PC-Compounds ::= { { id { id cid 5282338 }, 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, 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, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 23, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 22, 19, 27, 30, 28, 31, 26, 55, 24, 11, 12, 13, 14, 19, 50, 20, 22, 22, 24, 52, 15, 16, 32, 17, 18, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 21, 51, 24, 25, 26, 27, 53, 29, 28, 29, 54, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 61 }, conformers { { x { { 4326, 10, -3 }, { 72173, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 65849, 10, -4 }, { 58161, 10, -4 }, { 5944, 10, -3 }, { 5135, 10, -3 }, { 61782, 10, -4 }, { 75794, 10, -4 }, { 59971, 10, -4 }, { 64038, 10, -4 }, { 67659, 10, -4 }, { 51836, 10, -4 }, { 81672, 10, -4 }, { 79862, 10, -4 }, { 62228, 10, -4 }, { 5635, 10, -3 }, { 4635, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 58137, 10, -4 }, { 73272, 10, -4 }, { 55664, 10, -4 }, { 54831, 10, -4 }, { 68345, 10, -4 }, { 69178, 10, -4 }, { 72675, 10, -4 }, { 71304, 10, -4 }, { 62644, 10, -4 }, { 52484, 10, -4 }, { 4567, 10, -3 }, { 51188, 10, -4 }, { 86688, 10, -4 }, { 85316, 10, -4 }, { 76656, 10, -4 }, { 74198, 10, -4 }, { 82383, 10, -4 }, { 85526, 10, -4 }, { 51995, 10, -4 }, { 42706, 10, -4 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 } }, y { { -17, 10, -2 }, { 14856, 10, -4 }, { -52578, 10, -4 }, { -62578, 10, -4 }, { -32578, 10, -4 }, { -17578, 10, -4 }, { 50352, 10, -4 }, { 25036, 10, -4 }, { -17, 10, -2 }, { -17578, 10, -4 }, { 59488, 10, -4 }, { 49307, 10, -4 }, { 42262, 10, -4 }, { 33126, 10, -4 }, { 67578, 10, -4 }, { 60533, 10, -4 }, { 57397, 10, -4 }, { 40171, 10, -4 }, { 15901, 10, -4 }, { 7811, 10, -4 }, { 7811, 10, -4 }, { -7578, 10, -4 }, { -32578, 10, -4 }, { -22578, 10, -4 }, { -37578, 10, -4 }, { -37578, 10, -4 }, { -47578, 10, -4 }, { -52578, 10, -4 }, { -47578, 10, -4 }, { -47578, 10, -4 }, { -67578, 10, -4 }, { 54472, 10, -4 }, { 54971, 10, -4 }, { 46722, 10, -4 }, { 38795, 10, -4 }, { 28667, 10, -4 }, { 36594, 10, -4 }, { 63934, 10, -4 }, { 72594, 10, -4 }, { 71222, 10, -4 }, { 66699, 10, -4 }, { 61181, 10, -4 }, { 54367, 10, -4 }, { 53753, 10, -4 }, { 62413, 10, -4 }, { 61041, 10, -4 }, { 3765, 10, -3 }, { 34507, 10, -4 }, { 42693, 10, -4 }, { 25684, 10, -4 }, { 12827, 10, -4 }, { -20678, 10, -4 }, { -34478, 10, -4 }, { -50678, 10, -4 }, { -35678, 10, -4 }, { -52947, 10, -4 }, { -44478, 10, -4 }, { -42208, 10, -4 }, { -62208, 10, -4 }, { -70678, 10, -4 }, { -72947, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 20, 23, 23, 25, 26, 27, 28 }, aid2 { 21, 22, 20, 22, 21, 25, 26, 27, 29, 28, 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 { 586, 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 8 }, { 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 3 }, { 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 '00000371E07BB8004000000000000000000000000001600000003000 0000000000000001C000001E04100800000C2CC5DE06B39793C81608AC032572740082F8A9672A 390188959EACC88D6736A6BC3B94716A6FF7178AB9A7FAFC3ECE21000108000840004200021000 108000000000000000'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 "N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy- benzoyl)amino]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 "2021.10.14" }, value sval "N-[2-[di(propan-2-yl)amino]ethyl]-2-[[(2-hydroxy-4,5-dimet hoxyphenyl)-oxomethyl]amino]-4-thiazolecarboxamide" }, { 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 "N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5 -dimethoxybenzoyl)amino]-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 "2021.10.14" }, value sval "N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimeth oxybenzoyl)amino]-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 "2021.10.14" }, value sval "2-[(4,5-dimethoxy-2-oxidanyl-phenyl)carbonylamino]-N-[2-[d i(propan-2-yl)amino]ethyl]-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 "2021.10.14" }, value sval "N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy- benzoyl)amino]thiazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11- 31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H ,22,28)(H,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TWHZNAUBXFZMCA-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 { 35, 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 "450.19369124" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "450.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C" }, { 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 { 141, 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 "450.19369124" } }, count { heavy-atom 31, 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 } } }