PC-Compounds ::= { { id { id cid 70789813 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 28 }, aid2 { 3, 4, 6, 16, 27, 28, 21, 14, 15, 21, 27, 56, 26, 27, 10, 11, 29, 30, 12, 31, 32, 13, 33, 34, 21, 35, 36, 20, 37, 38, 22, 39, 40, 23, 41, 42, 17, 18, 24, 43, 25, 44, 24, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 28, 57 }, order { double, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, 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 }, { 44499, 10, -4 }, { 38621, 10, -4 }, { 40432, 10, -4 }, { 42688, 10, -4 }, { 46309, 10, -4 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 42242, 10, -4 }, { 3681, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2191, 10, -3 }, { 49639, 10, -4 }, { 48806, 10, -4 }, { 33481, 10, -4 }, { 34314, 10, -4 }, { 35291, 10, -4 }, { 36125, 10, -4 }, { 47828, 10, -4 }, { 46995, 10, -4 }, { 51449, 10, -4 }, { 50616, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 36578, 10, -4 }, { 3972, 10, -3 }, { 47906, 10, -4 }, { 4486, 10, -3 }, { 3866, 10, -3 }, { 3246, 10, -3 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 47044, 10, -4 }, { 16013, 10, -4 } }, y { { 49646, 10, -4 }, { -5743, 10, -4 }, { 49646, 10, -4 }, { 49646, 10, -4 }, { -24014, 10, -4 }, { 59646, 10, -4 }, { -13833, 10, -4 }, { 3768, 10, -4 }, { -48284, 10, -4 }, { -40194, 10, -4 }, { -5742, 10, -3 }, { -31059, 10, -4 }, { -6551, 10, -3 }, { 64646, 10, -4 }, { 64646, 10, -4 }, { 39646, 10, -4 }, { 34646, 10, -4 }, { 34646, 10, -4 }, { 19646, 10, -4 }, { -74646, 10, -4 }, { -22969, 10, -4 }, { 74646, 10, -4 }, { 74646, 10, -4 }, { 24646, 10, -4 }, { 24646, 10, -4 }, { 9645, 10, -4 }, { -5743, 10, -4 }, { 3768, 10, -4 }, { -51751, 10, -4 }, { -43825, 10, -4 }, { -36727, 10, -4 }, { -44654, 10, -4 }, { -53953, 10, -4 }, { -6188, 10, -3 }, { -34526, 10, -4 }, { -26599, 10, -4 }, { -68977, 10, -4 }, { -6105, 10, -3 }, { 58819, 10, -4 }, { 65722, 10, -4 }, { 65722, 10, -4 }, { 58819, 10, -4 }, { 37746, 10, -4 }, { 37746, 10, -4 }, { -72124, 10, -4 }, { -80309, 10, -4 }, { -77167, 10, -4 }, { 74646, 10, -4 }, { 80846, 10, -4 }, { 74646, 10, -4 }, { 74646, 10, -4 }, { 80846, 10, -4 }, { 74646, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { -13185, 10, -4 }, { 5684, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 16, 16, 17, 18, 19, 19, 26 }, aid2 { 27, 28, 26, 27, 17, 18, 24, 25, 24, 25, 28 } } } } } }, 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 { 568, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 11 }, { 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 '00000371E07B30006000000000000000000000000001600000003000 0000000000000001C000001E04104000000C08C5DE04B39192C8100AAC0325727470C2F0B9610A 3909883D3824988820B2A099118420086891028888271888808E10000000000000002000000000 000000000000000000'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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]heptanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-2-thiazolyl]heptanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl] heptanamide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]heptana mide" }, { 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 "N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]heptana mide" }, { 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-[4-[4-(diethylsulfamoyl)phenyl]thiazol-2-yl]enanthamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H29N3O3S2/c1-4-7-8-9-10-19(24)22-20-21-18(15-2 7-20)16-11-13-17(14-12-16)28(25,26)23(5-2)6-3/h11-15H,4-10H2,1-3H3,(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ODJICJIWVIFXBK-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 { 45, 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 "423.16503414" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H29N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC(=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 "2021.10.14" }, value sval "CCCCCCC(=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 "2021.10.14" }, value fval { 116, 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 "423.16503414" } }, 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 } } }