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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM019198: Fleroxacin
3357 -OEChem-09292114313D 44 46 0 0 0 0 0 0 0999 V2000 -1.0480 1.6720 0.5353 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -2.8300 -0.5811 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 3.4534 -1.0830 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -2.5210 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -1.6954 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 0.4533 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -0.2991 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 0.1473 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 1.2314 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.7156 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 -1.3612 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 1.2464 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 -0.7636 0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -0.5641 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 0.2273 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 0.4590 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9523 0.6693 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0173 -1.8449 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.0837 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -2.1091 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 2.5886 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -1.3960 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 0.9149 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.2859 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 3.4106 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -0.4348 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 1.5659 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 0.2646 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -2.0197 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -1.9647 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 1.8349 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 1.9251 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -1.5875 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 -0.2400 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6655 -0.1490 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3791 1.3206 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8819 1.2398 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -3.1157 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 2.6370 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 3.0641 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 1.7628 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 2.9874 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 4.4387 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 -1.8344 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 25 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 44 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3357 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 5 7 4 11 9 8 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.19 10 0.37 11 0.37 12 0.27 13 0.27 14 0.1 15 0.1 16 0.19 17 0.27 18 0.19 19 0.09 2 -0.19 20 -0.15 21 0.37 22 0.47 23 -0.05 24 0.03 25 0.34 26 0.71 3 -0.34 38 0.15 4 -0.57 41 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.84 8 -0.81 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 cation 3 5 6 26 anion 6 14 15 16 18 19 20 rings 6 7 8 10 11 12 13 rings 6 9 15 19 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 00000D1D00000001 > <PUBCHEM_MMFF94_ENERGY> 83.1882 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.836 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336256925632554288 10074138 170 15593254311859191819 10411042 1 18052258388852523670 10688039 33 18114744824290732236 10763959 59 18113889451921525301 10906281 52 18200612331433121594 10967382 1 18341611499487915146 1100329 8 18340205296940464818 11045977 3 18113340838552821123 11421498 54 14273726318197171012 11578080 2 14925380592782872132 11646440 116 18202846547592746897 12011746 2 18343023276797154622 12035758 1 18338504296717902128 12166972 35 18273212023685615217 12236239 1 17967814942567005562 12403259 415 18337098017241263773 12596602 18 14562826464539962973 12788726 201 17775008933984357176 12838862 33 18270099280608165120 13004483 165 18265041458611941402 13140716 1 18198339756899692042 13402501 40 18336825308408491629 13583140 156 17967819353487856699 13862211 1 18342451526155401118 14170010 4 18412823590437626657 14341114 176 18409171021679579865 14790565 3 18341336591331837288 15081414 286 18342463595113294548 15099037 51 18413106164799163079 15196674 1 18341329002002987546 1601671 61 18411980256624080734 16087824 20 18339081467583002753 17349148 13 17846499244367597339 18785283 64 18189903186931501141 20642791 178 18118969328780372892 21033648 29 17987498373688532193 21267235 1 18341054004660210266 21279426 13 18195528078266161367 21285901 2 18200318693610098278 21709351 56 18411129269242429287 21792934 111 18269541781115786544 21792961 116 18115302272744364638 23402539 116 18201710747765336959 23558518 356 17976249458961034930 23559900 14 18411975901395497537 23569943 247 16914837833275547294 3004659 81 18260268508906479306 3178227 256 18336557057752143355 335352 9 18413388748067307982 34934 24 18341324544349504998 350125 39 18410014355498348253 3545911 37 18413388730797917083 4340502 62 17095526166941183050 5104073 3 18341045336651180427 59755656 215 18341336583317000342 7495541 125 18113904883094940729 9999458 23 18187081784217471687 > <PUBCHEM_SHAPE_MULTIPOLES> 480.7 12.6 3.09 0.8 8.97 1.69 0.01 -0.55 -1.06 -2.12 0.59 0.17 0.18 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1039.734 > <PUBCHEM_SHAPE_VOLUME> 263.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019198: Fleroxacin
