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Showing structure for CHEM003523: Dexmethylphenidate
154101 -OEChem-10221901543D 36 37 0 1 0 0 0 0 0999 V2000 -0.1941 2.1277 0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 2.7647 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 0.4805 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -0.2385 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3444 -1.7269 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 0.3962 -0.6743 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5803 -2.3586 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.5499 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -0.0732 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -0.2702 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 1.8986 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -0.7460 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -0.3797 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -1.3574 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -0.9911 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -1.4799 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 3.5038 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -0.1345 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -1.8457 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 -2.3017 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 0.2777 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 -3.3904 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -2.3989 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -1.9494 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -1.6559 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 1.4653 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.0610 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 0.4852 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -0.6480 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.0000 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.7320 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 -1.0856 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -1.9542 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 3.9891 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 4.0169 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 3.5447 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 154101 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 9 11 7 3 5 10 13 6 4 14 8 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 2 -0.57 26 0.36 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 4 0.27 6 0.2 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 6 10 12 13 14 15 16 rings 6 3 4 5 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 000259F500000001 > <PUBCHEM_MMFF94_ENERGY> 33.6812 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18270130010750917260 10618630 7 18410293584212314446 108231 29 18336266846342648706 11578080 2 17272819144350006481 11582403 64 16098743220940289077 12506688 2 18334862765524951018 13132413 78 18201166519864671617 13134695 92 18271517706363586181 13275264 69 18201439112690466512 13533116 47 18050579731624860835 14817 1 13413875033890264845 15906896 17 17839462185287517993 16945 1 18115880761377467679 17841504 4 18339365291911293635 19591789 44 17181389512639947180 200 152 18410285896131378750 20201158 50 18113898273098645803 20361792 2 18273210911041041991 20645477 70 17971746929397693223 21041028 32 18341060674417100801 21061003 4 18410014372662120299 21296965 67 18409445886437825767 21501502 16 18120656829962850938 21524375 3 16907220799275786705 21731228 192 17262167925797779264 22112679 90 17915488105837339441 23175994 123 18261115175207938895 23388829 49 18343306997651325388 23419403 2 17180462370750493356 23526113 38 17895461618329006211 23557571 272 18341052896073026822 23558518 356 17765153869319605085 23559900 14 17895744111593040618 2748010 2 18337381669460042438 3286 77 18192434280506251503 3729539 64 17391952475018853212 458136 41 17469625343447571433 5104073 3 18051119304240043522 5493415 88 18189055459282203779 568465 68 18117285954365056122 7364860 26 18124031492750837657 77492 1 17560526221564943215 81228 2 18120384159025285009 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 5.78 3.17 1.21 1.27 3.32 0.07 -4.83 0.14 0.43 0.78 -0.78 0.35 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 692.03 > <PUBCHEM_SHAPE_VOLUME> 188.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003523: Dexmethylphenidate