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Showing structure for CHEM060865: CP 47,497-C8-Homolog C-8-hydroxy metabolite
95566196 -OEChem-09192615243D 61 62 0 1 0 0 0 0 0999 V2000 -4.2104 4.2106 0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -0.4978 -2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 3.8064 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 0.6480 -0.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3528 2.0217 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 0.0793 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 2.9961 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1337 1.0598 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 2.4230 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 -3.0902 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -0.3233 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -2.5498 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 -2.1068 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -0.8466 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -1.2433 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -0.6917 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.7383 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -3.4366 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -4.4254 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.5835 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 -0.8523 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 0.4576 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 0.8864 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 2.1800 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6988 2.6164 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 0.8192 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 1.9360 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 2.4464 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 -0.1497 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2158 -0.8662 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 3.2264 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 1.1750 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0446 0.6521 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 3.1201 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 2.3410 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -2.4042 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.3192 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 -1.3508 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -0.4340 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -0.2975 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -2.1369 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -3.9400 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -2.5564 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -4.1207 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -4.8302 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -4.3130 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -5.1809 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -1.8370 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -1.6567 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 -0.7563 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 4.8195 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 1.2532 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 0.3459 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6714 1.0326 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 0.0890 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -0.9572 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 2.9860 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 2.0490 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4626 1.8415 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 2.8121 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0018 4.0459 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 25 1 0 0 0 0 3 61 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95566196 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 101 97 13 102 36 63 106 7 58 28 54 79 61 12 44 103 25 85 38 15 107 77 65 26 42 50 46 74 72 24 112 105 108 95 8 86 83 113 93 73 100 99 33 96 31 90 81 48 20 56 35 92 51 109 22 59 84 75 82 89 21 111 104 3 94 80 43 110 45 16 52 98 66 67 27 40 9 14 78 55 32 47 37 34 87 29 76 71 41 2 39 19 70 10 64 88 62 53 23 49 68 30 4 57 91 18 6 5 11 69 60 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 10 0.14 11 -0.14 13 -0.14 14 0.08 16 -0.15 17 -0.15 2 -0.53 20 -0.15 25 0.28 3 -0.68 4 0.14 40 0.15 41 0.15 48 0.15 51 0.4 56 0.45 61 0.4 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 1 3 donor 3 10 18 19 hydrophobe 6 11 13 14 16 17 20 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 29 > <PUBCHEM_CONFORMER_ID> 05B2397400000001 > <PUBCHEM_MMFF94_ENERGY> 52.7699 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 18408606980398049685 10794284 68 18059573663814912423 11135609 201 18335697264917180040 11273773 42 18342170094096507709 12633257 1 16226060993341937198 12895836 83 17704062997636255367 12895837 130 18271526524052770948 12988421 55 17968361438674893118 13885169 86 18335145327650867436 14251764 75 18410858724646432240 14429114 114 18339078177210851184 14565420 104 18187364285945061266 14739800 52 18265052431778388539 14790565 3 18411420579378132456 14849402 71 18117838790288252106 15064981 113 16988573364626352596 15142526 21 18261114023877525363 15475509 8 13614521836290309475 15685185 35 18337388365383271852 15803439 3 16917071092395085886 16126227 98 18339082691479344352 17492 89 9222356634104541221 18393751 57 18040154023923363667 19246450 95 7996874040923741303 19438510 23 18259983803961005248 20691028 202 18336827593627044308 20775438 99 10157115184411436956 21033648 29 18187373159906520606 21307412 95 12535344623417767749 21344244 181 12390351995446913277 21365058 113 17265828221450347254 21401589 2 18040991865021889706 21424621 283 18410012148275216944 21756936 100 18340202003075296566 23522609 53 17487625113968987225 23559900 14 17478892685015177967 23569914 152 8357405901216471121 23569914 2 16808667891370841589 245318 6 17823720692093014052 270888 7 18410292523655793304 2748736 6 18409440397934130896 2838139 119 18339642244124184158 3246875 12 18408326605360592131 34797466 226 17986395486802023543 393628 179 18270386309178855384 5219985 13 18410856564536384126 56633871 153 11169916108390412608 5718773 13 9295291629910841940 57634706 229 18262530294360437338 5776283 40 18271242858627538976 58260988 647 10519689121364177445 6327066 14 18410292549441460438 6712543 237 15285355119916096104 7288768 16 18186521025077582546 7808743 9 18410289250806571306 7970288 3 9151175346555106512 > <PUBCHEM_SHAPE_MULTIPOLES> 496.88 17.37 5.45 1.26 27.33 0.35 -0.31 30.05 0.26 3.5 1.15 -0.64 -0.75 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1000.962 > <PUBCHEM_SHAPE_VOLUME> 290 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060865: CP 47,497-C8-Homolog C-8-hydroxy metabolite
