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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044087: 1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)-
71059 -OEChem-10101915283D 41 43 0 0 0 0 0 0 0999 V2000 0.0073 4.3727 0.2699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.0154 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 2.0635 0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 2.0611 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.0000 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 0.0049 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -0.3404 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -0.3402 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 0.7259 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 0.7231 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -1.3973 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7914 -1.3929 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -1.0391 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 -1.0366 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -0.3582 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -0.3564 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.0568 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.0528 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.0269 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 0.0245 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 -2.1442 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 -2.1376 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 2.6652 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -1.3058 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6964 -1.3064 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -0.1003 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -0.1003 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -1.3285 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 -1.3263 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 1.1140 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4340 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.3162 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.4404 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -0.3161 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 1.1112 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -2.8241 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -1.4434 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 -2.7563 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 -1.8398 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6480 -1.9340 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8971 -3.2143 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 23 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71059 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 5 9 2 7 11 3 8 4 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 10 0.62 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.62 20 0.14 21 0.14 22 0.14 23 0.8 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 4 -0.62 7 -0.14 8 -0.14 9 0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 3 2 3 10 cation 3 2 4 9 cation 3 3 4 23 cation 6 2 3 4 9 10 23 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0001159300000001 > <PUBCHEM_MMFF94_ENERGY> 70.4675 > <PUBCHEM_FEATURE_SELFOVERLAP> 33.235 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17464534587131576276 11543360 7 16008751324604836010 11578080 2 17894617171882542220 12166972 35 17894632552286334182 12363563 72 18411139138449553632 12403259 118 12463273852124724283 12516196 113 18410572911615440226 12553582 1 18342182171528693398 12633257 1 15913319217293826322 12707595 3 18335700580668881729 12892183 10 15338570344528449083 13533116 47 18193561301689455739 13544653 18 18410289211993577432 13583140 156 17628896964742895674 13673619 4 17894912958206473883 13782708 43 18116433838230490347 13955234 65 17980485886295883169 14178342 30 17845385344509735016 14341114 176 15051740772303459346 14341114 328 14907892825318614114 15042514 8 18268434520950841889 15188451 53 17417806275559807215 17349148 13 18041003886841196626 1813 80 18201167614843786237 18222031 100 18343588468549450547 18927931 339 18270118994523936630 193927 3 18335710416292026874 200 152 18040437668085067714 20028762 73 18059293292096904439 20369508 70 18262516017345806889 20645477 70 18265613371950891833 20693207 138 17822564036320450511 20832881 197 18334296487757521449 21304303 282 17469854733040243436 21344244 78 17703512207294379913 221357 26 15791727507780689407 22393880 68 16660360355720542274 22950370 63 18410864260563669723 23175994 123 18408036325753496365 23402539 116 18338234860787618838 23557571 272 18128531553531391212 23559900 14 16805603732725377567 3004659 81 17821727238835875362 312423 11 18336838519728160264 314173 85 18272371949140368936 3286 77 18261671579905267253 3380486 145 17488150804010483216 3421961 26 18340768259773623881 38570 142 14044600340864484490 463206 1 18261390087348813667 465052 167 18340212993801823783 621550 5 17894912962280155477 6669772 16 17905053900084628156 6786 2 17035300709703800796 7064713 232 16271928237527984175 77188 2 18411136960923104088 7808743 9 9655278338061706314 7970288 3 18411138034633363986 8863177 126 17970920088222141579 960060 61 17603870060943295495 9841814 1 18339928228510665649 > <PUBCHEM_SHAPE_MULTIPOLES> 460.26 11.91 2.99 1.66 0.07 4.38 0.77 -13.18 -1.19 -0.02 -0.63 0 -0.32 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 996.927 > <PUBCHEM_SHAPE_VOLUME> 251.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044087: 1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)-
