PC-Compounds ::= { { id { id cid 16809323 }, 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 }, element { s, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 26, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 24, 25, 16, 23, 26, 27, 29, 34, 11, 12, 15, 13, 14, 16, 20, 25, 25, 27, 50, 27, 28, 54, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 19, 17, 20, 43, 44, 21, 45, 22, 46, 24, 23, 47, 23, 48, 49, 51, 52, 53, 29, 30, 31, 32, 55, 33, 56, 33, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 3232, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 34186, 10, -4 }, { 61765, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45411, 10, -4 }, { 48198, 10, -4 }, { 50009, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2923, 10, -3 }, { 4232, 10, -3 }, { 2, 10, 0 }, { 44131, 10, -4 }, { 45942, 10, -4 }, { 51819, 10, -4 }, { 35996, 10, -4 }, { 47752, 10, -4 }, { 31929, 10, -4 }, { 37807, 10, -4 }, { 67642, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 23334, 10, -4 }, { 54364, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 56175, 10, -4 }, { 32352, 10, -4 }, { 51396, 10, -4 }, { 25763, 10, -4 }, { 35285, 10, -4 }, { 72658, 10, -4 }, { 71287, 10, -4 }, { 62626, 10, -4 } }, y { { 26333, 10, -4 }, { 945, 10, -4 }, { -74055, 10, -4 }, { 44604, 10, -4 }, { 67829, 10, -4 }, { -34055, 10, -4 }, { -14055, 10, -4 }, { 16823, 10, -4 }, { 34423, 10, -4 }, { 51649, 10, -4 }, { -29055, 10, -4 }, { -29055, 10, -4 }, { -19055, 10, -4 }, { -19055, 10, -4 }, { -44055, 10, -4 }, { -4055, 10, -4 }, { 945, 10, -4 }, { -49055, 10, -4 }, { -49055, 10, -4 }, { 10945, 10, -4 }, { -59055, 10, -4 }, { -59055, 10, -4 }, { -64055, 10, -4 }, { 16823, 10, -4 }, { 26333, 10, -4 }, { -79055, 10, -4 }, { 43559, 10, -4 }, { 60784, 10, -4 }, { 68874, 10, -4 }, { 6183, 10, -3 }, { 7801, 10, -3 }, { 70965, 10, -4 }, { 79055, 10, -4 }, { 75919, 10, -4 }, { -34881, 10, -4 }, { -27979, 10, -4 }, { -27979, 10, -4 }, { -34881, 10, -4 }, { -20132, 10, -4 }, { -13229, 10, -4 }, { -13229, 10, -4 }, { -20132, 10, -4 }, { -4881, 10, -4 }, { 2021, 10, -4 }, { -45955, 10, -4 }, { -45955, 10, -4 }, { -62155, 10, -4 }, { -62155, 10, -4 }, { 14907, 10, -4 }, { 33775, 10, -4 }, { -73686, 10, -4 }, { -82155, 10, -4 }, { -84425, 10, -4 }, { 51001, 10, -4 }, { 56814, 10, -4 }, { 83026, 10, -4 }, { 71613, 10, -4 }, { 84719, 10, -4 }, { 72275, 10, -4 }, { 80935, 10, -4 }, { 79564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 15, 15, 18, 19, 20, 21, 22, 28, 28, 29, 30, 31, 32 }, aid2 { 24, 25, 20, 25, 18, 19, 21, 22, 24, 23, 23, 29, 30, 31, 32, 33, 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 { 67, 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 7 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB8004000000000000000000000000001600000003C60 8000000000000001D000001E0410000000080CC5D606B3D793C81408AC012572740082F8A9612A 390988153F6C888E663AE4F59B9530286CD713D8E827B040000000400000000010000080000000 002000000000000000'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 "1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin- 1-yl]-2-oxo-ethyl]thiazol-2-yl]urea" }, { 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 "1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)-1-piperaz inyl]-2-oxoethyl]-2-thiazolyl]urea" }, { 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 "1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin- 1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea" }, { 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 "1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin- 1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea" }, { 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-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin- 1-yl]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]urea" }, { 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 "1-[4-[2-keto-2-[4-(4-methoxyphenyl)piperazino]ethyl]thiazo l-2-yl]-3-(2-methoxyphenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H27N5O4S/c1-32-19-9-7-18(8-10-19)28-11-13-29(1 4-12-28)22(30)15-17-16-34-24(25-17)27-23(31)26-20-5-3-4-6-21(20)33-2/h3-10,16H ,11-15H2,1-2H3,(H2,25,26,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CWLOYLAAKJOSCN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 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 "481.17837553" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H27N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC= C4OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC= C4OC" }, { 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 { 124, 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 "481.17837553" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }