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Showing structure for CHEM060900: 2-({5-[2-Nitro-4-(trifluoromethyl)phenyl]-2-furyl}methylidene)hydrazine-1-carboxamide
9583423 -OEChem-09192616053D 33 34 0 0 0 0 0 0 0999 V2000 -5.8326 1.9766 0.1843 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 -0.1297 -0.1797 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 0.5407 1.8014 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 0.3476 0.0794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -3.0447 0.7859 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1568 -2.3050 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 0.0229 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 -2.1377 0.2755 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6354 0.2483 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 0.5475 0.9138 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7505 0.7497 1.6253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 0.1781 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.8709 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 0.0278 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9233 0.5365 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 1.4062 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -0.6918 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 1.5855 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 -0.3754 -2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.1447 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 0.7274 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -0.3001 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 0.4093 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 0.4066 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 2.2351 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -1.4895 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 2.5492 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -0.6863 -2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.5420 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 0.7657 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 0.8681 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 0.6976 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 1.0637 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 10 31 1 0 0 0 0 11 24 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 9583423 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.34 10 -0.37 11 -0.8 12 0.05 13 0.13 14 0.09 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.05 21 1.16 22 -0.15 23 0.47 24 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.06 31 0.37 32 0.37 33 0.37 4 -0.28 5 -0.52 6 -0.52 7 -0.57 8 0.91 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 4 14 19 20 22 rings 6 12 13 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00923B3F00000001 > <PUBCHEM_MMFF94_ENERGY> 55.0553 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.888 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259984894877741344 10319926 262 18337949108113191632 12035758 1 18340501031635755961 12236239 1 16950570999009691677 12516196 113 14706927341779734804 12616971 3 16878224255706146742 12633257 1 18408885174115081268 13140716 1 18117571823747282021 13288520 33 12973603331151354605 13533116 47 18129102234768921270 13540713 5 17679879372558944351 13668630 136 13262391138735416968 13685833 64 14418135110806891772 13914758 101 15913057469681921098 14251764 18 18335416872451855242 14341114 176 18334575755184793276 14350574 20 12612753523468029396 15048467 5 15554449574544611409 15348495 7 18340761667900696920 15537594 2 17023173942968886698 15716309 27 16081085974741802792 15849732 13 17022620879344365198 17980427 23 18339078310475598908 1813 80 15792015520272617926 18335252 98 15482671312479200709 20567600 254 18340761568610111453 21267235 1 14057004905693173292 21307412 95 7925622290072061745 21637258 2 14129059235508385920 21781055 127 18124343565069823244 22224240 67 18343579646475498205 23402539 116 18411695504698125989 23559900 14 18269016240243429558 23622692 88 18040715878997286668 25147074 1 17459763694782955358 2838139 119 16845572010876301097 2916195 48 18202281386137537833 34797466 226 10809346633945007798 5104073 3 18117570531120388721 5283156 175 11671790351483884844 5364581 5 18121769793645022128 59755656 520 18343857822970495647 7226269 152 18272369754560066433 9953998 17 18114453553184397624 > <PUBCHEM_SHAPE_MULTIPOLES> 428.69 16.91 1.75 1.31 24.46 1.26 0.26 -6.84 -8.07 -2.26 -0.31 0.76 -0.02 0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 931.336 > <PUBCHEM_SHAPE_VOLUME> 235.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060900: 2-({5-[2-Nitro-4-(trifluoromethyl)phenyl]-2-furyl}methylidene)hydrazine-1-carboxamide
