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Showing structure for CHEM043015: 1-chloro-4-(n-propoxy)-5-thioxanthen-10-one
5212856 -OEChem-10101914523D 33 35 0 0 0 0 0 0 0999 V2000 -0.6612 -4.0149 -0.2795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 1.5222 0.2743 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 0.5829 0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -2.0422 -0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -0.1729 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -1.2483 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 0.2343 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -0.4267 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -1.0725 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 1.4173 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -2.5568 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 0.7246 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -1.7274 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 2.1860 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -2.7935 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 0.2622 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 2.6152 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 1.4578 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 2.6357 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 2.4169 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 0.3979 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 0.1039 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -1.9258 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 2.8069 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 2.5153 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 -3.8007 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -0.6430 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 3.5541 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 1.4671 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 3.5705 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 2.1328 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 3.4745 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 1.8332 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5212856 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 6 8 2 9 10 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.1 11 0.18 12 0.28 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 5 0.1 6 0.09 7 0.09 8 0.08 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 6 2 5 6 7 9 10 rings 6 5 6 8 11 13 15 rings 6 7 10 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 004F8AB800000001 > <PUBCHEM_MMFF94_ENERGY> 67.2079 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.474 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17983831640730152552 10411042 1 17329990708268801634 10493431 412 18410576214334865081 10498660 4 18411416245629439380 10616163 171 18411697673498497419 10871710 139 18266458887333322813 10967382 1 17765146177450084587 1100329 8 17833270096904333419 11135609 187 18336812153198568525 12173636 292 18340197578984486804 12390115 104 18270415969515482985 12553582 1 17980185706631245671 12788726 201 17973434700899568858 13140716 1 18267291054395578827 13583140 156 16807834465455372738 138480 1 17690842263697185690 14123255 52 18410013238854161620 14767858 380 18268694160814298149 14790565 3 18412551985328008433 14840074 17 17168435968817420596 15196674 1 18268143163665404393 15342168 16 18334856095525162629 15442244 35 17190093826627592587 15536298 74 17984411950060025283 16945 1 18196920274482472531 18785283 64 18192997006493665026 19591789 44 18412543197639440451 20510252 161 18270683189511231243 21267235 1 18126004854536210147 2255824 54 18122624955333536434 23227448 37 18267588103340520500 2334 1 18340476811872425603 23366157 5 18045501915416014210 23557571 272 18056209196307958500 23559900 14 18053652577874339155 25147074 1 18336808854357417978 2748010 2 16827825601119865398 335352 9 17764865801784567847 350125 39 18265893567085383592 394222 165 18188204308638918010 44154327 71 18410572842827592780 458136 41 18269846315260336113 474 4 18261952955602052920 5048184 11 18410294718136603440 5104073 3 18194682571415857977 6034566 193 18265917858951801561 633830 44 18200030625500015429 7364860 26 18053660274461410826 7808743 9 18337390573455131232 9709674 26 18052256194519484451 9981440 41 18335416911212069674 9999458 23 18118970191393722086 > <PUBCHEM_SHAPE_MULTIPOLES> 405.57 8.44 4.32 0.77 5.12 2.8 0.04 -9.56 1.57 0.5 0.43 0.36 -0.09 -1.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 862.42 > <PUBCHEM_SHAPE_VOLUME> 226.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043015: 1-chloro-4-(n-propoxy)-5-thioxanthen-10-one
