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Showing structure for CHEM059438: 3-Hydroxy-N-phenyl-N-(piperidin-4-yl)propanamide
71749220 -OEChem-04282214493D 38 39 0 0 0 0 0 0 0999 V2000 -1.0584 1.9208 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 3.7344 -1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 0.0116 0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -1.1446 -0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.8130 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 -0.2242 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -0.9930 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 -1.0356 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 -1.7755 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -0.5917 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 1.3929 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.2417 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -0.5987 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 -1.1607 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 3.6911 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.1748 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -1.7368 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -1.7438 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -1.8138 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -0.1997 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 0.8156 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -1.5197 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -0.0321 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 -0.5528 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 -2.0365 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -2.8090 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9209 -1.8299 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -0.2091 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 2.2156 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 1.8251 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -0.1675 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -1.1558 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 4.1861 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 4.2546 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 -1.1820 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -2.1779 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -2.1922 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 3.3197 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71749220 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 13 29 25 23 3 22 14 28 17 19 24 20 18 27 26 16 4 5 11 15 7 12 2 6 8 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.12 11 0.57 12 0.06 13 -0.15 14 -0.15 15 0.28 16 -0.15 17 -0.15 18 -0.15 2 -0.68 28 0.36 3 -0.48 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.9 5 0.3 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 cation 1 4 donor 6 10 13 14 16 17 18 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0446CE6400000001 > <PUBCHEM_MMFF94_ENERGY> 54.7013 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.521 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17834110123371242460 10989021 7 18341898501960766440 11578080 2 17604137207666449428 116883 192 18342452591433884645 12363563 72 18410011022482511314 12532896 13 17474665053598674812 12553582 1 18339659874696259682 12707595 3 18334860549427568203 12759256 9 18198619019915406498 13681431 1 18339643454983117192 14181834 199 18057874947354075789 15501101 241 17489581273259845050 15502722 9 18048879885861458125 15906896 17 17684380455193041104 16945 1 18047177837445575768 17357779 13 18129924694449837477 1813 80 18342749502327754974 18785283 64 17828206823966909121 20097449 115 18410575088984485064 20361792 2 18341896285610227951 20600515 1 18412259549557250882 20645477 70 18195515112050506199 20671657 53 18408602569514369331 20711985 344 18121495761154797994 21041028 32 18341620325920067305 21296965 67 18341610408402678771 21304303 282 17251140979696580780 21524375 3 17185312586933453976 22112679 90 18196117497992491624 23114952 82 18116431634136248781 23175994 123 18408323276697659799 23402539 116 18341608175278452938 23419403 2 17899659553808478980 23526113 38 18188477081901168395 23557571 272 18268142059853359204 2748010 2 18341878676428781256 31174 14 18117847818008340379 3729539 64 17828511359356626348 458136 41 17615708652947305169 5845 1 17846213324036522872 5902787 121 18335418018928899483 6049 1 17822570637780246951 6138700 20 18193287514752229812 6442390 28 17119185230435519312 6786 2 16891770452917583405 7364860 26 18196093467439318048 81228 2 18196938768511117216 84936 31 18124877021334733645 > <PUBCHEM_SHAPE_MULTIPOLES> 348.73 5.94 3.52 1.39 1.06 5.5 0.13 -5.87 0.21 -0.8 0.66 0.2 -0.27 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.485 > <PUBCHEM_SHAPE_VOLUME> 197.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059438: 3-Hydroxy-N-phenyl-N-(piperidin-4-yl)propanamide
