PC-Compounds ::= { { id { id cid 60580158 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 25, 21, 28, 31, 29, 32, 9, 10, 13, 11, 12, 14, 18, 21, 50, 22, 23, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 16, 17, 18, 46, 19, 47, 20, 20, 48, 49, 22, 25, 24, 26, 27, 51, 28, 52, 30, 53, 29, 30, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 62033, 10, -4 }, { 3312, 10, -3 }, { 36622, 10, -4 }, { 53943, 10, -4 }, { 37634, 10, -4 }, { 25878, 10, -4 }, { 47132, 10, -4 }, { 45853, 10, -4 }, { 41701, 10, -4 }, { 27688, 10, -4 }, { 35823, 10, -4 }, { 2181, 10, -3 }, { 43511, 10, -4 }, { 2, 10, 0 }, { 39444, 10, -4 }, { 45322, 10, -4 }, { 29499, 10, -4 }, { 41254, 10, -4 }, { 25431, 10, -4 }, { 31309, 10, -4 }, { 43065, 10, -4 }, { 48943, 10, -4 }, { 53943, 10, -4 }, { 53943, 10, -4 }, { 58943, 10, -4 }, { 45283, 10, -4 }, { 62603, 10, -4 }, { 45283, 10, -4 }, { 53943, 10, -4 }, { 62603, 10, -4 }, { 27962, 10, -4 }, { 62603, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 22116, 10, -4 }, { 29397, 10, -4 }, { 41396, 10, -4 }, { 34114, 10, -4 }, { 1667, 10, -3 }, { 17504, 10, -4 }, { 48651, 10, -4 }, { 47818, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 51488, 10, -4 }, { 25855, 10, -4 }, { 19265, 10, -4 }, { 28788, 10, -4 }, { 53298, 10, -4 }, { 62587, 10, -4 }, { 39913, 10, -4 }, { 67972, 10, -4 }, { 67972, 10, -4 }, { 31062, 10, -4 }, { 22593, 10, -4 }, { 24862, 10, -4 }, { 59503, 10, -4 }, { 67972, 10, -4 }, { 65703, 10, -4 } }, y { { -21335, 10, -4 }, { -478, 10, -3 }, { -57213, 10, -4 }, { -67213, 10, -4 }, { 47942, 10, -4 }, { 64123, 10, -4 }, { 5401, 10, -4 }, { -21335, 10, -4 }, { 57078, 10, -4 }, { 46897, 10, -4 }, { 65168, 10, -4 }, { 54987, 10, -4 }, { 39852, 10, -4 }, { 72213, 10, -4 }, { 30717, 10, -4 }, { 22627, 10, -4 }, { 29672, 10, -4 }, { 13491, 10, -4 }, { 20536, 10, -4 }, { 12446, 10, -4 }, { -3734, 10, -4 }, { -11825, 10, -4 }, { -27213, 10, -4 }, { -37213, 10, -4 }, { -11825, 10, -4 }, { -42213, 10, -4 }, { -42213, 10, -4 }, { -52213, 10, -4 }, { -57213, 10, -4 }, { -52213, 10, -4 }, { -52213, 10, -4 }, { -72213, 10, -4 }, { 53611, 10, -4 }, { 61538, 10, -4 }, { 44179, 10, -4 }, { 40937, 10, -4 }, { 67886, 10, -4 }, { 71128, 10, -4 }, { 58454, 10, -4 }, { 50527, 10, -4 }, { 36385, 10, -4 }, { 44312, 10, -4 }, { 75857, 10, -4 }, { 77229, 10, -4 }, { 68569, 10, -4 }, { 23275, 10, -4 }, { 34688, 10, -4 }, { 19888, 10, -4 }, { 6782, 10, -4 }, { 6049, 10, -4 }, { -6809, 10, -4 }, { -39113, 10, -4 }, { -39113, 10, -4 }, { -55313, 10, -4 }, { -46844, 10, -4 }, { -49113, 10, -4 }, { -57582, 10, -4 }, { -77582, 10, -4 }, { -75313, 10, -4 }, { -66844, 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, 16, 17, 18, 19, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 23, 25, 22, 23, 16, 17, 18, 19, 20, 20, 25, 26, 27, 28, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 604, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0004000000000000000000000000001600000003C60 8000000000000001D000001E04100000000C0CC5DE06B2C793C81408AC032572540082F8A0672A 38088835BEECD80D66A2E4B1BB94302A64D411EAE887B0D0120E20000140000040004000028000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methylpiperazin-1-yl)meth yl]phenyl]thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methyl-1-piperazinyl)meth yl]phenyl]-4-thiazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methylpiperazin-1- yl)methyl]phenyl]-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methylpiperazin-1-yl)meth yl]phenyl]-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methylpiperazin-1-yl)meth yl]phenyl]-1,3-thiazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3,4-dimethoxyphenyl)-N-[3-[(4-methylpiperazino)methyl]p henyl]thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H28N4O3S/c1-27-9-11-28(12-10-27)15-17-5-4-6-19 (13-17)25-23(29)20-16-32-24(26-20)18-7-8-21(30-2)22(14-18)31-3/h4-8,13-14,16H, 9-12,15H2,1-3H3,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PXADNSZCRPYNEP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.18821194" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CSC(=N3)C4=CC(=C(C=C4)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CSC(=N3)C4=CC(=C(C=C4)OC )OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 952, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.18821194" } }, count { heavy-atom 32, 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 } } }