PC-Compounds ::= { { id { id cid 60468843 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 14, 15, 12, 26, 29, 7, 8, 9, 12, 16, 42, 11, 15, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 17, 18, 19, 20, 22, 21, 23, 24, 43, 26, 44, 25, 45, 27, 46, 47, 48, 49, 25, 50, 51, 28, 28, 52, 53, 54, 55, 56 }, order { 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, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 54345, 10, -4 }, { 47579, 10, -4 }, { 28934, 10, -4 }, { 39444, 10, -4 }, { 31756, 10, -4 }, { 38164, 10, -4 }, { 49389, 10, -4 }, { 35377, 10, -4 }, { 33566, 10, -4 }, { 53457, 10, -4 }, { 41254, 10, -4 }, { 37634, 10, -4 }, { 63402, 10, -4 }, { 51254, 10, -4 }, { 46254, 10, -4 }, { 35823, 10, -4 }, { 46254, 10, -4 }, { 29945, 10, -4 }, { 45768, 10, -4 }, { 37594, 10, -4 }, { 34013, 10, -4 }, { 54915, 10, -4 }, { 2, 10, 0 }, { 49836, 10, -4 }, { 43958, 10, -4 }, { 37594, 10, -4 }, { 54915, 10, -4 }, { 46254, 10, -4 }, { 28934, 10, -4 }, { 48957, 10, -4 }, { 55405, 10, -4 }, { 30237, 10, -4 }, { 3107, 10, -3 }, { 28426, 10, -4 }, { 29259, 10, -4 }, { 53889, 10, -4 }, { 47441, 10, -4 }, { 6405, 10, -3 }, { 69568, 10, -4 }, { 62754, 10, -4 }, { 54899, 10, -4 }, { 2559, 10, -3 }, { 49413, 10, -4 }, { 32225, 10, -4 }, { 30368, 10, -4 }, { 60284, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 56002, 10, -4 }, { 4648, 10, -3 }, { 60284, 10, -4 }, { 46254, 10, -4 }, { 22734, 10, -4 }, { 28934, 10, -4 }, { 35134, 10, -4 } }, y { { -1679, 10, -3 }, { 28217, 10, -4 }, { -52668, 10, -4 }, { 9946, 10, -4 }, { 35262, 10, -4 }, { -1679, 10, -3 }, { 10991, 10, -4 }, { 81, 10, -3 }, { 18036, 10, -4 }, { 20127, 10, -4 }, { -728, 10, -3 }, { 27172, 10, -4 }, { 21172, 10, -4 }, { -728, 10, -3 }, { -22668, 10, -4 }, { 44397, 10, -4 }, { -32668, 10, -4 }, { 52487, 10, -4 }, { 45442, 10, -4 }, { -37668, 10, -4 }, { 61623, 10, -4 }, { -37668, 10, -4 }, { 51442, 10, -4 }, { 54578, 10, -4 }, { 62668, 10, -4 }, { -47668, 10, -4 }, { -47668, 10, -4 }, { -52668, 10, -4 }, { -62668, 10, -4 }, { 4806, 10, -4 }, { 9491, 10, -4 }, { 4277, 10, -4 }, { -3649, 10, -4 }, { 21503, 10, -4 }, { 13576, 10, -4 }, { 26312, 10, -4 }, { 21627, 10, -4 }, { 15006, 10, -4 }, { 2182, 10, -3 }, { 27338, 10, -4 }, { -2264, 10, -4 }, { 34614, 10, -4 }, { 40427, 10, -4 }, { -34568, 10, -4 }, { 66639, 10, -4 }, { -34568, 10, -4 }, { 57608, 10, -4 }, { 50794, 10, -4 }, { 45276, 10, -4 }, { 55226, 10, -4 }, { 68332, 10, -4 }, { -50768, 10, -4 }, { -58868, 10, -4 }, { -62668, 10, -4 }, { -68868, 10, -4 }, { -62668, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 11, 16, 16, 17, 17, 18, 19, 20, 21, 22, 24, 26, 27 }, aid2 { 14, 15, 11, 15, 14, 18, 19, 20, 22, 21, 24, 26, 25, 27, 25, 28, 28 } } } } } }, 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 { 507, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 9 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000000001D000001E04100000000C0CC5DE06B2C793C81408AC032572540082F8A0612A 38088834BE6C980C66A2E4B1BB94302864D411E8E807B0C0100E00000100000200000000020000 040000000000000000'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-[[2-(3-methoxyphenyl)thiazol-4-yl]methyl-propyl-amino]-N -(o-tolyl)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-methoxyphenyl)-4-thiazolyl]methyl-propylamino]-N- (2-methylphenyl)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-methoxyphenyl)-1,3-thiazol-4-yl]methyl-propylamin o]-N-(2-methylphenyl)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-methoxyphenyl)-1,3-thiazol-4-yl]methyl-propylamin o]-N-(2-methylphenyl)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-methoxyphenyl)-1,3-thiazol-4-yl]methyl-propyl-ami no]-N-(2-methylphenyl)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 "2-[[2-(3-methoxyphenyl)thiazol-4-yl]methyl-propyl-amino]-N -(o-tolyl)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/C23H27N3O2S/c1-4-12-26(15-22(27)25-21-11-6-5-8-17 (21)2)14-19-16-29-23(24-19)18-9-7-10-20(13-18)28-3/h5-11,13,16H,4,12,14-15H2,1 -3H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UYWKIXIEWZXDEK-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 { 46, 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 "409.18239829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(CC1=CSC(=N1)C2=CC(=CC=C2)OC)CC(=O)NC3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCN(CC1=CSC(=N1)C2=CC(=CC=C2)OC)CC(=O)NC3=CC=CC=C3C" }, { 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 { 827, 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 "409.18239829" } }, count { heavy-atom 29, 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 } } }