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Showing structure for CHEM059911: 4-(4-Chlorobenzylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
5939679 -OEChem-09192600053D 45 48 0 0 0 0 0 0 0999 V2000 -7.1528 1.0608 0.7058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -3.4484 1.5736 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -0.3364 -2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -1.9132 -0.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 1.5560 -0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.5949 0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -1.7495 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 -0.3197 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -2.4818 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 0.7692 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 1.9342 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 0.1958 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -0.9313 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 0.8758 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -2.2381 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 3.2056 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -0.7486 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 2.1409 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 3.2866 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 0.1248 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 0.3558 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -0.3700 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 1.2943 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -2.8212 2.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -0.1509 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 1.5133 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 0.7908 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 -2.2607 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.8509 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 -3.5444 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -2.4078 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -0.2814 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 2.1912 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 -0.0031 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3236 4.0981 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 2.2289 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.2592 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 0.7455 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8654 -1.1059 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 1.8633 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -3.4385 3.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -2.8681 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.7899 3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1479 -0.7213 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 2.2502 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5939679 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 39 13 23 33 15 36 11 2 41 34 37 45 26 19 28 4 47 44 3 43 12 17 42 32 6 24 10 46 48 20 7 35 30 27 31 14 49 21 16 9 25 18 22 40 5 8 38 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.18 11 -0.15 12 -0.3 13 0.62 14 -0.15 15 0.65 16 -0.15 17 0.19 18 -0.15 19 -0.15 2 -0.37 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.23 25 -0.15 26 -0.15 27 0.18 3 -0.57 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 44 0.15 45 0.15 5 0.03 6 -0.62 7 0.18 8 -0.18 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 24 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 13 15 17 rings 5 5 8 10 11 12 rings 6 10 11 14 16 18 19 rings 6 21 22 23 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005AA1DF00000001 > <PUBCHEM_MMFF94_ENERGY> 56.976 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.688 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18113343016079913934 11070050 100 17894631427157818747 11578080 2 17970651759781010014 12596602 18 15140681379959560533 12633257 1 18115570635043164602 13878862 14 18194939891528618541 14787075 74 18408887313129906215 14849402 71 18410576188897312276 15238133 3 18411975884806471696 15475509 84 17253142026466284753 1601671 61 17632295631781638788 20465049 17 18343311378745061108 20691752 17 18261937643975240076 21315764 371 14056726742120761636 23558518 356 17977089485949839118 23559900 14 16988284162602524063 238 59 18058731432757986490 2637199 183 18342455971441121824 392239 28 18409456890729555643 427121 178 18040433291286773738 474 4 18412257359218660693 57527573 199 17843097437560738048 5776283 40 18198069281857446592 5895379 119 16987446291375702041 633830 44 18270950358263277773 6442390 28 18114180882020601987 70251023 43 17699019392161746782 7288768 16 18048857882570376000 9777508 108 18116718602297471019 9981440 41 17123077969975849424 9999458 23 18335698334311308700 > <PUBCHEM_SHAPE_MULTIPOLES> 540.55 11.37 3.71 1.84 19.36 0.63 0.57 -6.39 -0.99 -3.53 2.34 -0.05 0.84 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1168.762 > <PUBCHEM_SHAPE_VOLUME> 302 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059911: 4-(4-Chlorobenzylidene)-1-[2-(1H-indol-3-yl)ethyl]-2-(methylthio)-4,5-dihydro-1H-imidazol-5-one
