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol
13907760 -OEChem-10101916003D 42 42 0 0 0 0 0 0 0999 V2000 -4.4519 -3.5529 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 3.0181 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -0.4294 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 2.3199 1.5773 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5097 2.9228 -0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 -0.2642 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -0.2689 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 2.1113 0.3980 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5286 -0.2588 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -1.4687 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 0.9307 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -0.2487 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8154 0.9052 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.9102 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -1.4177 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -1.4349 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 -1.4125 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 -2.3917 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 1.8667 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -1.1357 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 -0.7010 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 -1.2135 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -1.9772 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 0.6648 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 1.4317 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 1.8303 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 -2.3526 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -2.2625 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -1.7580 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 -2.3381 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 0.6077 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -1.8937 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -2.7132 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 2.1996 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 1.3738 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 -2.0227 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -0.3517 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -1.4946 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 0.2087 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -4.1103 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 3.5838 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 -0.1647 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 40 1 0 0 0 0 2 19 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 13907760 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 27 41 34 32 6 38 19 37 24 28 26 22 30 33 23 35 8 16 10 21 40 18 36 29 20 7 15 11 12 31 25 17 14 39 9 2 5 42 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.68 10 0.37 11 0.37 12 0.1 13 -0.15 14 0.13 15 -0.15 16 0.37 17 -0.15 18 0.28 19 0.28 2 -0.68 21 0.28 26 0.15 27 0.15 3 -0.68 30 0.15 31 0.4 4 -0.52 40 0.4 41 0.4 42 0.4 5 -0.52 6 -0.84 7 -0.87 8 0.91 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 6 9 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00D4373000000003 > <PUBCHEM_MMFF94_ENERGY> 73.1932 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.055 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17915751868400719093 12236239 1 18040999519302496654 12403259 226 18268147741963404865 12500047 106 18262518083673410639 13140716 1 18343310279491909409 13740256 8 18337676411860086778 15196674 1 18412263956510038252 17980427 23 16702026335427147032 18769570 83 17677617449708289492 18785283 64 18124595542596123744 20600515 1 18199202706214052540 20642791 178 18335151894455247220 21029758 11 17988357057952511624 21033648 29 17560504149601558594 221490 88 18339368577244952295 2297311 6 18202013093122217230 23366157 5 18043532926793864716 23402539 116 18271236137029386070 23558518 356 18187935040175409577 23559900 14 18337101367426030739 23622692 118 18058999718191227639 2748010 2 18342454889557743293 3286 77 18335987583179104655 34934 24 18268142063536780142 350125 39 18340214084860056333 5104073 3 18342178903148181048 59554788 191 18411422816776071078 59554788 248 17560528394966030279 > <PUBCHEM_SHAPE_MULTIPOLES> 387.88 11.42 3.27 0.93 11.93 0.52 0.12 -3.53 0.97 -4.31 0.38 0.19 0.07 1.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.162 > <PUBCHEM_SHAPE_VOLUME> 227.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044855: 3-((4-(bis(2-hydroxyethyl)amino)-2-nitrophenyl)amino)-1-propanol
