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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044186: 1,3-dicyclohexylcyclohexane
137167 -OEChem-10101915353D 50 52 0 1 0 0 0 0 0999 V2000 1.2823 -0.6882 0.2715 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2312 -0.5415 0.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0372 0.2060 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.0650 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 0.3558 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -1.9779 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -1.8317 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -2.7232 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 1.3346 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -0.8411 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 0.7710 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 -0.3467 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 2.0777 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -0.0944 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 1.6257 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 0.5098 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 1.1714 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 0.9279 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.9686 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -0.8140 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1328 1.0819 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 0.5654 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.3697 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 1.2655 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -2.6730 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -1.7509 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -1.6346 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 -2.4258 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -3.6060 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -3.0866 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 1.0812 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.0391 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6621 -1.6919 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -1.2430 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 -0.0904 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 1.3630 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.5783 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -1.2934 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1635 2.9416 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 2.4679 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 0.1705 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -0.7514 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 1.8524 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 2.5849 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 1.4046 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 -0.0456 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 1.7158 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 0.8973 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 1.5951 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3811 0.0423 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 137167 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 17 48 39 14 30 42 25 36 37 49 20 60 7 38 4 59 51 6 46 15 33 58 16 27 35 52 57 21 29 53 28 32 22 24 54 26 55 45 31 34 18 5 19 23 40 44 8 50 9 47 2 11 41 3 10 56 12 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 1 2 3 6 7 8 rings 6 4 9 10 13 14 17 rings 6 5 11 12 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000217CF00000001 > <PUBCHEM_MMFF94_ENERGY> 26.9209 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18411135883064738280 10411042 1 17547858451686204974 11128504 68 16845287254565466936 11543360 7 14908176482059245584 11595378 159 16298656209753009900 11796584 16 12607401070546407693 12236239 1 17060059220521799889 12363563 72 9367348171127550153 12403259 118 17675926529562577245 12403259 415 18335425646800885749 12500047 106 18341046436674146450 12507560 40 17894630314233806835 12730499 353 18409735019657801283 12892183 10 16950559961022732307 12969540 114 18410281515359195469 13081056 2 18408042900815748101 13214271 11 18113901572287156671 13402501 40 18261387828301257437 13583140 156 17894916238775381827 13675066 3 18041003959586303370 13740256 8 9943514228745509389 14123255 352 18334856116978633485 14123255 52 18409163316086173002 14251751 18 12319443411901590669 15099037 51 18342178856267556406 15196674 1 18341897436914547402 15885798 251 9367347054504800471 17834072 32 18411136961064729772 17834072 8 18271814514810964836 17980427 23 17167869677447507823 1813 80 11530763652420107882 18186145 218 18272933829952732642 18222031 100 11963395128372783290 192875 21 17632860806886750952 193927 3 9223238480973953592 19489759 90 16950000340238787825 200 152 15985106314365006362 204376 136 18412826889009420123 20645477 56 18335701675948936612 20645477 70 18060147509641323270 21033648 29 18337098029714943097 21236236 1 18270118041131237727 21524375 3 18411141337462675370 22224240 67 18408613565595940075 231179 274 18334576819713911106 23227448 37 18338797934920552239 23402539 116 17275107206171443360 23402655 69 18060699485309347996 23403322 49 10375875177593456029 23557571 272 17604160229155028229 23559900 14 17241899678975820987 25 1 18272651233720766258 2838139 119 18334564737781283084 3004659 81 12031789167263503384 314173 85 10665223726710315827 335352 9 18413392025855485054 350125 39 18196938992355818611 3545911 37 18412267259360903432 4028521 119 18411698789920975448 4325135 7 18201155542503003207 474 4 18272371966320114674 4921388 177 15051729837200276981 495365 180 17418083361158439248 5104073 3 18338512075526109378 542803 24 17418377986565634112 633830 44 17917161493941574367 69090 78 18412825815109301618 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 11.53 2.19 0.97 1.02 0.92 0.04 -6.59 0.32 0.67 0.26 -0.8 -0.17 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 751.453 > <PUBCHEM_SHAPE_VOLUME> 209.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044186: 1,3-dicyclohexylcyclohexane
