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Showing structure for CHEM044597: N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea
89166893 -OEChem-10101915533D 41 41 0 0 0 0 0 0 0999 V2000 1.5396 0.8123 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -2.5005 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 1.4618 0.8287 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.2630 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 2.1420 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 1.1965 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 2.7437 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 3.2794 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -0.1536 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1448 1.6870 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.0130 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 0.8426 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 0.8275 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -0.5225 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -2.4208 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.4472 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -3.2587 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -1.9253 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -3.0144 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 3.2955 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 4.0159 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 2.9323 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 3.8361 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 1.9626 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 3.4345 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 1.4153 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -0.5407 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.7320 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 1.2098 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -1.1766 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2931 0.3303 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -0.3052 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 -0.0017 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -2.9139 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -3.1862 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -4.3184 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -2.4405 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -2.0802 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -4.0647 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -2.4569 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -3.4432 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 89166893 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 6 65 38 19 76 25 64 37 68 26 66 36 54 80 12 32 35 20 31 59 63 30 49 29 7 52 23 62 56 75 28 21 34 41 15 16 11 57 44 55 2 73 22 3 46 61 39 71 70 17 77 18 81 13 33 82 43 67 42 9 69 72 27 58 5 79 78 4 45 47 24 74 50 8 60 51 10 53 40 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 -0.15 11 0.03 12 0.69 13 -0.15 14 -0.15 15 -0.17 16 0.3 17 0.14 18 0.28 19 -0.3 2 -0.68 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.37 39 0.15 4 -0.73 40 0.15 41 0.4 5 0.44 6 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 3 5 7 8 hydrophobe 6 6 9 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0550942D00000001 > <PUBCHEM_MMFF94_ENERGY> 51.3218 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.575 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 17984668227049518143 114674 6 17688872355498893770 12363563 72 17918272047745853940 12506688 2 18268717297196537498 12553582 1 18269003136060779614 12788726 201 18057889047911303752 13140716 1 18413111632329707794 13631057 29 18411427232820356006 14022347 108 17026546295560677795 14115302 16 18334861601620553589 14178342 30 16756627336017955435 14251705 54 18265901435196866662 14790565 3 18050852109243640105 14863182 85 16820809115180651335 16120349 306 17470433042208048858 16752209 62 18049426063841221928 16945 1 18262507200052715765 20645477 70 17688297306928313895 20832881 197 18201145582389532005 21285901 2 17179366368649329039 21665056 4 17977670805568036552 22802520 49 18119238713223542157 23526113 38 18199729488274059425 23559900 14 18411407411525400288 2748010 2 17831278864319198533 3027735 51 17833536908435064357 3084891 72 18195800778582546493 81228 2 17916041065475634952 8809292 202 18341331098136808780 9709674 26 18271246002637862638 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 6.13 4.27 1.24 4.95 0.95 -0.21 5.09 1.17 -0.69 -1.15 -0.33 -0.6 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 751.879 > <PUBCHEM_SHAPE_VOLUME> 215.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044597: N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea
