PC-Compounds ::= { { id { id cid 3481 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { s, s, s, o, o, o, o, 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, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 18, 18, 19, 19, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47 }, aid2 { 12, 14, 15, 28, 13, 16, 17, 29, 20, 21, 38, 39, 24, 64, 25, 65, 26, 66, 27, 67, 30, 68, 31, 69, 32, 74, 33, 75, 80, 81, 34, 82, 35, 83, 28, 36, 58, 29, 37, 59, 26, 28, 48, 27, 29, 49, 30, 50, 31, 51, 52, 53, 32, 54, 33, 55, 34, 56, 35, 57, 60, 61, 62, 63, 40, 41, 42, 43, 44, 45, 46, 47, 44, 70, 45, 71, 46, 72, 47, 73, 76, 77, 78, 79 }, order { single, double, double, single, single, double, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 4, top 26, bottom 28, below 48, parity any, type tetrahedral }, tetrahedral { center 25, above 5, top 27, bottom 29, below 49, parity any, type tetrahedral }, tetrahedral { center 26, above 6, top 24, bottom 30, below 50, parity any, type tetrahedral }, tetrahedral { center 27, above 7, top 25, bottom 31, below 51, parity any, type tetrahedral }, tetrahedral { center 28, above 1, top 22, bottom 24, below 52, parity any, type tetrahedral }, tetrahedral { center 29, above 2, top 23, bottom 25, below 53, parity any, type tetrahedral }, tetrahedral { center 30, above 8, top 26, bottom 32, below 54, parity any, type tetrahedral }, tetrahedral { center 31, above 9, top 27, bottom 33, below 55, parity any, type tetrahedral }, tetrahedral { center 32, above 10, top 30, bottom 34, below 56, parity any, type tetrahedral }, tetrahedral { center 33, above 11, top 31, bottom 35, below 57, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 82331, 10, -4 }, { 72331, 10, -4 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 54641, 10, -4 }, { 6538, 10, -3 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 9136, 10, -3 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 2866, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 } }, y { { 4, 10, 0 }, { -4, 10, 0 }, { 0, 10, 0 }, { 6, 10, 0 }, { -6, 10, 0 }, { 55, 10, -1 }, { -55, 10, -1 }, { 75, 10, -1 }, { -75, 10, -1 }, { 7, 10, 0 }, { -7, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 4866, 10, -3 }, { 3134, 10, -3 }, { -4866, 10, -3 }, { -3134, 10, -3 }, { 9, 10, 0 }, { -9, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 10, 0 }, { -4, 10, 0 }, { 55, 10, -1 }, { -55, 10, -1 }, { 6, 10, 0 }, { -6, 10, 0 }, { 45, 10, -1 }, { -45, 10, -1 }, { 7, 10, 0 }, { -7, 10, 0 }, { 75, 10, -1 }, { -75, 10, -1 }, { 85, 10, -1 }, { -85, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 612, 10, -2 }, { -612, 10, -2 }, { 538, 10, -2 }, { -538, 10, -2 }, { 481, 10, -2 }, { -388, 10, -2 }, { 762, 10, -2 }, { -762, 10, -2 }, { 688, 10, -2 }, { -688, 10, -2 }, { 431, 10, -2 }, { -431, 10, -2 }, { 90826, 10, -4 }, { 83923, 10, -4 }, { -90826, 10, -4 }, { -83923, 10, -4 }, { 662, 10, -2 }, { -662, 10, -2 }, { 581, 10, -2 }, { -581, 10, -2 }, { 812, 10, -2 }, { -812, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { 731, 10, -2 }, { -731, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { 962, 10, -2 }, { -962, 10, -2 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43 }, aid2 { 4, 5, 6, 7, 1, 23, 8, 9, 10, 11, 40, 41, 42, 43, 44, 45, 46, 47, 44, 45, 46, 47 } } } } } }, 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 { 118, 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 20 }, { 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 14 }, { 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 18 }, { 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 '00000371F07B3E006000000000000000000000000000000000003060 00000000000000014000001E0410080000081CE5D006B0C182C0028A800024424070CA0000210A 100888980864880B3022E09191846008679000F9C807F070060000040000000000000008000000 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 "2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1- sulfo-hexyl)amino]phenyl]sulfonylanilino]hexane-1-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 "2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1- sulfohexyl)amino]phenyl]sulfonylanilino]-1-hexanesulfonic 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 "2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1- sulfohexyl)amino]phenyl]sulfonylanilino]hexane-1-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 "2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1- sulfohexyl)amino]phenyl]sulfonylanilino]hexane-1-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 "2,3,4,5,6-pentakis(oxidanyl)-1-[[4-[4-[[2,3,4,5,6-pentakis (oxidanyl)-1-sulfo-hexyl]amino]phenyl]sulfonylphenyl]amino]hexane-1-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 "2,3,4,5,6-pentahydroxy-1-[4-[4-[(2,3,4,5,6-pentahydroxy-1- sulfo-hexyl)amino]phenyl]sulfonylanilino]hexane-1-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/C24H36N2O18S3/c27-9-15(29)17(31)19(33)21(35)23(46 (39,40)41)25-11-1-5-13(6-2-11)45(37,38)14-7-3-12(4-8-14)26-24(47(42,43)44)22(3 6)20(34)18(32)16(30)10-28/h1-8,15-36H,9-10H2,(H,39,40,41)(H,42,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SQQCWHCJRWYRLB-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 { -44, 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 "736.11252582" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H36N2O18S3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "736.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=C C=C(C=C2)NC(C(C(C(C(CO)O)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 "C1=CC(=CC=C1NC(C(C(C(C(CO)O)O)O)O)S(=O)(=O)O)S(=O)(=O)C2=C C=C(C=C2)NC(C(C(C(C(CO)O)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 { 394, 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 "736.11252582" } }, count { heavy-atom 47, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }