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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM009001: 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)-
82351 -OEChem-10091916543D 42 44 0 0 0 0 0 0 0999 V2000 0.6085 -3.5335 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 3.5360 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -3.3118 -0.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 3.3131 0.6614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -0.9679 0.3778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 0.9687 -0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -0.4903 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 0.4920 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -1.3643 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 1.3661 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 0.8750 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -0.8732 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -0.3859 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 0.3855 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -2.7956 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 2.7975 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -0.7609 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 0.5687 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.7590 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -0.5694 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2093 -0.1841 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 1.1456 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 0.1806 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 -1.1475 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3812 0.7693 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 -0.7726 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 1.5489 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -1.5467 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 -1.9010 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 1.9020 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 -1.5020 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 0.8648 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 1.5000 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -0.8645 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0512 -0.4772 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 1.8839 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0505 0.4725 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -1.8859 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3572 1.2174 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -1.2219 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -4.4953 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 4.4978 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 26 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82351 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 4 17 20 3 15 14 19 11 7 8 5 13 12 2 6 16 18 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.65 10 0.09 11 -0.15 12 -0.15 13 0.1 14 0.1 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 42 0.5 5 -0.6 6 -0.6 7 0.1 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 3 15 anion 3 2 4 16 anion 6 13 17 18 21 22 25 rings 6 14 19 20 23 24 26 rings 6 7 8 9 10 11 12 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> 6 > <PUBCHEM_CONFORMER_ID> 000141AF00000001 > <PUBCHEM_MMFF94_ENERGY> 114.2688 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.086 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18052819440086657711 102385 1 17765429138052625167 10906281 52 18264506017538896657 1100329 8 18340769359179600562 11578080 2 17415268714106733296 11646440 116 18131359617638671457 11719270 70 18410288073737943451 12011746 2 18342460335386136564 12035758 1 18340762723486783585 12166972 35 17895199921492428669 12236239 1 17894351081757363334 12553582 1 18411410748646066522 12788726 201 18410015399649908392 12838862 33 18338499903520031512 13004483 165 18333723612082340272 13140716 1 18197779005879777507 13402501 40 18335138687673307509 13533116 47 17346321436891029270 13862211 1 18413105065250560079 14466204 15 18339925922519520097 14790565 3 18411144627407922848 15081414 286 18271537402904069047 15099037 51 18411982485411433663 15183329 4 18186518782851348569 15420108 30 17556598547029549929 15849732 13 18040720272838598790 15927050 60 17836648896199935668 1601671 61 18410009923160287377 16087824 20 18337955589114131821 16728300 4 17680405785521413026 17349148 13 17846225491636667825 19319366 153 17967245412971951650 20028762 73 18059572546469521375 20642791 105 18191859029777427200 20642791 35 18339644572524297608 21236236 1 18341051805114929793 21267235 1 18335988584739758658 21285901 2 18129955476886630180 21709351 56 18341888637085487103 21792934 111 18339067234140310696 23402539 116 18273208711843544343 23536379 177 17022620862159227436 23559900 14 18059012912520547720 23569914 2 16230786818814662589 23569943 247 17058108605216830166 23576562 1 18192430986113245181 266924 87 18195526991280960076 283562 15 18270967817110507912 3004659 81 18040998432506627780 3178227 256 18337685182451908809 335352 9 18412546539108133781 34934 24 18266739263484272496 350125 39 18408041801304484188 404807 14 14400172247256321228 4073 2 16515978063670383170 4093350 32 16988294053801819767 5385378 56 18340495448147181123 59755656 215 18339928113000378854 6138700 20 18410576154300158026 7226269 152 18131634490907691537 > <PUBCHEM_SHAPE_MULTIPOLES> 501.63 14.83 3.15 0.93 0.02 0.01 0 -0.01 -0.01 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1098.548 > <PUBCHEM_SHAPE_VOLUME> 268 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009001: 1,4-Benzenedicarboxylic acid, 2,5-bis(phenylamino)-
