PC-Compounds ::= { { id { id cid 16832456 }, 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 }, element { s, s, 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, 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, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 3, 4, 6, 12, 17, 20, 24, 10, 32, 13, 20, 16, 24, 38, 23, 26, 11, 28, 29, 13, 30, 31, 14, 15, 17, 18, 33, 19, 34, 18, 19, 35, 36, 37, 21, 22, 23, 25, 39, 40, 27, 26, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 3732, 10, -3 }, { 70468, 10, -4 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 55686, 10, -4 }, { 3732, 10, -3 }, { 83548, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 69535, 10, -4 }, { 63657, 10, -4 }, { 7948, 10, -3 }, { 2866, 10, -3 }, { 67725, 10, -4 }, { 7767, 10, -3 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 65066, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 57491, 10, -4 }, { 83125, 10, -4 }, { 6408, 10, -3 }, { 80192, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -7215, 10, -4 }, { 26149, 10, -4 }, { -7215, 10, -4 }, { -7215, 10, -4 }, { -47215, 10, -4 }, { 2785, 10, -4 }, { 3273, 10, -3 }, { -47215, 10, -4 }, { 54125, 10, -4 }, { 7785, 10, -4 }, { 17785, 10, -4 }, { -17215, 10, -4 }, { 22785, 10, -4 }, { -22215, 10, -4 }, { -22215, 10, -4 }, { -37215, 10, -4 }, { 18717, 10, -4 }, { -32215, 10, -4 }, { -32215, 10, -4 }, { 34809, 10, -4 }, { 43944, 10, -4 }, { 52035, 10, -4 }, { 4499, 10, -3 }, { -52215, 10, -4 }, { 6117, 10, -3 }, { 62215, 10, -4 }, { -62215, 10, -4 }, { 1959, 10, -4 }, { 8861, 10, -4 }, { 23611, 10, -4 }, { 16708, 10, -4 }, { 5885, 10, -4 }, { -19115, 10, -4 }, { -19115, 10, -4 }, { 12653, 10, -4 }, { -35315, 10, -4 }, { -35315, 10, -4 }, { -50315, 10, -4 }, { 51386, 10, -4 }, { 39974, 10, -4 }, { 66186, 10, -4 }, { 67879, 10, -4 }, { -62215, 10, -4 }, { -68415, 10, -4 }, { -62215, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 9, 9, 12, 12, 13, 14, 15, 16, 16, 21, 21, 22, 25 }, aid2 { 17, 20, 13, 20, 23, 26, 14, 15, 17, 18, 19, 18, 19, 22, 23, 25, 26 } } } } } }, 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 { 588, 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 7 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BB0006000000000000000000000000001600000003C40 0000000000000001F000001E04104000000C08C5DE04BEC192C8100AAC0335775470C2F0B0710A 3808D8BC3864980820E2E0D191842008609400E8C8071000000C00040000000000000008000000 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-[2-[2-(3-pyridyl)thiazol-4-yl]ethylsulfamoyl]phenyl]a cetamide" }, { 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-[2-[2-(3-pyridinyl)-4-thiazolyl]ethylsulfamoyl]phenyl ]acetamide" }, { 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfa moyl]phenyl]acetamide" }, { 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfamoyl]ph enyl]acetamide" }, { 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-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethylsulfamoyl]ph enyl]ethanamide" }, { 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-[2-[2-(3-pyridyl)thiazol-4-yl]ethylsulfamoyl]phenyl]a cetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H18N4O3S2/c1-13(23)21-15-4-6-17(7-5-15)27(24,2 5)20-10-8-16-12-26-18(22-16)14-3-2-9-19-11-14/h2-7,9,11-12,20H,8,10H2,1H3,(H,2 1,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NHJSEGLNJNMHFR-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 { 17, 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 "402.08203280" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H18N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2=CSC(=N2)C3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCC2=CSC(=N2)C3=CN=CC=C3" }, { 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 { 138, 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 "402.08203280" } }, 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 } } }