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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM011443: Benzenamine, 4,4'-[1,4-phenylenebis(1-methylethylidene)]bis[2,6-dimethyl-
75931 -OEChem-10101915343D 66 68 0 0 0 0 0 0 0999 V2000 -5.6546 -2.9561 0.7624 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -2.9570 -0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 1.6017 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.6021 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 1.6011 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 1.6018 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 0.3493 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.3493 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 2.9418 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 1.6015 -2.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 2.9420 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 1.6021 2.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 1.6012 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 1.6016 1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 1.6014 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 1.6017 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -0.8730 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -0.8728 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 0.5730 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.5725 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.9892 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -1.9892 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.5433 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -0.5439 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -1.8244 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9243 -1.8251 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -3.3492 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -3.3490 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5894 -0.3353 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5888 -0.3367 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 3.7996 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 3.0456 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 3.0618 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.5023 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4041 0.7334 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 1.5860 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 3.0616 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 3.0456 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 3.8000 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.5866 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.7342 3.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 2.5031 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 1.5975 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 1.6017 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.6014 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.5981 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -0.9973 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.9967 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 1.5468 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 1.5462 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -3.8752 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -3.2991 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -3.9373 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -3.8752 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -3.2984 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 -3.9372 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4662 -0.7465 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7891 0.7272 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -0.8104 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7888 0.7258 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 -0.8122 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -0.7478 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -2.8488 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 -3.8890 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.8501 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -3.8898 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 26 1 0 0 0 0 2 65 1 0 0 0 0 2 66 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 18 2 0 0 0 0 8 20 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 19 49 1 0 0 0 0 20 24 2 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75931 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 7 22 4 6 9 17 3 21 8 15 19 16 12 20 10 11 13 2 14 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.9 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.14 22 -0.14 23 -0.14 24 -0.14 25 0.1 26 0.1 27 0.14 28 0.14 29 0.14 3 0.29 30 0.14 4 0.29 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 6 -0.14 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 3 9 10 hydrophobe 3 4 11 12 hydrophobe 6 5 6 13 14 15 16 rings 6 7 17 19 21 23 25 rings 6 8 18 20 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 0001289B00000001 > <PUBCHEM_MMFF94_ENERGY> 148.7922 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.671 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 18262803002961048943 10169797 241 18336825403172339322 10290309 65 18267867185730797471 10928967 22 18410562990036030854 11089746 13 10519718781881322081 11370993 144 17988639752984654225 11552529 35 17557695052433094415 117089 54 17971772213902372515 11796584 16 18266175020560981604 11991303 11 17532921702940768749 12107183 9 18201169780309014385 12120059 20 17916846016363136782 12422481 6 18412549825523207283 12633046 712 18337945671918361236 12633257 1 16630524072297029485 13103583 49 17846791714808700217 13402501 40 18410858758668988983 1361 2 17896049900564373964 13690498 29 18261114041115143908 14279260 333 18193554464134324834 14341114 176 18272653450019083408 14420673 8 18340774749912423395 14617045 38 18408609157915216291 14910302 57 18410563011853219633 14950920 106 17846785139282380977 15001296 14 18338229487319821426 15064986 96 17917449631009348911 15230672 131 17974286517273081854 15238133 3 11383829394752116408 15361156 5 18114472244365007269 15537594 2 18409731763571677782 15669420 48 16009043829189425166 15799311 1 18338815458276492644 16110190 28 18413112783713297815 16991981 162 15938356072115752527 17909252 39 18412828005938372482 1813 80 17458899448768649693 18608769 82 18338516443249489634 19315958 150 18339923844108724721 20775530 9 18410283722693213167 22393880 68 18114734946023842848 23559900 14 18340474612965526336 25269216 80 16515691057023857323 34797466 226 11746927677691453305 354706 132 17241623710163268166 3737641 26 18338514243872643987 4058900 60 17469310445500724237 437795 51 18059857329182758288 4394409 98 16310458114236528247 439807 62 18260832561880486290 44062 13 18264201431121607053 4435113 14 18338533983305849251 44880168 125 17489307443177612374 46194498 28 17822014241778511164 463206 1 18265052603424658403 474113 269 18059569261695233263 5104073 3 17917989430714291144 56633871 153 18339082713555846847 6371380 46 17980748356005664449 6823239 73 18412252939955730784 8863177 126 18343300387949896914 > <PUBCHEM_SHAPE_MULTIPOLES> 607.42 15.45 3.88 1.68 0.01 2.17 0 10.05 0 0 0 0 -0.74 1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1315.649 > <PUBCHEM_SHAPE_VOLUME> 336.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011443: Benzenamine, 4,4'-[1,4-phenylenebis(1-methylethylidene)]bis[2,6-dimethyl-
