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Showing structure for CHEM060895: Ethyl 4-[2-(2,4-dinitrophenyl)hydrazono]piperidine-1-carboxylate
2802979 -OEChem-09192615583D 42 43 0 0 0 0 0 0 0999 V2000 6.2235 0.3082 0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -1.3160 -1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -3.1874 0.3731 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3406 -2.4365 0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6717 1.9898 -0.5244 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.0294 -0.1735 -0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.0781 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 1.0355 0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.0169 0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -2.2452 0.4281 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2580 0.8150 -0.3727 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8993 -0.5663 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 1.1945 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -0.6297 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 1.8224 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 0.7560 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -0.3865 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 0.1707 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.9123 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 -0.1081 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 1.4689 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.6996 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 0.5975 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 1.6816 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 0.7597 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -1.5727 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 0.0245 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.9549 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 0.7880 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 -1.2572 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -1.0768 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.5900 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.2924 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -0.9354 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 -0.0022 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6778 -1.1566 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 2.3397 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 -1.5417 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 2.7055 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 0.6789 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3538 1.8139 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4989 0.4685 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M CHG 4 3 -1 5 -1 10 1 11 1 M END > <PUBCHEM_COMPOUND_CID> 2802979 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 22 16 6 33 29 10 13 19 24 18 4 23 17 25 27 32 5 12 8 30 26 9 2 14 28 31 3 20 21 15 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.43 10 0.91 11 0.91 12 0.3 13 0.3 14 0.06 15 0.06 16 0.33 17 0.78 18 0.1 19 0.13 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 0.13 24 -0.15 3 -0.52 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.66 8 -0.49 9 -0.46 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 acceptor 1 9 donor 6 18 19 21 22 23 24 rings 6 7 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 002AC52300000001 > <PUBCHEM_MMFF94_ENERGY> 80.7813 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.987 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18059565920199497128 10411042 1 17975698613349456875 10835480 77 18271523195448179432 11315181 36 17632579370158641849 11719270 70 18202001015521381894 11796584 16 18408605877188001778 12236239 1 17095528413055564796 12516196 113 17703790306368967768 12616971 3 16805329920360713406 12788726 201 18130224831539718473 12838862 33 18335686235393970333 13402501 40 18342459231394977373 13668630 136 16773801393752306733 14251764 18 18113896053080056136 14251764 46 18411980252028699421 15183329 4 18335706009739600456 17093844 174 18335983142108788307 17492 89 17974011952792917803 18608769 82 18336552707209144363 200 152 17132116818548843977 21065198 48 11599739337050894380 21150785 3 16271922718953970172 21267235 1 18408890663811032521 2215653 11 18273217478045816718 22224240 67 16773791503296938638 23559900 14 18342452677138013088 249057 3 18334295387460267165 2747138 104 10303800003948275127 3004659 81 18408602569630589096 3009799 131 18272369767819215456 335352 9 18409165528305638557 3545911 37 18410293605671164217 4073 2 18261957461597629690 4214541 1 18410295834548168337 4325135 7 11095883778747172232 559249 180 18334575767257260059 59755656 215 18409731729201136727 59755656 520 18187078460598983103 9709674 26 18268151048803334235 > <PUBCHEM_SHAPE_MULTIPOLES> 454.37 20.61 2.12 0.84 19.62 1.19 0.09 -3.57 0.98 -2.7 -0.28 0.73 0.11 1.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 950.316 > <PUBCHEM_SHAPE_VOLUME> 256.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060895: Ethyl 4-[2-(2,4-dinitrophenyl)hydrazono]piperidine-1-carboxylate
