PC-Compounds ::= { { id { id cid 70789827 }, 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 }, element { s, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 25, 25, 25, 27 }, aid2 { 3, 4, 6, 11, 26, 27, 23, 9, 10, 23, 26, 53, 24, 26, 19, 28, 29, 20, 30, 31, 16, 17, 13, 14, 32, 33, 15, 34, 35, 23, 36, 37, 25, 38, 39, 21, 40, 22, 41, 21, 22, 24, 42, 43, 44, 45, 46, 47, 48, 49, 27, 50, 51, 52, 54 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 26865, 10, -4 }, { 3, 10, 0 }, { 40878, 10, -4 }, { 3809, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 38621, 10, -4 }, { 44499, 10, -4 }, { 42688, 10, -4 }, { 40432, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3681, 10, -3 }, { 3, 10, 0 }, { 46309, 10, -4 }, { 35, 10, -1 }, { 2191, 10, -3 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 49639, 10, -4 }, { 48806, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 35291, 10, -4 }, { 36125, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 41293, 10, -4 }, { 49954, 10, -4 }, { 51325, 10, -4 }, { 47044, 10, -4 }, { 16013, 10, -4 } }, y { { 45078, 10, -4 }, { -10311, 10, -4 }, { 45078, 10, -4 }, { 45078, 10, -4 }, { -28582, 10, -4 }, { 55078, 10, -4 }, { -18401, 10, -4 }, { -8, 10, -2 }, { 60078, 10, -4 }, { 60078, 10, -4 }, { 35078, 10, -4 }, { -44762, 10, -4 }, { -52852, 10, -4 }, { -35626, 10, -4 }, { -61988, 10, -4 }, { 30078, 10, -4 }, { 30078, 10, -4 }, { 15078, 10, -4 }, { 70078, 10, -4 }, { 70078, 10, -4 }, { 20078, 10, -4 }, { 20078, 10, -4 }, { -27536, 10, -4 }, { 5078, 10, -4 }, { -70078, 10, -4 }, { -10311, 10, -4 }, { -8, 10, -2 }, { 54252, 10, -4 }, { 61154, 10, -4 }, { 61154, 10, -4 }, { 54252, 10, -4 }, { -41295, 10, -4 }, { -49222, 10, -4 }, { -56319, 10, -4 }, { -48392, 10, -4 }, { -39094, 10, -4 }, { -31167, 10, -4 }, { -58521, 10, -4 }, { -66448, 10, -4 }, { 33178, 10, -4 }, { 33178, 10, -4 }, { 70078, 10, -4 }, { 76278, 10, -4 }, { 70078, 10, -4 }, { 70078, 10, -4 }, { 76278, 10, -4 }, { 70078, 10, -4 }, { 16978, 10, -4 }, { 16978, 10, -4 }, { -73722, 10, -4 }, { -75094, 10, -4 }, { -66434, 10, -4 }, { -17753, 10, -4 }, { 1116, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 11, 11, 16, 17, 18, 18, 24 }, aid2 { 26, 27, 24, 26, 16, 17, 21, 22, 21, 22, 27 } } } } } }, 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 { 553, 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 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 '00000371E07B30006000000000000000000000000001600000003000 0000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271888800E10000000000000002000000000 000000000000000000'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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]hexanamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]hexanamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl] hexanamide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]hexanam ide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]hexanam ide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]hexanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H27N3O3S2/c1-4-7-8-9-18(23)21-19-20-17(14-26-1 9)15-10-12-16(13-11-15)27(24,25)22(5-2)6-3/h10-14H,4-9H2,1-3H3,(H,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XOGJVAARLHCNEE-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 { 39, 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 "409.14938408" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H27N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)S(=O)(=O)N(CC)CC" }, { 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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.14938408" } }, count { heavy-atom 27, 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 } } }