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Showing structure for CHEM022047: Methylhydroxygliclazide
192219 -OEChem-09042101043D 44 46 0 1 0 0 0 0 0999 V2000 -1.8740 2.3677 0.1377 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.8817 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 2.7021 1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 3.3165 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -3.7360 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.2001 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 0.8602 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 1.8416 -0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1209 -0.0331 -0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4661 -1.3859 -0.8762 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6591 -0.1890 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 -2.2716 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 0.9904 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 -1.0420 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 -1.3098 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 1.1590 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 0.8822 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 0.6234 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 0.0044 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -1.4450 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -0.5492 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4816 -1.1682 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 -2.6993 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 0.2211 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -1.8556 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 0.7339 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 -0.4942 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -2.8734 0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -2.9633 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 1.8098 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 1.4228 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -0.8865 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -1.8333 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -1.7781 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -0.9356 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.1157 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3515 2.0711 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 1.3033 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.1997 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -0.7556 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -1.8599 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 -3.0168 1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 -2.5668 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -3.7571 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 5 23 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 192219 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 102 31 60 117 103 78 63 46 56 19 101 29 115 114 95 79 92 72 89 99 96 98 27 6 113 91 110 5 2 14 52 66 55 116 13 74 108 30 104 43 61 49 18 48 47 81 50 84 65 106 118 25 11 97 8 23 82 45 17 77 70 86 24 20 64 75 87 4 111 57 107 109 26 54 94 16 38 58 10 62 39 21 76 53 71 33 9 44 90 93 68 37 34 88 100 22 59 42 35 80 83 36 12 32 85 112 73 3 40 105 7 15 67 28 41 51 69 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.45 13 0.27 14 0.27 16 0.87 17 -0.01 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.42 3 -0.65 36 0.37 37 0.42 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 44 0.4 5 -0.68 6 -0.55 7 -0.42 8 -0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 5 9 10 11 12 15 rings 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0002EEDB00000001 > <PUBCHEM_MMFF94_ENERGY> 33.7306 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.427 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17702400450720468753 11405975 8 18339083670748231984 11796584 16 18337950091370499638 12390115 104 8790612537207764935 12523318 42 18340476777575672704 12596602 18 18334007303188082418 12633257 1 15769497642104257359 13103583 49 17702686452602887867 13167823 11 18260551070161392440 13583140 156 17488447595330701120 13631057 29 18411422829998556612 13944108 23 8498776840727853831 14251751 18 18410567384261698690 14251764 30 17751657657038293395 14347332 77 18260826012371604619 14848178 5 18410007724026482806 14866123 147 18412269411782967297 14950920 106 15123519051364078934 15183329 4 15140952955078604514 15188451 53 18335972091701338794 15239154 128 10447633687562884392 15250474 111 18188206499151528458 15352361 1 18339365270347039807 17349148 13 17967542242129080104 17857418 61 18040712529165427592 20621476 91 18271231824629071738 20626108 58 18261388915333716704 20775530 9 17839182158111016535 20843269 155 18409161147239069090 21054139 6 18186240624333202058 21728266 224 18261387823952866888 23403322 49 18408325510175222533 23559900 14 18410281523918254281 25122255 55 18268435642274909862 27216 239 10303814281184548733 2838139 119 7853582266306997447 329604 57 18409168843777544470 339767 52 18409719656132671494 439807 62 18041841830845449171 463206 1 18191592054467935259 5104073 3 18200873955704012944 5924683 9 18411137996157337217 59682541 52 15213560309204562067 633830 44 16082516370592345628 6431902 208 18408885161156592742 7970288 3 18266178525291991159 90127 26 16343136893179312384 > <PUBCHEM_SHAPE_MULTIPOLES> 438.76 14.06 3.3 1.3 8.33 0.41 -0.27 10.04 -0.09 -4.59 0.05 0.36 -0.01 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 913.914 > <PUBCHEM_SHAPE_VOLUME> 251 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022047: Methylhydroxygliclazide
