PC-Compounds ::= { { id { id cid 58988104 }, 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, 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, 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, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 4, 5, 7, 10, 11, 14, 13, 8, 13, 29, 43, 44, 12, 15, 11, 13, 18, 12, 16, 20, 28, 17, 30, 31, 19, 32, 19, 33, 23, 24, 21, 34, 35, 22, 36, 22, 37, 38, 25, 39, 26, 40, 27, 41, 27, 42, 45 }, order { double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 57932, 10, -4 }, { 49272, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 } }, y { { 2345, 10, -3 }, { -655, 10, -3 }, { -2155, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { -655, 10, -3 }, { 3345, 10, -3 }, { -155, 10, -3 }, { -2155, 10, -3 }, { 1345, 10, -3 }, { -1655, 10, -3 }, { 845, 10, -3 }, { -1655, 10, -3 }, { -155, 10, -3 }, { -655, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -3155, 10, -3 }, { -155, 10, -3 }, { -2155, 10, -3 }, { -3655, 10, -3 }, { -3155, 10, -3 }, { 1345, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 2845, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { -473, 10, -4 }, { -7376, 10, -4 }, { -1275, 10, -3 }, { 1155, 10, -3 }, { -3465, 10, -3 }, { -465, 10, -3 }, { -1845, 10, -3 }, { -4275, 10, -3 }, { -3465, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 2655, 10, -3 }, { 2655, 10, -3 }, { 3655, 10, -3 }, { 3655, 10, -3 }, { 3465, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 15, 16, 17, 17, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 12, 15, 11, 18, 12, 16, 20, 19, 19, 23, 24, 21, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 583, 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 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 6 }, { 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 '00000371E07B38004000000000000000000000000000000000003060 C0000000000000015000001E04104000000C0CA1D80230C782C00402880225525070C208102522 00088819066CC80C2636C4B59B86396CE6F411C8E98798C8208E00000000200800000000000040 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 "2-benzyloxy-N-(3-sulfamoylphenyl)benzamide" }, { 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-phenylmethoxy-N-(3-sulfamoylphenyl)benzamide" }, { 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-phenylmethoxy-N-(3-sulfamoylphenyl)benzamide" }, { 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-phenylmethoxy-N-(3-sulfamoylphenyl)benzamide" }, { 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-phenylmethoxy-N-(3-sulfamoylphenyl)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 "2-benzoxy-N-(3-sulfamoylphenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18N2O4S/c21-27(24,25)17-10-6-9-16(13-17)22-20 (23)18-11-4-5-12-19(18)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23)(H2,21,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ALBOEZVZJCXXNB-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 { 28, 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 "382.09872823" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)N" }, { 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 { 107, 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 "382.09872823" } }, 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 } } }