PC-Compounds ::= { { id { id cid 60357699 }, 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 }, element { s, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 4, 5, 8, 11, 22, 25, 21, 29, 20, 10, 31, 12, 20, 36, 13, 14, 18, 19, 15, 16, 15, 32, 16, 33, 34, 35, 20, 21, 24, 22, 37, 23, 38, 26, 25, 25, 39, 27, 40, 28, 41, 28, 42, 43, 30, 44, 45, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 } }, y { { -1, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 3, 10, 0 }, { 3, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 45, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { 31, 10, -2 }, { 181, 10, -2 }, { -62, 10, -2 }, { 262, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 }, { 562, 10, -2 }, { 481, 10, -2 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { 5, 10, -1 }, { -12, 10, -2 }, { 5, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 14, 17, 17, 18, 19, 21, 22, 23, 24, 26, 27 }, aid2 { 13, 14, 18, 19, 15, 16, 15, 16, 21, 24, 22, 23, 26, 25, 25, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 664, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B39804000000000000000000000000000000000003060 C0000000000000015000001F04104000000C0CA1D80A32C782C00402880225525070C208102522 00088819066CC80C2636C4B59B863968E6F411C8E98798C8208E00008000000800000001000000 100000000000000000'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-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxy-b enzamide" }, { 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-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxybe nzamide" }, { 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-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-e thoxybenzamide" }, { 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-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxybe nzamide" }, { 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-[[3,4-bis(fluoranyl)phenyl]sulfonylamino]phenyl]-2-et hoxy-benzamide" }, { 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-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxy-b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18F2N2O4S/c1-2-29-20-6-4-3-5-17(20)21(26)24-1 4-7-9-15(10-8-14)25-30(27,28)16-11-12-18(22)19(23)13-16/h3-13,25H,2H2,1H3,(H,2 4,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YUYLFEDHIIPPKS-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 { 38, 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 "432.09553456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18F2N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F )F" }, { 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 { 929, 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 "432.09553456" } }, count { heavy-atom 30, 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 } } }