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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044899: (S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
688344 -OEChem-10101916023D 37 38 0 1 0 0 0 0 0999 V2000 -1.9218 -1.0308 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 -1.7349 -0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 0.2619 0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -0.4676 0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5603 0.7141 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 0.4404 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.5739 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -1.8785 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.6789 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -0.4614 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 1.2894 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 1.1489 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -0.9305 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.6819 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -0.7955 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 1.5521 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 0.3155 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.4218 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 1.6397 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 0.8145 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -1.7597 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -2.7664 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -2.0618 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 0.7066 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 2.2737 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 1.4470 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 0.8083 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 0.5437 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 2.0884 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 1.3916 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 -1.4963 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6540 -0.8191 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -1.5490 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.6512 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 -1.7533 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 2.4159 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 0.2164 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 10 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 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 688344 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 9 11 2 4 3 6 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.57 10 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.9 21 0.36 24 0.37 3 -0.73 34 0.15 35 0.15 36 0.15 37 0.15 4 0.33 5 0.14 6 0.3 7 -0.14 8 0.41 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 4 6 11 12 13 hydrophobe 6 2 4 5 7 8 9 rings 6 7 9 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000A80D800000001 > <PUBCHEM_MMFF94_ENERGY> 42.3934 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.542 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18409175397834438721 10980938 120 18409166593093348910 11089746 13 17775556542562646480 11471102 20 18408037399416017262 11796584 16 15626230100405513318 12107183 9 17762903160833639569 12236239 1 18130787854037818323 12507557 5 18408602565557122385 12644460 14 18114460072454188186 13214271 11 18113897169829549503 13675066 3 17967253091571161701 14943859 89 18131632304737799478 15188451 53 15285930229491267609 15196674 1 18409166610273185616 15239154 128 18409729560327158581 15342168 16 18042132122888443268 15375358 24 17894349973123012291 17834072 33 18411978096187121615 18186145 218 18410858745836191686 18222031 100 14924231564102385907 19784866 9 18410857633539876114 200 152 18341886412266060359 20645477 70 18412265000076620318 21709351 56 18334852826970264708 22854114 111 18408044008927658536 22854114 59 18186522111508726417 231179 274 18260544502792315694 23402539 116 16845570894311209257 23402655 69 18272933847396482420 23557571 272 14476953481086988929 23559900 14 18268146461704980826 2916195 48 17845928636762021736 293599 30 18336269041751392884 3268164 11 16200428040478291337 3545911 37 18410858775864123802 4214541 1 18408603673605547377 474 4 18335140933603502160 4921388 177 14836114503397967437 4990 188 17988935474172440558 5104073 3 18408322198228021451 542803 24 17846501430548239937 602551 16 15430331259855641608 633830 44 18059020471383271031 77779 3 18409167718533107515 8272917 22 18341056198623445174 90127 26 17749111067047341269 > <PUBCHEM_SHAPE_MULTIPOLES> 334.02 10.63 1.73 0.93 3.46 0.11 -0.02 -3.18 1.32 -0.68 -0.02 0.96 -0.13 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 697.361 > <PUBCHEM_SHAPE_VOLUME> 189.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044899: (S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
