PC-Compounds ::= { { id { id cid 20101086 }, 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 28, rbottom 59, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 115916, 10, -4 }, { 73347, 10, -4 }, { 134884, 10, -4 }, { 124006, 10, -4 }, { 124006, 10, -4 }, { 132096, 10, -4 }, { 115346, 10, -4 }, { 132666, 10, -4 }, { 115346, 10, -4 }, { 132666, 10, -4 }, { 124006, 10, -4 }, { 124006, 10, -4 }, { 132666, 10, -4 }, { 115346, 10, -4 }, { 41701, 10, -4 }, { 51646, 10, -4 }, { 35823, 10, -4 }, { 57524, 10, -4 }, { 119006, 10, -4 }, { 25878, 10, -4 }, { 132666, 10, -4 }, { 115346, 10, -4 }, { 129006, 10, -4 }, { 67469, 10, -4 }, { 124006, 10, -4 }, { 113128, 10, -4 }, { 2, 10, 0 }, { 103183, 10, -4 }, { 83292, 10, -4 }, { 99115, 10, -4 }, { 97305, 10, -4 }, { 8917, 10, -3 }, { 8736, 10, -3 }, { 113225, 10, -4 }, { 10924, 10, -3 }, { 138772, 10, -4 }, { 134787, 10, -4 }, { 10924, 10, -3 }, { 113225, 10, -4 }, { 134787, 10, -4 }, { 138772, 10, -4 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 138035, 10, -4 }, { 109976, 10, -4 }, { 49937, 10, -4 }, { 57219, 10, -4 }, { 34114, 10, -4 }, { 41396, 10, -4 }, { 59233, 10, -4 }, { 51952, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 138035, 10, -4 }, { 109976, 10, -4 }, { 6576, 10, -3 }, { 73042, 10, -4 }, { 124006, 10, -4 }, { 11565, 10, -3 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 }, { 10276, 10, -3 }, { 99827, 10, -4 }, { 86648, 10, -4 }, { 83715, 10, -4 } }, y { { -11617, 10, -4 }, { -25036, 10, -4 }, { -29218, 10, -4 }, { 24261, 10, -4 }, { 4261, 10, -4 }, { -11617, 10, -4 }, { 19261, 10, -4 }, { 19261, 10, -4 }, { 9261, 10, -4 }, { 9261, 10, -4 }, { 34261, 10, -4 }, { -5739, 10, -4 }, { 39261, 10, -4 }, { 39261, 10, -4 }, { -39126, 10, -4 }, { -40171, 10, -4 }, { -47216, 10, -4 }, { -32081, 10, -4 }, { -21127, 10, -4 }, { -46171, 10, -4 }, { 49261, 10, -4 }, { 49261, 10, -4 }, { -21127, 10, -4 }, { -33126, 10, -4 }, { 54261, 10, -4 }, { -29218, 10, -4 }, { -54261, 10, -4 }, { -28172, 10, -4 }, { -26082, 10, -4 }, { -19037, 10, -4 }, { -36262, 10, -4 }, { -17991, 10, -4 }, { -35217, 10, -4 }, { 25087, 10, -4 }, { 18184, 10, -4 }, { 18184, 10, -4 }, { 25087, 10, -4 }, { 10338, 10, -4 }, { 3435, 10, -4 }, { 3435, 10, -4 }, { 10338, 10, -4 }, { -33166, 10, -4 }, { -36408, 10, -4 }, { 36161, 10, -4 }, { 36161, 10, -4 }, { -46131, 10, -4 }, { -42889, 10, -4 }, { -53176, 10, -4 }, { -49934, 10, -4 }, { -26121, 10, -4 }, { -29363, 10, -4 }, { -40211, 10, -4 }, { -43453, 10, -4 }, { 52361, 10, -4 }, { 52361, 10, -4 }, { -39086, 10, -4 }, { -35844, 10, -4 }, { 60461, 10, -4 }, { -34881, 10, -4 }, { -50617, 10, -4 }, { -59277, 10, -4 }, { -57905, 10, -4 }, { -14021, 10, -4 }, { -41926, 10, -4 }, { -12327, 10, -4 }, { -40233, 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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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 "(5Z)-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-DAFNUICNSA-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 } } }