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SummaryGeometryRelated PDB entries

IR0

Summary
Name:P8W48O184 polyoxometalate
Formula:O184 P8 W48
Formal charge:0
Formula weight:12016 Da
Component type:non-polymer
Ambiguous Chemistry Warning:The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/8HO4P.64H2O.88O.48W/c8*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*5H;64*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q8*-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;32*+1;16*+3/p-64
InChIKeyInChI1.06NPCCKDHTTLWWGE-UHFFFAOYSA-A
SMILES_CANONICALCACTVS3.385O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P@@]23O[W]45O[W]67O[P@]89O[W]%10%11O[W]1%12O[W]%13%14O[W]%15(O%12)O[W]%16%17O[W]%18%19O[P@@]%20%21O[W]%22%23O[W]%24%25O[P@]%26%27O[W]%28(O%18)O[W]%29%30O[W](O%19)(O%16)O[W]%31(O%20)(O%22)O[W](O%21)(O%17)(O%23)O[W](O2)(O%15)(O4)O[W](O3)(O%13)(O5)O[W]%32(O8)(O[W](O%10)(O%14)O[W]%33(O%11)O[W]%34%35O[W]%36%37O[P@]%38%39O[W]%40%41O[W]%42%43O[P@]%44%45O[W]%46(O%36)O[W]%47%48O[W](O%37)(O%34)O[W](O%38)(O%40)(O[W](O%39)(O%35)(O%41)O[W](O9)(O%33)(O6)O%32)O[W](O%44)(O%47)(O%42)O[W]%49(O%45)(O[W](O%46)(O%48)O[W]%50%51O[W]%52%53O[P@]%54%55O[W]%56%57O[W]%58%59O[P@@]%60%61O[W]%62(O%52)O[W]%63%64O[W](O%28)(O%29)O[W](O%26)(O%24)(O[W](O%27)(O%30)(O%25)O%31)O[W](O%60)(O%63)(O%58)O[W]%65(O%61)(O[W](O%62)(O%64)O[W](O%53)(O%50)O[W](O%54)(O%56)(O%65)O[W](O%55)(O%51)(O%57)O%49)O%59)O%43)O7
SMILESCACTVS3.385O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[P]23O[W]45O[W]67O[P]89O[W]%10%11O[W]1%12O[W]%13%14O[W]%15(O%12)O[W]%16%17O[W]%18%19O[P]%20%21O[W]%22%23O[W]%24%25O[P]%26%27O[W]%28(O%18)O[W]%29%30O[W](O%19)(O%16)O[W]%31(O%20)(O%22)O[W](O%21)(O%17)(O%23)O[W](O2)(O%15)(O4)O[W](O3)(O%13)(O5)O[W]%32(O8)(O[W](O%10)(O%14)O[W]%33(O%11)O[W]%34%35O[W]%36%37O[P]%38%39O[W]%40%41O[W]%42%43O[P]%44%45O[W]%46(O%36)O[W]%47%48O[W](O%37)(O%34)O[W](O%38)(O%40)(O[W](O%39)(O%35)(O%41)O[W](O9)(O%33)(O6)O%32)O[W](O%44)(O%47)(O%42)O[W]%49(O%45)(O[W](O%46)(O%48)O[W]%50%51O[W]%52%53O[P]%54%55O[W]%56%57O[W]%58%59O[P]%60%61O[W]%62(O%52)O[W]%63%64O[W](O%28)(O%29)O[W](O%26)(O%24)(O[W](O%27)(O%30)(O%25)O%31)O[W](O%60)(O%63)(O%58)O[W]%65(O%61)(O[W](O%62)(O%64)O[W](O%53)(O%50)O[W](O%54)(O%56)(O%65)O[W](O%55)(O%51)(O%57)O%49)O%59)O%43)O7
SMILES_CANONICALOpenEye OEToolkits2.0.7[O][W]123(O[P]45O[W]67(O[W]89(O[P]%10%11O[W]%12(O1)(O[W]1%13%14(O%10[W]%10(O8)(O1)(O[W]18(O9)(O%11[W](O%12)(O1)(O%13)(O[W]19(O2)(O4[W](O6)(O1)(O8)(O[W]12(O7)(O5[W](O3)(O1)(O9)(O[W]134(O[W]56(O[P]78O1[W]1(O3)(O2)(O[W]2(O7)(O[W]37(O[P]9%11O[W]%12(O5)(O[W]5%13%15(O9[W](O3)(O5)(O[W]35(O7)(O%11[W](O%12)(O3)(O%13)(O[W]3(O6)(O4)(O8[W](O2)(O3)(O1)(O5)[O])[O])[O])[O])(O[W]123(O[W]45(O[P]67O1[W]1(O2)(O%15)(O[W]2(O6)(O[W]68(O[P]9%11O[W]%12(O4)(O[W]4%13%15(O9[W](O6)(O4)(O[W]46(O8)(O%11[W](O%12)(O4)(O%13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O6)[O])[O])[O])[O])(O[W]123(O[W]45(O[P]67O1[W]1(O2)(O%15)(O[W]2(O6)(O[W]68(O[P]9%11O[W]%12(O4)(O[W]4%13(O%14)(O9[W](O6)(O4)(O%10)(O[W]46(O8)(O%11[W](O%12)(O4)(O%13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O6)[O])[O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O]
SMILESOpenEye OEToolkits2.0.7[O][W]123(O[P]45O[W]67(O[W]89(O[P]%10%11O[W]%12(O1)(O[W]1%13%14(O%10[W]%10(O8)(O1)(O[W]18(O9)(O%11[W](O%12)(O1)(O%13)(O[W]19(O2)(O4[W](O6)(O1)(O8)(O[W]12(O7)(O5[W](O3)(O1)(O9)(O[W]134(O[W]56(O[P]78O1[W]1(O3)(O2)(O[W]2(O7)(O[W]37(O[P]9%11O[W]%12(O5)(O[W]5%13%15(O9[W](O3)(O5)(O[W]35(O7)(O%11[W](O%12)(O3)(O%13)(O[W]3(O6)(O4)(O8[W](O2)(O3)(O1)(O5)[O])[O])[O])[O])(O[W]123(O[W]45(O[P]67O1[W]1(O2)(O%15)(O[W]2(O6)(O[W]68(O[P]9%11O[W]%12(O4)(O[W]4%13%15(O9[W](O6)(O4)(O[W]46(O8)(O%11[W](O%12)(O4)(O%13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O6)[O])[O])[O])[O])(O[W]123(O[W]45(O[P]67O1[W]1(O2)(O%15)(O[W]2(O6)(O[W]68(O[P]9%11O[W]%12(O4)(O[W]4%13(O%14)(O9[W](O6)(O4)(O%10)(O[W]46(O8)(O%11[W](O%12)(O4)(O%13)(O[W]4(O5)(O3)(O7[W](O2)(O4)(O1)(O6)[O])[O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O])[O])[O])[O])[O])[O])[O])[O])[O])([O])[O])([O])[O])([O])[O])[O]

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数据于2024-08-28公开中

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