PC-Compounds ::= { { id { id cid 3672772 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 2, 7, 8, 5, 7, 6, 8, 31, 32, 9, 11, 10, 12, 13, 15, 16, 14, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 3, bottom 9, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 4, bottom 10, below 12, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3769, 10, -3 }, { 73671, 10, -4 }, { 4769, 10, -3 }, { 63671, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3294, 10, -3 }, { 3294, 10, -3 }, { 7842, 10, -3 }, { 7842, 10, -3 }, { 4232, 10, -3 }, { 5079, 10, -3 }, { 53059, 10, -4 }, { 6904, 10, -3 }, { 60571, 10, -4 }, { 58301, 10, -4 }, { 48059, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 2, 10, 0 }, { 9136, 10, -3 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 616, 10, -3 }, { -616, 10, -3 }, { -1116, 10, -3 }, { 1116, 10, -3 }, { 1482, 10, -3 }, { -1482, 10, -3 }, { 10146, 10, -4 }, { 2175, 10, -4 }, { -10146, 10, -4 }, { -2175, 10, -4 }, { -1426, 10, -3 }, { -1653, 10, -3 }, { -806, 10, -3 }, { 1426, 10, -3 }, { 1653, 10, -3 }, { 806, 10, -3 }, { 1172, 10, -3 }, { 2019, 10, -3 }, { 1792, 10, -3 }, { -1172, 10, -3 }, { -2019, 10, -3 }, { -1792, 10, -3 }, { -56, 10, -2 }, { 56, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 7, 8 }, aid2 { 11, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 146, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07038000000000000000000000000000000000000000000 00000000000000000000001A00000C000008048080000208000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroperoxy-2-(1-hydroperoxy-1-methyl-propyl)peroxy-buta ne" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroperoxy-2-(2-hydroperoxybutan-2-yldioxy)butane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(dioxidanyl)-2-[2-(dioxidanyl)butan-2-ylperoxy]butane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-hydroperoxy-2-(1-hydroperoxy-1-methyl-propyl)peroxy-buta ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H, 5-6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WFUGQJXVXHBTEM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 13, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "210.11033829" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C8H18O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "210.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)(OO)OOC(C)(CC)OO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)(OO)OOC(C)(CC)OO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 774, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "210.11033829" } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }