PC-Compounds ::= { { id { id cid 45758737 }, 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 }, element { s, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 20, 16, 24, 27, 25, 28, 8, 9, 10, 11, 16, 47, 18, 20, 12, 13, 29, 14, 15, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 48, 49, 19, 50, 21, 22, 23, 24, 51, 26, 52, 25, 26, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54345, 10, -4 }, { 49389, 10, -4 }, { 28934, 10, -4 }, { 46254, 10, -4 }, { 35823, 10, -4 }, { 33566, 10, -4 }, { 38164, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 31756, 10, -4 }, { 37634, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 49836, 10, -4 }, { 51646, 10, -4 }, { 39444, 10, -4 }, { 35377, 10, -4 }, { 41254, 10, -4 }, { 51254, 10, -4 }, { 46254, 10, -4 }, { 46254, 10, -4 }, { 37594, 10, -4 }, { 54915, 10, -4 }, { 37594, 10, -4 }, { 46254, 10, -4 }, { 54915, 10, -4 }, { 20274, 10, -4 }, { 54915, 10, -4 }, { 27424, 10, -4 }, { 42124, 10, -4 }, { 26616, 10, -4 }, { 27449, 10, -4 }, { 42774, 10, -4 }, { 4194, 10, -3 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 555, 10, -2 }, { 52357, 10, -4 }, { 44172, 10, -4 }, { 4663, 10, -3 }, { 5529, 10, -3 }, { 56662, 10, -4 }, { 274, 10, -2 }, { 30237, 10, -4 }, { 3107, 10, -3 }, { 54899, 10, -4 }, { 32225, 10, -4 }, { 60284, 10, -4 }, { 60284, 10, -4 }, { 23374, 10, -4 }, { 14904, 10, -4 }, { 17174, 10, -4 }, { 51815, 10, -4 }, { 60284, 10, -4 }, { 58015, 10, -4 } }, y { { -13768, 10, -4 }, { 14014, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 4742, 10, -3 }, { 21059, 10, -4 }, { -13768, 10, -4 }, { 5551, 10, -3 }, { 48465, 10, -4 }, { 38284, 10, -4 }, { 30194, 10, -4 }, { 64646, 10, -4 }, { 54465, 10, -4 }, { 57601, 10, -4 }, { 40375, 10, -4 }, { 12969, 10, -4 }, { 3833, 10, -4 }, { -4257, 10, -4 }, { -4257, 10, -4 }, { -19646, 10, -4 }, { -29646, 10, -4 }, { -34646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 49846, 10, -4 }, { 53481, 10, -4 }, { 41751, 10, -4 }, { 33824, 10, -4 }, { 26727, 10, -4 }, { 34654, 10, -4 }, { 62124, 10, -4 }, { 70309, 10, -4 }, { 67167, 10, -4 }, { 60631, 10, -4 }, { 53817, 10, -4 }, { 48299, 10, -4 }, { 55079, 10, -4 }, { 63265, 10, -4 }, { 60122, 10, -4 }, { 36731, 10, -4 }, { 35359, 10, -4 }, { 44019, 10, -4 }, { 20411, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 759, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 18, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 18, 20, 19, 22, 23, 24, 26, 25, 26 } } } } } }, 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 { 47, 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 "2021.05.07" }, value ival 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A 380888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0120E20000100000040004000020000 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 "N-[2-(diisopropylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)th iazol-4-yl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-[di(propan-2- yl)amino]ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[ di(propan-2-yl)amino]ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[di(prop an-2-yl)amino]ethyl]acetamide" }, { 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-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[di(prop an-2-yl)amino]ethyl]ethanamide" }, { 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 "N-[2-(diisopropylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)th iazol-4-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H31N3O3S/c1-14(2)24(15(3)4)10-9-22-20(25)12-17 -13-28-21(23-17)16-7-8-18(26-5)19(11-16)27-6/h7-8,11,13-15H,9-10,12H2,1-6H3,(H ,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMPHTAUTFYVRFS-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 "405.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)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 "2021.05.07" }, value fval { 919, 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 "405.20861303" } }, count { heavy-atom 28, 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 } } }