PC-Compounds ::= { { id { id cid 54687288 }, 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 }, element { s, o, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 28, 14, 19, 13, 44, 14, 6, 12, 28, 47, 28, 48, 49, 9, 10, 11, 29, 12, 30, 31, 13, 14, 17, 18, 16, 15, 19, 22, 23, 32, 33, 20, 34, 21, 35, 24, 25, 36, 25, 37, 26, 38, 39, 40, 41, 27, 42, 43, 27, 45, 46 }, order { double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 29, parity any, type tetrahedral }, planar { left 5, ltop -1, lbottom 6, right 12, rtop 9, rbottom 16, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 72641, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 6935, 10, -3 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 29132, 10, -4 }, { 95331, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 89962, 10, -4 }, { 95331, 10, -4 } }, y { { 29573, 10, -4 }, { -35427, 10, -4 }, { -5427, 10, -4 }, { -35427, 10, -4 }, { 9573, 10, -4 }, { 14573, 10, -4 }, { 29573, 10, -4 }, { -15427, 10, -4 }, { -5427, 10, -4 }, { -20427, 10, -4 }, { -20427, 10, -4 }, { -427, 10, -4 }, { -15427, 10, -4 }, { -30427, 10, -4 }, { -20427, 10, -4 }, { -5427, 10, -4 }, { -15427, 10, -4 }, { -30427, 10, -4 }, { -30427, 10, -4 }, { -20427, 10, -4 }, { -35427, 10, -4 }, { -1508, 10, -3 }, { -427, 10, -4 }, { -35773, 10, -4 }, { -30427, 10, -4 }, { -20218, 10, -4 }, { -30635, 10, -4 }, { 24573, 10, -4 }, { -12327, 10, -4 }, { 399, 10, -4 }, { -6503, 10, -4 }, { -10176, 10, -4 }, { -10176, 10, -4 }, { -9227, 10, -4 }, { -33527, 10, -4 }, { -17327, 10, -4 }, { -41627, 10, -4 }, { -888, 10, -3 }, { -5796, 10, -4 }, { 2673, 10, -4 }, { 4943, 10, -4 }, { -41973, 10, -4 }, { -33527, 10, -4 }, { -2327, 10, -4 }, { -17098, 10, -4 }, { -33756, 10, -4 }, { 11473, 10, -4 }, { 35773, 10, -4 }, { 26473, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 10, 10, 11, 11, 13, 15, 15, 17, 18, 19, 20, 21, 22, 24, 26 }, aid2 { 14, 19, 9, 13, 14, 17, 18, 15, 19, 22, 20, 21, 24, 25, 25, 26, 27, 27 } } } } } }, 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 { 655, 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 3 }, { 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 6 }, { 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 '00000371E07B30004000000000000000000000000000000000003060 80000000000000814000001E04180800000D0C819800330E80620600AC0320F208001208002020 010C88013608C80C273284311A827A20B5C81108B90788C8E08E80000000000800000000000000 100000000000000000'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 "[(E)-[1-ethyl-3-(4-hydroxy-2-oxo-chromen-3-yl)-3-phenyl-pr opylidene]amino]thiourea" }, { 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 "[(E)-[1-(4-hydroxy-2-oxo-1-benzopyran-3-yl)-1-phenylpentan -3-ylidene]amino]thiourea" }, { 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 "[(E)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpenta n-3-ylidene]amino]thiourea" }, { 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 "[(E)-[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-yli dene]amino]thiourea" }, { 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-[(E)-[1-(4-oxidanyl-2-oxidanylidene-chromen-3-yl)-1-phen yl-pentan-3-ylidene]amino]thiourea" }, { 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 "[(E)-[1-ethyl-3-(4-hydroxy-2-keto-chromen-3-yl)-3-phenyl-p ropylidene]amino]thiourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H21N3O3S/c1-2-14(23-24-21(22)28)12-16(13-8-4-3 -5-9-13)18-19(25)15-10-6-7-11-17(15)27-20(18)26/h3-11,16,25H,2,12H2,1H3,(H3,22 ,24,28)/b23-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FMJOCWUEOOUVPO-OEAKJJBVSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 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 "395.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=NNC(=S)N)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=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 "CC/C(=N\NC(=S)N)/CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=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 { 129, 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 "395.13036271" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }