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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM042517: disperse blue 3
17191 -OEChem-10101914333D 38 40 0 0 0 0 0 0 0999 V2000 0.6348 2.2883 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 -1.9195 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 2.6941 -0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.7917 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 -3.6313 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 -0.0737 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -1.1736 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.2708 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 1.4935 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 0.3937 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -2.4705 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 1.3000 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.9801 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -1.5649 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -2.6623 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 2.7904 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 0.5908 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 0.5812 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 2.9823 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 1.8848 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 1.9066 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -4.9509 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -1.7793 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -3.6437 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.7390 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.6642 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -0.2465 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 0.0776 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -0.0292 1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -3.5219 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8667 3.9887 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 2.0370 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0037 1.7429 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 2.4584 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -5.6794 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -5.1725 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 -5.1195 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 3.5318 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 38 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17191 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 7 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 0.09 11 0.1 12 0.4 13 0.4 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 0.37 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.68 30 0.4 31 0.15 32 0.15 38 0.4 4 -0.87 5 -0.87 6 0.09 7 0.09 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 6 7 8 11 14 15 rings 6 6 7 9 10 12 13 rings 6 9 10 16 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0000432700000001 > <PUBCHEM_MMFF94_ENERGY> 88.7233 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.866 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18055049199347324368 10411042 1 17402048298069719610 10493431 412 18411984671634605601 10967382 1 17979071587771658059 1100329 8 17833270101120315915 11135609 187 18337375081682506013 12107183 9 18263348245507776552 12173636 292 18411132550170428756 12390115 104 18270698535614496272 12788726 201 17973716180324052250 13140716 1 18337108943237112450 13583140 156 16734089164345723984 138480 1 17618503181818685722 14508225 48 17478319198620613582 14790565 3 18411707581856869113 15042514 8 18121501516495877362 15196674 1 18339078164800118185 15442244 35 17260184390010277187 16087824 20 18194964274395931127 16945 1 18267019646874775187 19591789 44 18411419484050461850 20101258 96 17543924850226759114 20510252 161 18343024431747679617 21267235 1 17980486655289798071 221490 88 17833278519424865347 22182313 1 18267326316171985078 2255824 54 18123187901028790154 2334 1 18411416202484626531 23366157 5 17900546674617966939 23557571 272 18056210291709378204 23559900 14 17906727012313475586 2748010 2 18338526252432768559 3091708 16 9265590534725041570 335352 9 17834956369351495607 350125 39 18265615382148619088 394222 165 18187359888051050706 474 4 18266737987129977512 5104073 3 18191592943583928585 5939293 188 17473820628584159763 633830 44 18128817447628438909 7364860 26 17979916008159065290 7808743 9 18265894838575668496 84936 182 18128810842026831448 9709674 26 17905611004412862163 9981440 41 18409162195115436355 > <PUBCHEM_SHAPE_MULTIPOLES> 425.18 7.46 5.07 0.63 1.6 5.07 0.01 -8.49 0.13 2.12 0.33 0.12 -0.09 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 937.122 > <PUBCHEM_SHAPE_VOLUME> 227.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042517: disperse blue 3
