PC-Compounds ::= { { id { id cid 123854 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 28, 31, 31, 31, 32, 32, 32 }, aid2 { 5, 11, 12, 19, 6, 13, 14, 20, 17, 33, 18, 34, 53, 54, 25, 26, 29, 30, 33, 34, 25, 29, 26, 30, 21, 25, 35, 22, 26, 36, 29, 37, 38, 30, 39, 40, 24, 27, 41, 42, 28, 43, 44, 31, 45, 46, 32, 47, 48, 33, 49, 50, 34, 51, 52 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, double, double, double, double, 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, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 21, bottom 25, below 35, parity any, type tetrahedral }, tetrahedral { center 20, above 2, top 22, bottom 26, below 36, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 93147, 10, -4 }, { 2809, 10, -3 }, { 82269, 10, -4 }, { 38968, 10, -4 }, { 99025, 10, -4 }, { 22212, 10, -4 }, { 9987, 10, -3 }, { 21367, 10, -4 }, { 64669, 10, -4 }, { 56569, 10, -4 }, { 85057, 10, -4 }, { 101237, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 64949, 10, -4 }, { 56288, 10, -4 }, { 82269, 10, -4 }, { 38968, 10, -4 }, { 87269, 10, -4 }, { 33968, 10, -4 }, { 77269, 10, -4 }, { 43968, 10, -4 }, { 64949, 10, -4 }, { 56288, 10, -4 }, { 9036, 10, -3 }, { 30878, 10, -4 }, { 64949, 10, -4 }, { 56288, 10, -4 }, { 74179, 10, -4 }, { 47058, 10, -4 }, { 73609, 10, -4 }, { 47628, 10, -4 }, { 73609, 10, -4 }, { 47628, 10, -4 }, { 93393, 10, -4 }, { 27844, 10, -4 }, { 71205, 10, -4 }, { 77917, 10, -4 }, { 50033, 10, -4 }, { 4332, 10, -3 }, { 71055, 10, -4 }, { 67069, 10, -4 }, { 50183, 10, -4 }, { 54168, 10, -4 }, { 58843, 10, -4 }, { 62828, 10, -4 }, { 62394, 10, -4 }, { 58409, 10, -4 }, { 79715, 10, -4 }, { 7573, 10, -3 }, { 41523, 10, -4 }, { 45508, 10, -4 }, { 96503, 10, -4 }, { 24734, 10, -4 } }, y { { -65979, 10, -4 }, { 65979, 10, -4 }, { -325, 10, -2 }, { 325, 10, -2 }, { -74069, 10, -4 }, { 74069, 10, -4 }, { -45288, 10, -4 }, { 45288, 10, -4 }, { -45288, 10, -4 }, { 45288, 10, -4 }, { -71856, 10, -4 }, { -60101, 10, -4 }, { 71856, 10, -4 }, { 60101, 10, -4 }, { -325, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { -57888, 10, -4 }, { 57888, 10, -4 }, { -57888, 10, -4 }, { 57888, 10, -4 }, { -25, 10, -2 }, { 25, 10, -2 }, { -48378, 10, -4 }, { 48378, 10, -4 }, { -125, 10, -2 }, { 125, 10, -2 }, { -48378, 10, -4 }, { 48378, 10, -4 }, { -175, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { -56918, 10, -4 }, { 56918, 10, -4 }, { -59178, 10, -4 }, { -64054, 10, -4 }, { 59178, 10, -4 }, { 64054, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -79733, 10, -4 }, { 79733, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 19, 20 }, aid2 { 1, 2 } } } } } }, 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 { 101, 10, 1 } }, { 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 14 }, { 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 13 }, { 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 '00000371E07B3C00600000000000000000000000000162C000000000 00000000000000000000001E0404080000080085C0008008021000820800019018704000000000 002000010000000000120080000400000404208000018DC8A08000000000000000000000000000 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 "1-[8-(2,5-dioxo-3-sulfo-pyrrolidin-1-yl)oxy-8-oxo-octanoyl ]oxy-2,5-dioxo-pyrrolidine-3-sulfonic acid" }, { 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 "1-[8-[(2,5-dioxo-3-sulfo-1-pyrrolidinyl)oxy]-1,8-dioxoocto xy]-2,5-dioxo-3-pyrrolidinesulfonic acid" }, { 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 "1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]o xy-2,5-dioxopyrrolidine-3-sulfonic acid" }, { 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 "1-[8-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-8-oxooctanoyl]o xy-2,5-dioxopyrrolidine-3-sulfonic acid" }, { 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 "1-[8-[2,5-bis(oxidanylidene)-3-sulfo-pyrrolidin-1-yl]oxy-8 -oxidanylidene-octanoyl]oxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonic acid" }, { 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 "1-[8-(2,5-diketo-3-sulfo-pyrrolidino)oxy-8-keto-octanoyl]o xy-2,5-diketo-pyrrolidine-3-sulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11) 31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2, (H,25,26,27)(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VYLDEYYOISNGST-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 { -1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "528.03559566" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H20N2O14S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "528.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O) O)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O) O)S(=O)(=O)O" }, { 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 { 253, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "528.03559566" } }, count { heavy-atom 34, 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 } } }