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Showing structure for CHEM060370: 2-(Methylthio)-5-[(2-thienylmethyl)sulfonyl]pyrimidin-4-amine
566159 -OEChem-09192607593D 29 30 0 0 0 0 0 0 0999 V2000 0.7419 0.4503 -0.7916 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 0.7546 1.6542 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 0.1704 0.3131 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.4739 -1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 1.8558 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -0.9453 -0.1561 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 1.4617 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 -2.0672 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -0.1567 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 0.3351 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -0.1780 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -0.8587 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 1.4745 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -0.8729 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -0.6369 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 0.2295 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 0.2361 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 -0.7783 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.4851 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -1.1716 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 2.4695 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.5330 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -1.0826 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 0.5784 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 -2.1340 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -2.3536 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -0.2765 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -1.7857 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 -0.8629 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 566159 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 52 13 50 30 46 23 55 41 9 31 44 56 3 8 60 28 16 37 47 34 58 4 38 24 26 29 54 39 59 12 14 40 11 48 25 33 19 21 45 53 2 6 27 35 5 17 7 51 20 22 42 15 32 57 43 10 49 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.2 10 -0.01 11 -0.14 12 0.41 13 0.16 14 -0.15 15 -0.15 16 -0.11 17 0.72 18 0.23 2 -0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 -0.33 4 -0.65 5 -0.65 6 -0.62 7 -0.62 8 -0.9 9 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 18 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 17 cation 3 6 8 12 cation 5 2 11 14 15 16 rings 6 6 7 10 12 13 17 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> 3 > <PUBCHEM_CONFORMER_ID> 0008A38F00000001 > <PUBCHEM_MMFF94_ENERGY> 44.5925 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.749 > <PUBCHEM_SHAPE_FINGERPRINT> 11796584 16 16805327695504396099 12119455 92 16702296854078824676 12236239 1 17385446505270033956 12251169 10 18412258454324629292 12507560 40 18201994409302387688 12596602 18 17603305968375625464 12633257 1 18059560413107288482 12892183 10 18334853866399907186 13288520 33 17530966869448845441 13533116 47 17489310733396574478 13675066 3 18411138030680242067 14251764 18 17632569466422934378 14252887 29 18409733924282846194 14341114 176 18201720652418786008 15042514 8 18339081618159877391 15375462 189 17603574219416738608 17834072 33 16081376262516443239 1813 80 17095526150135437966 187816 3 9511460035151868119 19141452 34 18272083933065895998 19784866 240 16443069400229764139 200 152 14418131803127939021 204376 136 16343698850462032148 20645477 56 18272362083769217064 20645477 70 13407063770363335312 20871999 31 8286211534947669839 21033648 29 18129080286847794257 21267235 1 18259993656099023298 21637258 2 16081365297702352643 22182313 1 18267308625570536511 2297311 6 18338525153327076140 23402539 116 18130496488268474477 23402655 69 11383841450092384865 23559900 14 18059850667429564482 23622692 88 18408039632482519901 26918003 58 17676488354703772873 2838139 119 14476684057735802979 2871803 45 7997975682469575464 3286 77 15863791720473548167 351380 180 16917344840018494832 351380 3 17022619784080245163 4259306 186 13334732431656644563 449060 50 18202275910180614968 465052 167 17167872975607961195 474 4 14476962311249715860 5104073 3 18267583683422923849 542803 24 15913608371566216539 57724786 102 16773510079396073808 633830 44 15482668000838121932 7495541 125 15574721325938544056 8272917 22 16056605326826827438 > <PUBCHEM_SHAPE_MULTIPOLES> 355.3 12.09 1.42 1.36 0.88 0 0.31 0.61 5.79 0.31 -0.25 0.07 -0.04 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.744 > <PUBCHEM_SHAPE_VOLUME> 211.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060370: 2-(Methylthio)-5-[(2-thienylmethyl)sulfonyl]pyrimidin-4-amine
