PC-Compounds ::= { { id { id cid 16193843 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 18, 18, 18, 19, 20, 20, 20, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 14, 8, 17, 23, 24, 21, 22, 14, 15, 17, 17, 21, 14, 15, 42, 11, 12, 13, 29, 30, 31, 32, 33, 34, 35, 36, 37, 16, 19, 21, 19, 22, 24, 38, 22, 23, 25, 26, 39, 27, 40, 28, 41, 28, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 15, lbottom 21, right 19, rtop 38, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 10253, 10, -3 }, { 99424, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 10526, 10, -3 }, { 81301, 10, -4 }, { 115422, 10, -4 }, { 112315, 10, -4 }, { 125207, 10, -4 }, { 108744, 10, -4 }, { 99424, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 117348, 10, -4 }, { 112521, 10, -4 }, { 118454, 10, -4 }, { 126486, 10, -4 }, { 131274, 10, -4 }, { 123929, 10, -4 }, { 113358, 10, -4 }, { 104603, 10, -4 }, { 104129, 10, -4 }, { 63981, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 4444, 10, -4 }, { -21156, 10, -4 }, { -23108, 10, -4 }, { -23108, 10, -4 }, { 6892, 10, -4 }, { -8108, 10, -4 }, { -23108, 10, -4 }, { -13108, 10, -4 }, { 6892, 10, -4 }, { 16012, 10, -4 }, { 6507, 10, -4 }, { 18074, 10, -4 }, { 23455, 10, -4 }, { -5061, 10, -4 }, { -3108, 10, -4 }, { -8108, 10, -4 }, { -18108, 10, -4 }, { -8108, 10, -4 }, { -3108, 10, -4 }, { -8108, 10, -4 }, { -18108, 10, -4 }, { -3108, 10, -4 }, { -18108, 10, -4 }, { -18108, 10, -4 }, { -2762, 10, -4 }, { -23455, 10, -4 }, { -79, 10, -2 }, { -18316, 10, -4 }, { 21905, 10, -4 }, { 31, 10, -3 }, { 5633, 10, -4 }, { 12007, 10, -4 }, { 19352, 10, -4 }, { 24141, 10, -4 }, { 27595, 10, -4 }, { 28069, 10, -4 }, { 19314, 10, -4 }, { 3092, 10, -4 }, { -21208, 10, -4 }, { 3438, 10, -4 }, { -29654, 10, -4 }, { 9992, 10, -4 }, { -4779, 10, -4 }, { -21437, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 18, 18, 20, 20, 20, 23, 25, 26, 27 }, aid2 { 23, 24, 22, 24, 22, 23, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 859, 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 7 }, { 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 1 }, { 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 4 }, { 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 '00000371E07BB0006000000000000000000000000001000000003040 80000000000040810000001E04104000000D04A5D802B30683400408A802A3723400821801E420 100988012608D80C263EA47D1A84316024E01108A98788C8A08E00000000000800000000000000 100000000000000000'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 "(6Z)-5-imino-3-isobutylsulfanyl-6-[(4-oxochromen-3-yl)meth ylene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-5-imino-3-(2-methylpropylthio)-6-[(4-oxo-1-benzopyran -3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-5-imino-3-(2-methylpropylsulfanyl)-6-[(4-oxoch romen-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-5-imino-3-(2-methylpropylsulfanyl)-6-[(4-oxochromen-3 -yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-5-azanylidene-3-(2-methylpropylsulfanyl)-6-[(4-oxidan ylidenechromen-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { 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 "(6Z)-5-imino-3-(isobutylthio)-6-[(4-ketochromen-3-yl)methy lene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N4O3S2/c1-10(2)9-27-19-22-28-18-21-17(25)13 (16(20)23(18)19)7-11-8-26-14-6-4-3-5-12(14)15(11)24/h3-8,10,20H,9H2,1-2H3/b13- 7-,20-16?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YDZOSJKXWVVGJE-DTGSLFFUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "412.06638273" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CSC1=NSC2=NC(=O)C(=CC3=COC4=CC=CC=C4C3=O)C(=N)N21" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CSC1=NSC2=NC(=O)/C(=C\C3=COC4=CC=CC=C4C3=O)/C(=N)N21" }, { 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 { 146, 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 "412.06638273" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }