PC-Compounds ::= { { id { id cid 20111424 }, 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 }, element { cl, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 19, 15, 18, 21, 29, 30, 31, 10, 11, 14, 12, 13, 15, 15, 21, 31, 51, 52, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 19, 40, 20, 41, 21, 23, 22, 22, 42, 43, 24, 44, 25, 26, 27, 45, 28, 46, 29, 47, 29, 48, 31, 49, 50 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 2, lbottom 21, right 23, rtop 24, rbottom 44, 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 }, conformers { { x { { 81205, 10, -4 }, { 90436, 10, -4 }, { 109404, 10, -4 }, { 47867, 10, -4 }, { 27976, 10, -4 }, { 98526, 10, -4 }, { 98526, 10, -4 }, { 106616, 10, -4 }, { 26166, 10, -4 }, { 107186, 10, -4 }, { 89865, 10, -4 }, { 107186, 10, -4 }, { 89865, 10, -4 }, { 98526, 10, -4 }, { 98526, 10, -4 }, { 89865, 10, -4 }, { 107186, 10, -4 }, { 93526, 10, -4 }, { 89865, 10, -4 }, { 107186, 10, -4 }, { 103526, 10, -4 }, { 98526, 10, -4 }, { 87648, 10, -4 }, { 77703, 10, -4 }, { 73635, 10, -4 }, { 71825, 10, -4 }, { 6369, 10, -3 }, { 6188, 10, -3 }, { 57812, 10, -4 }, { 41989, 10, -4 }, { 32044, 10, -4 }, { 113292, 10, -4 }, { 109306, 10, -4 }, { 87745, 10, -4 }, { 8376, 10, -3 }, { 109306, 10, -4 }, { 113292, 10, -4 }, { 8376, 10, -3 }, { 87745, 10, -4 }, { 84496, 10, -4 }, { 112555, 10, -4 }, { 112555, 10, -4 }, { 98526, 10, -4 }, { 9017, 10, -3 }, { 7728, 10, -3 }, { 74346, 10, -4 }, { 61168, 10, -4 }, { 58235, 10, -4 }, { 4028, 10, -3 }, { 47562, 10, -4 }, { 2, 10, 0 }, { 28688, 10, -4 } }, y { { 50048, 10, -4 }, { -1583, 10, -3 }, { -3343, 10, -3 }, { -29249, 10, -4 }, { -27159, 10, -4 }, { 20048, 10, -4 }, { 48, 10, -4 }, { -1583, 10, -3 }, { -44384, 10, -4 }, { 15048, 10, -4 }, { 15048, 10, -4 }, { 5048, 10, -4 }, { 5048, 10, -4 }, { 30048, 10, -4 }, { -9952, 10, -4 }, { 35048, 10, -4 }, { 35048, 10, -4 }, { -2534, 10, -3 }, { 45048, 10, -4 }, { 45048, 10, -4 }, { -2534, 10, -3 }, { 50048, 10, -4 }, { -3343, 10, -3 }, { -32385, 10, -4 }, { -2325, 10, -3 }, { -40475, 10, -4 }, { -22204, 10, -4 }, { -3943, 10, -3 }, { -30295, 10, -4 }, { -37339, 10, -4 }, { -36294, 10, -4 }, { 13972, 10, -4 }, { 20874, 10, -4 }, { 20874, 10, -4 }, { 13972, 10, -4 }, { -778, 10, -4 }, { 6125, 10, -4 }, { 6125, 10, -4 }, { -778, 10, -4 }, { 31948, 10, -4 }, { 31948, 10, -4 }, { 48148, 10, -4 }, { 56248, 10, -4 }, { -39094, 10, -4 }, { -18234, 10, -4 }, { -46139, 10, -4 }, { -1654, 10, -3 }, { -44446, 10, -4 }, { -43299, 10, -4 }, { -40057, 10, -4 }, { -43736, 10, -4 }, { -50048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 19, 20, 24, 24, 25, 26, 27, 28 }, aid2 { 16, 17, 19, 20, 22, 22, 25, 26, 27, 28, 29, 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 { 73, 10, 1 } }, { 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 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 '00000371E07BB0004400000000000000000000000001000000003C60 80000000000000014000001E06100000000C0EE1D82631C683400408A802255274028218016127 100988004E6EC80E6622C5BB9F973828E4D011C8E98790C0000E20000000020000004000000004 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-thia zol-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)-1-piperazinyl]-4-oxo-5-th iazolylidene]methyl]phenoxy]acetamide" }, { 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-o xo-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3- thiazol-5-ylidene]methyl]phenoxy]acetamide" }, { 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxidanyl idene-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanamide" }, { 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 "2-[4-[(Z)-[2-[4-(3-chlorophenyl)piperazino]-4-keto-2-thiaz olin-5-ylidene]methyl]phenoxy]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H21ClN4O3S/c23-16-2-1-3-17(13-16)26-8-10-27(11 -9-26)22-25-21(29)19(31-22)12-15-4-6-18(7-5-15)30-14-20(24)28/h1-7,12-13H,8-11 ,14H2,(H2,24,28)/b19-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XMWBPEDFVFIUOZ-UNOMPAQXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "456.1022894" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H21ClN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC(=O)C(=CC4=CC=C(C=C4)OCC(=O) N)S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC(=O)/C(=C/C4=CC=C(C=C4)OCC(= O)N)/S3" }, { 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 { 114, 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 "456.1022894" } }, count { heavy-atom 31, 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 } } }