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Showing structure for CHEM008298: Cinidon-ethyl
5851439 -OEChem-10091916393D 43 45 0 0 0 0 0 0 0999 V2000 3.1394 3.3284 0.0816 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -0.0430 2.4256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 2.0599 -0.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -1.6757 0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0636 -1.1922 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -1.5649 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0648 0.4352 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -1.3486 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 -2.2188 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 0.0365 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -2.4137 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2739 -0.0648 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 -1.1492 0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 0.9766 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -0.8631 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 1.1186 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 0.4011 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 2.5066 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 1.0672 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 3.1727 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 2.4531 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 0.2680 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -0.2699 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -1.0757 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -1.9572 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -1.9872 -2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2172 0.6814 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 0.4999 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 -3.1788 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 -2.7792 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1270 -1.8644 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4663 -1.2300 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2544 -1.7442 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -3.1965 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -0.6755 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 3.0956 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 4.2524 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 0.1221 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -1.4947 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 -2.9783 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -2.5649 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 -2.4303 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 -0.9714 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 24 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5851439 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 24 9 15 22 23 20 4 8 21 2 18 14 12 11 7 16 3 13 5 10 6 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 10 0.14 11 0.14 12 -0.12 13 -0.12 14 0.62 15 0.62 16 0.12 17 -0.15 18 -0.15 19 0.03 2 -0.14 20 -0.15 21 0.18 22 -0.18 23 0.15 24 0.71 25 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.43 6 -0.57 7 -0.24 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 7 12 13 14 15 rings 6 16 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0059492F00000001 > <PUBCHEM_MMFF94_ENERGY> 56.6469 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410292506107763324 10622 236 17341512404970142327 10883706 89 13397528757997849894 12107183 9 18340494361847464337 12342043 65 17559679435183546502 12403259 118 11599709693038807040 12403259 226 18263072362093759597 12516196 113 18411975879994539976 12895836 83 13479140115706088435 13009979 54 18059305296071034680 131258 43 17988380212933815228 13533116 47 18200311151283821737 13540713 4 18339906157175553728 13540713 5 18270422536647871672 13690498 29 18259990357374184583 14117953 113 18343864399214350479 14123256 34 18411426115358881471 14251740 57 18342736368612929096 14790565 3 17186156466951885121 14866123 147 18267304227804093641 14931854 50 17895192169139833898 15183329 4 18113618962843286215 15196674 1 18262513818839717169 15510800 12 17916308239139860206 17492 89 18194400232903274235 18222031 100 18342176657307428882 193927 3 18342177756534330528 20028762 73 18272645783571525943 20645477 70 18262794189271406529 21033648 29 17488439936876187008 21267235 1 18408608067557720195 21279426 13 18261100899248200557 21682296 61 18272655649458979583 23559900 14 18336260245046596729 25122255 55 18342177769361600015 2838139 119 7925632168211407722 3004659 81 18113899368694601334 335352 9 18335415752182692677 3411729 13 18118112800711996504 3421961 26 18338793524095030464 437815 12 18343023289286359023 465052 167 18271811245744909638 5104073 3 18341614862890641265 57816373 69 17346880074079756526 59755656 215 18336259046961834887 6823239 73 18408878551665537784 7970288 3 18336539426653547258 86090 222 17346332457745651542 8863177 126 17896892147682277747 960060 61 16950278507795261946 9709674 26 18044092578069510233 > <PUBCHEM_SHAPE_MULTIPOLES> 510.35 15.92 3.4 1.43 0.25 2 0.07 -15.26 -4.48 2 -0.41 2.68 -0.86 2.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 1081.378 > <PUBCHEM_SHAPE_VOLUME> 287.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008298: Cinidon-ethyl
