PC-Compounds ::= { { id { id cid 16194424 }, 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, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 21, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 22, 25, 29, 20, 9, 10, 13, 6, 15, 17, 22, 17, 20, 15, 42, 12, 14, 18, 19, 12, 15, 20, 30, 16, 31, 16, 32, 33, 23, 34, 24, 35, 23, 24, 26, 25, 36, 37, 27, 38, 39, 40, 28, 41, 29, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 15, lbottom 20, right 12, rtop 9, rbottom 30, parity same, 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 { { 101575, 10, -4 }, { 123289, 10, -4 }, { 66132, 10, -4 }, { 58042, 10, -4 }, { 92113, 10, -4 }, { 101575, 10, -4 }, { 83453, 10, -4 }, { 83453, 10, -4 }, { 66132, 10, -4 }, { 48532, 10, -4 }, { 74793, 10, -4 }, { 66132, 10, -4 }, { 61132, 10, -4 }, { 74223, 10, -4 }, { 83453, 10, -4 }, { 71132, 10, -4 }, { 92113, 10, -4 }, { 411, 10, -2 }, { 46453, 10, -4 }, { 74793, 10, -4 }, { 29511, 10, -4 }, { 107411, 10, -4 }, { 3159, 10, -3 }, { 36942, 10, -4 }, { 117411, 10, -4 }, { 2, 10, 0 }, { 123289, 10, -4 }, { 1328, 10, -2 }, { 1328, 10, -2 }, { 60763, 10, -4 }, { 57488, 10, -4 }, { 80119, 10, -4 }, { 74777, 10, -4 }, { 42389, 10, -4 }, { 5106, 10, -3 }, { 26982, 10, -4 }, { 35653, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 121373, 10, -4 }, { 88822, 10, -4 }, { 137816, 10, -4 }, { 137816, 10, -4 } }, y { { -20742, 10, -4 }, { -4604, 10, -4 }, { -22694, 10, -4 }, { 13184, 10, -4 }, { -7694, 10, -4 }, { -4647, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { 10094, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { 22694, 10, -4 }, { 13184, 10, -4 }, { -2694, 10, -4 }, { 22694, 10, -4 }, { -17694, 10, -4 }, { 16785, 10, -4 }, { 312, 10, -4 }, { -17694, 10, -4 }, { 3913, 10, -4 }, { -12694, 10, -4 }, { 13695, 10, -4 }, { -2778, 10, -4 }, { -12694, 10, -4 }, { 823, 10, -4 }, { -20784, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { -5794, 10, -4 }, { 2771, 10, -3 }, { 11268, 10, -4 }, { 2771, 10, -3 }, { 22849, 10, -4 }, { -3837, 10, -4 }, { 17843, 10, -4 }, { -8843, 10, -4 }, { 672, 10, -3 }, { -1093, 10, -4 }, { -5074, 10, -4 }, { -26681, 10, -4 }, { 10406, 10, -4 }, { -21338, 10, -4 }, { -405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 10, 10, 13, 14, 18, 19, 21, 21, 25, 27, 28 }, aid2 { 25, 29, 9, 13, 14, 18, 19, 16, 16, 23, 24, 23, 24, 27, 28, 29 } } } } } }, 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 { 799, 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 5 }, { 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 1 }, { 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 3 }, { 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 '00000371C07BB0004000000000000000000000000001624400003040 0000000000004001F000001E04180000000C0CE1DE063FC4934C1448A803BF77F404929821F522 3019D8213E6CD80C26FAE4FD9B863928E4C811C8E9879880000E08000000000000001000000000 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 "(6E)-2-(2-furyl)-5-imino-6-[[1-(p-tolyl)pyrrol-2-yl]methyl ene]-[1,3,4]thiadiazolo[3,2-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 "2021.10.14" }, value sval "(6E)-2-(2-furanyl)-5-imino-6-[[1-(4-methylphenyl)-2-pyrrol yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E)-2-(furan-2-yl)-5-imino-6-[[1-(4-methylphenyl)p yrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E)-2-(furan-2-yl)-5-imino-6-[[1-(4-methylphenyl)pyrrol-2 -yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E)-5-azanylidene-2-(furan-2-yl)-6-[[1-(4-methylphenyl)py rrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(6E)-2-(2-furyl)-5-imino-6-[[1-(p-tolyl)pyrrol-2-yl]methyl ene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H15N5O2S/c1-13-6-8-14(9-7-13)25-10-2-4-15(25)1 2-16-18(22)26-21(23-19(16)27)29-20(24-26)17-5-3-11-28-17/h2-12,22H,1H3/b16-12+ ,22-18?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IBMRCYPEIWVKBK-ISFDWQSPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 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 "401.09464591" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=CC=C2C=C3C(=N)N4C(=NC3=O)SC(=N4)C5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=CC=C2/C=C/3\C(=N)N4C(=NC3=O)SC(=N4)C5=CC =CO5" }, { 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 { 112, 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 "401.09464591" } }, count { heavy-atom 29, 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 } } }