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Showing structure for CHEM045927: 2,5-dimethyoxy-4-(i)-propylthiophenethylamine (2C-T-4)
44350070 -OEChem-10101916453D 38 38 0 0 0 0 0 0 0999 V2000 2.6607 -0.7459 -1.0832 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -2.0293 0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 2.0131 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2873 1.0369 0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 0.2885 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 0.6317 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -1.0279 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -0.3182 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.3014 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 0.9981 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 -0.2156 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.3312 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 0.6759 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.2549 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 0.0021 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 -3.3451 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 3.3205 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -0.0976 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 1.5998 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 2.3038 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 0.7366 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 -2.3375 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -0.2944 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 1.4106 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -2.2350 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -0.9487 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -1.3735 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 -0.9183 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 0.3369 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 0.7727 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 0.3449 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9344 1.0038 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 -4.0125 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.6957 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 -3.4187 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 3.9992 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 3.3878 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 3.6662 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44350070 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 17 28 22 25 11 4 15 6 27 5 24 26 8 21 13 19 20 18 9 2 14 1 23 12 10 16 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.33 10 0.08 11 0.23 12 -0.15 13 0.27 16 0.28 17 0.28 2 -0.36 20 0.15 22 0.15 3 -0.36 31 0.36 32 0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 0.1 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 11 14 15 hydrophobe 6 5 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 02A4BA7600000003 > <PUBCHEM_MMFF94_ENERGY> 56.4699 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17275387586427352826 10906281 52 18200051576150356124 10967382 1 18339648840850877566 11132069 177 18411702080351110446 11401426 45 18342455907364655181 11578080 2 17606092182743995428 11680986 33 18198620119495866048 12011746 2 18272090461769360316 12251169 10 18410577292529515728 12382932 28 18412547591781634122 12507560 14 18337947883493565449 13140716 1 18340213010775458185 13214271 11 18272930557504346398 13380535 76 18271811202816627799 13583140 156 17822301209907155881 13760787 19 18187089481395095062 14022347 108 18265353723855723726 14466204 15 18193837038142148001 14790565 3 18339091371297701813 14911166 2 18339933636090476885 14993402 34 18411421674272623796 15099037 51 18409450267341397573 15375462 189 18040715870723908538 16945 1 18341349811251178101 17349148 13 18130782378218188575 193761 8 18124319564744619453 20510252 161 18127412246357091760 20511035 2 18058723757451156732 20600515 1 18271819994878530580 21029758 11 18272089357535893465 21501502 16 18194406812333605837 21650355 55 18337657647453601066 23184049 29 18195249055499881830 2334 1 18052546752781846309 23366157 5 17898851515904672780 23402539 116 18272080565995853469 23419403 2 16833681965142329925 23557571 272 17274825804373018919 23558518 356 17973728274619206011 23559900 14 18272379642218295094 23622692 118 18126560356462615039 25147074 1 18196946684483801749 2748010 2 18197794399285087981 34934 24 18408602565604348182 350125 39 18266467692454109667 352729 6 18271259304040730255 4072396 5 18191015716863282859 5902787 121 18337390543252800786 59554788 191 18270119144320349438 69474 34 18341883100720187952 7364860 26 18053948634782399888 74978 22 18337954600927865933 81228 2 18055654823219857464 90316 7 18336535024554181192 > <PUBCHEM_SHAPE_MULTIPOLES> 336.98 8 2.91 0.92 0.15 0.04 0.11 -0.45 0.84 0.83 -0.1 -0.59 0.2 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.698 > <PUBCHEM_SHAPE_VOLUME> 205.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045927: 2,5-dimethyoxy-4-(i)-propylthiophenethylamine (2C-T-4)
