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Showing structure for CHEM060590: 5-(2-Naphthyl)thieno[2,3-d]pyrimidin-4-ol
693952 -OEChem-09192611373D 30 33 0 0 0 0 0 0 0999 V2000 3.2066 -2.3145 0.4311 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.0977 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 2.0037 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -0.0361 0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -0.9087 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -0.6270 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 0.0039 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -0.0665 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -0.3439 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -0.0762 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -0.6366 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -0.6261 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.3632 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -2.2060 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 1.4471 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 0.2209 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 0.2015 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7028 0.4946 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 0.4849 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 1.2505 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -0.3367 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -0.8542 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -3.1049 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.3759 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 0.2342 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.1996 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 3.0091 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 0.7155 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2566 0.6981 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 1.8605 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 2 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 693952 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.08 11 -0.15 12 0.17 13 -0.15 14 -0.11 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.45 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.49 30 0.06 4 -0.58 5 -0.05 6 0.05 7 -0.09 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 donor 5 1 5 7 12 14 rings 6 3 4 7 12 15 20 rings 6 6 8 9 10 11 13 rings 6 8 10 16 17 18 19 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> 4 > <PUBCHEM_CONFORMER_ID> 000A96C000000001 > <PUBCHEM_MMFF94_ENERGY> 55.0741 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18412831286881546203 10498660 4 15984828090878921547 11089746 13 17703785942639873688 11370993 144 18114467743365738955 11471102 20 18408319978220519390 11552529 35 18267309909903609323 11640471 11 17917434258365945052 11796584 16 15410901756233357438 12107183 9 17693945094395928571 12236239 1 17917989473130881998 12633257 1 17676763270811878768 12644460 14 18335698321785434362 13140716 1 18263638649346948802 13583140 156 18410295856677067707 13631057 29 18126557062755890711 13675066 3 17603869987965579863 14386348 63 17385444301962477379 14739800 52 16916483953164572354 15342168 16 18262805193193864484 15653759 3 16805320002537388988 16752209 62 16629949027900507831 1813 80 17841722803197206814 18186145 218 18411982472874886294 18785283 64 17605567741108880868 19049666 15 17387679527349687446 200 152 18342451548125739527 20157964 124 18411417268448425087 204376 136 18408605889413565946 20511986 3 17845918684922006305 20600515 1 15647062589797574295 20645476 183 17846492677721519247 20645477 70 18335693897658077814 20715895 44 17554617188960071233 21033648 29 17822279189615461013 21041028 32 18266455395925856944 21065201 7 15864350186423388851 22122407 14 18342190946864921673 22854114 59 18186802486936918515 23184049 59 18410857642203812790 23402539 116 15769772442248395065 23557571 272 16515681096203466126 23559900 14 16226607356000104386 2838139 119 15911616169057770472 3472631 163 16773794822457871849 4340502 62 18335711550543311995 4409770 3 15391512611148395495 474 4 18340204188986465544 4990 188 13254795720356946767 5104073 3 18337946891572801378 542803 24 17846780706485779787 602551 16 15791737429059833776 633830 44 18201729443868713830 7495541 125 16443069417446550252 77492 1 17917703600113032534 8272917 22 18341052921494833134 9981440 41 16835976822367616616 > <PUBCHEM_SHAPE_MULTIPOLES> 399.61 10.16 1.83 1.31 3.47 0.07 -0.14 -2.44 2.07 -2.86 0.05 1.66 0.1 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 898.705 > <PUBCHEM_SHAPE_VOLUME> 211.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060590: 5-(2-Naphthyl)thieno[2,3-d]pyrimidin-4-ol
