PC-Compounds ::= { { id { id cid 17045312 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 12, 19, 24, 29, 23, 7, 8, 11, 9, 10, 12, 12, 23, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 21, 44, 22, 45, 16, 17, 42, 43, 18, 46, 47, 20, 48, 49, 24, 50, 51, 23, 26, 27, 52, 53, 25, 54, 25, 55, 56, 57, 58, 28, 59, 60, 61, 62, 30, 31, 32, 33, 32, 63, 33, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 19, ltop 1, lbottom 23, right 26, rtop 59, rbottom 28, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 28954, 10, -4 }, { 42436, 10, -4 }, { 47922, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 45134, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 37044, 10, -4 }, { 37044, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 38814, 10, -4 }, { 34747, 10, -4 }, { 32937, 10, -4 }, { 40625, 10, -4 }, { 32044, 10, -4 }, { 37004, 10, -4 }, { 28384, 10, -4 }, { 45704, 10, -4 }, { 42044, 10, -4 }, { 36558, 10, -4 }, { 37044, 10, -4 }, { 26166, 10, -4 }, { 31126, 10, -4 }, { 30233, 10, -4 }, { 38368, 10, -4 }, { 40179, 10, -4 }, { 24356, 10, -4 }, { 44246, 10, -4 }, { 28423, 10, -4 }, { 26263, 10, -4 }, { 22278, 10, -4 }, { 5181, 10, -3 }, { 47825, 10, -4 }, { 22278, 10, -4 }, { 26263, 10, -4 }, { 47825, 10, -4 }, { 5181, 10, -3 }, { 43121, 10, -4 }, { 43955, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 3044, 10, -3 }, { 29607, 10, -4 }, { 2863, 10, -3 }, { 27797, 10, -4 }, { 44932, 10, -4 }, { 45765, 10, -4 }, { 41311, 10, -4 }, { 42144, 10, -4 }, { 23014, 10, -4 }, { 51074, 10, -4 }, { 32251, 10, -4 }, { 31418, 10, -4 }, { 37044, 10, -4 }, { 2, 10, 0 }, { 2611, 10, -3 }, { 27482, 10, -4 }, { 36142, 10, -4 }, { 43823, 10, -4 }, { 1819, 10, -3 }, { 50412, 10, -4 }, { 24779, 10, -4 } }, y { { 24016, 10, -4 }, { -30127, 10, -4 }, { 6415, 10, -4 }, { 59894, 10, -4 }, { 39894, 10, -4 }, { 24016, 10, -4 }, { 54894, 10, -4 }, { 54894, 10, -4 }, { 44894, 10, -4 }, { 44894, 10, -4 }, { 69894, 10, -4 }, { 29894, 10, -4 }, { 74894, 10, -4 }, { 74894, 10, -4 }, { -64578, 10, -4 }, { -55442, 10, -4 }, { -72668, 10, -4 }, { -47352, 10, -4 }, { 14505, 10, -4 }, { -81804, 10, -4 }, { 84894, 10, -4 }, { 84894, 10, -4 }, { 14505, 10, -4 }, { -38217, 10, -4 }, { 89894, 10, -4 }, { 6415, 10, -4 }, { -89894, 10, -4 }, { -272, 10, -3 }, { -20991, 10, -4 }, { -3766, 10, -4 }, { -1081, 10, -3 }, { -12901, 10, -4 }, { -19946, 10, -4 }, { 6072, 10, -3 }, { 53817, 10, -4 }, { 53817, 10, -4 }, { 6072, 10, -3 }, { 4597, 10, -3 }, { 39068, 10, -4 }, { 39068, 10, -4 }, { 4597, 10, -3 }, { -69038, 10, -4 }, { -61111, 10, -4 }, { 71794, 10, -4 }, { 71794, 10, -4 }, { -50983, 10, -4 }, { -5891, 10, -3 }, { -68208, 10, -4 }, { -76135, 10, -4 }, { -51812, 10, -4 }, { -43885, 10, -4 }, { -86264, 10, -4 }, { -78337, 10, -4 }, { 87994, 10, -4 }, { 87994, 10, -4 }, { -33757, 10, -4 }, { -41684, 10, -4 }, { 96094, 10, -4 }, { 7063, 10, -4 }, { -8625, 10, -3 }, { -9491, 10, -3 }, { -93538, 10, -4 }, { 125, 10, -3 }, { -10162, 10, -4 }, { -13549, 10, -4 }, { -24962, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 14, 21, 22, 28, 28, 29, 29, 30, 31 }, aid2 { 13, 14, 21, 22, 25, 25, 30, 31, 32, 33, 32, 33 } } } } } }, 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 { 673, 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 4 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371F07B30004000000000000000000000000001000000003C60 80000000000000014000001E04000000000C0CE1D80633C683000408A802255274008218016122 100988000E6CC80C6622C4B99B963828E4C011C8E98790C0200E20000000000000004000000000 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 "(5E)-5-[(4-heptoxyphenyl)methylene]-2-(4-phenylpiperazin-1 -yl)thiazol-4-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 "(5E)-5-[(4-heptoxyphenyl)methylidene]-2-(4-phenyl-1-pipera zinyl)-4-thiazolone" }, { 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 "(5E)-5-[(4-heptoxyphenyl)methylidene]-2-(4-phenylpi perazin-1-yl)-1,3-thiazol-4-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 "(5E)-5-[(4-heptoxyphenyl)methylidene]-2-(4-phenylpiperazin -1-yl)-1,3-thiazol-4-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 "(5E)-5-[(4-heptoxyphenyl)methylidene]-2-(4-phenylpiperazin -1-yl)-1,3-thiazol-4-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 "(5E)-5-(4-heptoxybenzylidene)-2-(4-phenylpiperazino)-2-thi azolin-4-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/C27H33N3O2S/c1-2-3-4-5-9-20-32-24-14-12-22(13-15- 24)21-25-26(31)28-27(33-25)30-18-16-29(17-19-30)23-10-7-6-8-11-23/h6-8,10-15,2 1H,2-5,9,16-20H2,1H3/b25-21+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RFXQTOKGDFXQII-NJNXFGOHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 69, 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 "463.22934848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H33N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCOC1=CC=C(C=C1)C=C2C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N=C(S2)N3CCN(CC3)C4=CC=CC =C4" }, { 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 { 704, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "463.22934848" } }, count { heavy-atom 33, 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 } } }