PC-Compounds ::= { { id { id cid 4230279 }, 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 }, element { s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 19, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29 }, aid2 { 16, 22, 18, 23, 17, 20, 47, 20, 24, 28, 49, 30, 50, 13, 16, 17, 16, 19, 12, 13, 31, 32, 14, 33, 34, 35, 36, 15, 37, 38, 20, 39, 40, 18, 19, 21, 23, 41, 24, 42, 43, 44, 25, 26, 27, 28, 45, 29, 46, 30, 30, 48 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 90084, 10, -4 }, { 54641, 10, -4 }, { 9592, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 9201, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 10212, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 2, 10, 0 }, { 31951, 10, -4 }, { 63301, 10, -4 }, { 40611, 10, -4 } }, y { { -95, 10, -3 }, { -18997, 10, -4 }, { -3095, 10, -3 }, { -5095, 10, -3 }, { -5095, 10, -3 }, { 905, 10, -3 }, { 4405, 10, -3 }, { 5405, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -3595, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -4595, 10, -3 }, { -2903, 10, -4 }, { 905, 10, -3 }, { -1095, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 4405, 10, -3 }, { -112, 10, -2 }, { -112, 10, -2 }, { -15124, 10, -4 }, { -22027, 10, -4 }, { -257, 10, -2 }, { -257, 10, -2 }, { -36776, 10, -4 }, { -29873, 10, -4 }, { -30124, 10, -4 }, { -37027, 10, -4 }, { 2991, 10, -4 }, { 7973, 10, -4 }, { 14876, 10, -4 }, { -1095, 10, -3 }, { 2595, 10, -3 }, { 2595, 10, -3 }, { -5715, 10, -3 }, { 4215, 10, -3 }, { 5025, 10, -3 }, { 5715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 10, 17, 18, 19, 21, 25, 25, 26, 27, 28, 29 }, aid2 { 18, 23, 16, 17, 16, 19, 18, 19, 21, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 688, 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 "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E07B38006000000000000000000000000001200000003040 0000000000004001C000001E04000800000C0CC5D804B1CF83000208AC02A5D27C00831081642A 1049881D0EECC809263AA2DD1384718D64C611A999C79ACCB0CE20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]sulfanyl-4-oxo-t hieno[3,2-d]pyrimidin-3-yl]hexanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-4-oxo-3-th ieno[3,2-d]pyrimidinyl]hexanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxothi eno[3,2-d]pyrimidin-3-yl]hexanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-oxothi eno[3,2-d]pyrimidin-3-yl]hexanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]su lfanyl-4-oxidanylidene-thieno[3,2-d]pyrimidin-3-yl]hexanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-4-keto-t hieno[3,2-d]pyrimidin-3-yl]hexanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H20N2O6S2/c23-14-6-5-12(10-15(14)24)16(25)11-3 0-20-21-13-7-9-29-18(13)19(28)22(20)8-3-1-2-4-17(26)27/h5-7,9-10,23-24H,1-4,8, 11H2,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IXLKDVXAFJSTNQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.07627871" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1C(=O)CSC2=NC3=C(C(=O)N2CCCCCC(=O)O)SC=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1C(=O)CSC2=NC3=C(C(=O)N2CCCCCC(=O)O)SC=C3)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 "2021.05.07" }, value fval { 181, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.07627871" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }