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Showing structure for CHEM060245: 4-(2,3-Dihydro-1H-indol-1-yl)-6-phenylthieno[2,3-d]pyrimidine
2816831 -OEChem-09192605223D 39 43 0 0 0 0 0 0 0999 V2000 -2.5835 2.1184 -0.0689 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -0.0804 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 2.3139 0.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 3.5036 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.3352 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -2.2784 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -0.4153 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -1.6884 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 1.0946 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 1.0668 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.3150 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -2.2357 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 2.2876 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.2275 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 -1.4925 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -0.0179 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 0.4118 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -0.3704 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 3.4193 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 -0.7289 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -0.7675 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 -1.4857 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 -1.5241 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -1.8831 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -1.8377 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -1.1940 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 -3.3140 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -2.2192 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 1.2941 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -3.2157 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.0756 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0895 0.3392 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7317 -1.8956 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 4.3637 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 -0.4282 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -0.4972 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 -1.7656 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 -1.8340 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -2.4724 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 3 19 2 0 0 0 0 4 13 2 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2816831 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 8 3 10 7 6 9 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.08 11 -0.15 12 -0.15 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.01 18 0.05 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.37 6 0.14 7 0.1 8 -0.14 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 cation 1 4 acceptor 3 3 4 19 cation 5 1 10 13 16 17 rings 5 2 5 6 7 8 rings 6 18 20 21 22 23 24 rings 6 3 4 9 10 13 19 rings 6 7 8 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 002AFB3F00000001 > <PUBCHEM_MMFF94_ENERGY> 84.6284 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.768 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11383828299050516607 10042902 136 17703217537761644647 10319926 262 14548747239600184735 10369192 42 16913653874864986464 10411042 1 18411699876505457905 10616163 171 18194965128265390338 10622 236 17826218602434275122 10693767 8 18342730866464995823 11045515 52 18041563537827555996 11315621 136 18122900104029525351 11991303 11 17899976037433352317 12107183 9 18271257028256781273 12166972 35 17821736026671025918 12236239 1 17846223306189274291 12403259 327 14692568857454285062 12422481 6 17060063631410963735 12516196 113 18411699893717047099 12553582 1 18411972568379777067 12592606 108 18343018926866209159 12596602 18 17275386533801948843 12633257 1 13614230490760846686 12788726 201 18262795164213327851 13009979 54 17988934383435623865 13103583 49 17988375801489997857 13140716 1 17620467352237025153 13464513 79 18272653463093700950 13533116 47 18198340865876824243 13540713 4 18268408235772511489 13544653 18 18407760326580448341 13583140 156 14548737253584742057 13631057 29 18338800014307111472 13690498 29 18334290955713089301 13955234 65 18055070132036833609 14117953 113 18131346398352028359 14251764 30 17489316239576199238 14576447 43 18408322168669768530 14767858 380 18261688046968201196 14787075 74 18187372016970368978 14931854 50 18186522081492000094 15188451 53 16343409705438927303 15475509 35 14547921484450180445 15537594 2 18337118864964630347 15927050 60 17837214049260141684 17492 89 18122628258770496702 1813 80 18201728357342156301 18222031 100 18271796939161477359 19319366 153 18114177571123413194 19427546 20 18190746332151556004 19784866 140 18335138687219542243 20028762 73 17988639744205517655 20554085 129 11675158245298054789 20645477 70 18190448553942589425 20775438 99 17836622481877233023 21054139 6 18187647947629915450 21267235 1 18411427206206565642 21641784 216 18041295270143871164 221357 26 18334573555697008687 22182313 1 18266433525504642397 22950370 63 18412268311184785779 235170 7 16660357065464526399 23522609 53 18053700007267741537 23559900 14 17895756330711297909 2838139 119 12973602252703451230 2871803 45 18260264153018025698 3004659 81 18040432170616872426 314194 84 18410859875449981475 329604 57 18333735702072231278 335352 9 18339359670364067061 3421961 26 18340204197529200369 351380 3 18343864428899325847 3737641 26 18129108818189128942 46194498 28 17241045543240119349 463206 1 18337112370816381571 465052 167 18272375303652564047 484989 97 17896619460124303762 5104073 3 18271803476244296480 5309563 4 18411135844689945283 5486654 36 18409457964434547265 6058803 2 17900552168872720440 6669772 16 18050290572492611284 7970288 3 18342172263103211799 8863177 126 18044103573524184411 > <PUBCHEM_SHAPE_MULTIPOLES> 482.82 13.55 3.37 1.08 3.52 2.87 0.15 -12.44 3.33 -0.41 -0.46 0.49 -0.49 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1079.365 > <PUBCHEM_SHAPE_VOLUME> 257.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060245: 4-(2,3-Dihydro-1H-indol-1-yl)-6-phenylthieno[2,3-d]pyrimidine
