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Showing structure for T3D1048: 2-Nitromethylene-azepane
1858356 -OEChem-10171907403D 23 23 0 0 0 0 0 0 0999 V2000 3.0824 0.3991 -0.7780 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6083 0.2933 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 0.8881 -0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -0.0404 0.1851 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0047 -0.1368 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 -1.3390 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 1.2249 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 -1.3986 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 1.5612 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -0.4699 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.9820 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -0.1646 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -0.2399 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -2.2454 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -1.3616 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 1.9866 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 1.2785 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 -1.1848 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -2.4337 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 1.3288 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 2.6411 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 1.4996 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -2.0087 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 11 23 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 1858356 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.52 10 -0.04 11 0.05 2 -0.52 22 0.4 23 0.15 3 -0.87 4 0.84 8 0.14 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 7 3 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 001C5B3400000002 > <PUBCHEM_MMFF94_ENERGY> 25.0419 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18409165532447404001 12932764 1 17846779619869889318 13839132 238 17773049561435286485 14325111 11 18340491058188872869 14390081 3 17988639679447678227 15775835 57 18339086994767296497 16945 1 18411136956859361767 20645464 45 17774712126005943746 20653085 51 15410613653557787785 20871998 184 18271815661182630639 21028194 46 18201154330462142020 21040471 1 18268145366382078230 23552423 10 17826239780653539613 2748010 2 18121226381127778879 3248919 1 18260822700619607454 369184 2 16660359268697781263 5084963 1 18266183833285220550 54338 74 18187641461780424683 6333449 129 18343861113083878703 75552 356 18335989735194888547 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 4.52 1.55 0.91 1.86 0.02 0.13 0.51 0.78 -0.9 -0.15 0.31 0.07 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 403.249 > <PUBCHEM_SHAPE_VOLUME> 120.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1048: 2-Nitromethylene-azepane