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Showing structure for CHEM060316: 1-(3-{[(4-Hydroxypyrimidin-2-yl)thio]methyl}-4-methoxyphenyl)ethan-1-one
2798614 -OEChem-09192606513D 34 35 0 0 0 0 0 0 0999 V2000 1.2171 -0.2246 -1.1446 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.7650 0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 3.0187 0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 2.4937 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 1.1319 -0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -1.2276 -0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -0.3694 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -0.2940 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -1.6029 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 0.8108 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 0.7574 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -1.6563 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -0.4761 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 1.9877 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -0.1477 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 2.0434 -0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -3.9803 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 1.3806 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 0.1522 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 -1.0326 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 0.5959 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.1488 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.7709 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 -2.5766 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9899 -0.5461 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1735 1.7552 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 1.3885 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 3.0643 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 1.9170 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -4.0679 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -4.1047 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -4.8017 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 0.2421 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -1.9414 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2798614 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 27 29 64 37 48 2 11 57 23 9 12 30 15 44 35 69 28 39 4 68 60 49 54 19 6 62 25 5 51 33 16 8 1 56 65 55 74 7 73 50 22 24 47 66 26 3 72 71 53 14 21 67 52 61 32 46 40 59 17 41 63 42 38 13 36 70 43 10 58 18 45 31 34 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.37 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.42 15 0.65 16 0.06 17 0.28 18 0.62 19 -0.14 2 -0.36 20 0.02 23 0.15 24 0.15 25 0.15 29 0.37 3 -0.57 33 0.15 34 0.15 4 -0.57 5 -0.49 6 -0.62 7 -0.14 8 0.37 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 6 15 18 19 20 rings 6 7 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 6 > <PUBCHEM_CONFORMER_ID> 002AB4160000001B > <PUBCHEM_MMFF94_ENERGY> 58.8852 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18410292514659832705 10319926 262 18340475747590688986 10411042 1 17762056945066818003 11370993 70 18412545388231478246 11405975 8 18408322190323907938 12107183 9 18191297187946187130 12173636 292 18410013234617158535 12403259 118 18269262629938116992 12500047 106 18411698798648118570 12633257 1 18262508209548884840 12788726 201 17754196475882712635 13167823 11 18334293201891645146 13583140 156 17916583284238590186 13675066 3 17967260784031564696 13911987 19 16630248116490671304 14251764 38 18201442419931893784 14508225 48 17838606014323880679 14790565 3 18197505017532944993 15042514 8 18191314977785668571 15196674 1 18410856568557018644 15375358 24 18272937106949645118 17539 30 18198052793519753855 17844677 252 18337962289320421280 20554085 129 18126822942668692561 20645477 56 18408610236030830101 20645477 70 16916802751306975078 20715895 44 18267866081818297457 21065198 57 18410857685586060766 21065199 12 18338802320567698162 212916 134 18340473470282049787 21315764 268 18334008354801540133 21859007 373 17678723541157177132 22224240 67 18339657655331674873 23402539 116 18413101749762654749 23557571 272 18272100430256618100 23559900 14 18200879457525931414 283562 15 18410855486953487923 2838139 119 18265326214806945085 351380 180 18341892957253147220 4073 2 18114466764567168690 4214541 1 18410012143637234800 5104073 3 18334296465876477400 5283173 99 18341892969985165832 559249 180 18335136454164024922 573450 72 18261667151541070034 6328613 192 18261405446942466412 633830 44 18128254485148402533 77779 3 18410857685480461802 9709674 26 18343029899653205670 9862522 239 17604417488947920981 9981440 41 18334862658947159267 > <PUBCHEM_SHAPE_MULTIPOLES> 387.87 12.36 3.39 0.79 10.12 1.78 0.12 -7.88 -0.12 -3.42 -0.36 0 -0.09 0.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 807.784 > <PUBCHEM_SHAPE_VOLUME> 222.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060316: 1-(3-{[(4-Hydroxypyrimidin-2-yl)thio]methyl}-4-methoxyphenyl)ethan-1-one
