PC-Compounds ::= { { id { id cid 60420218 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 2, 3, 6, 15, 13, 8, 13, 29, 11, 34, 10, 25, 10, 12, 28, 13, 14, 16, 19, 14, 17, 30, 31, 32, 33, 20, 21, 18, 35, 18, 36, 37, 22, 38, 23, 39, 24, 40, 26, 41, 27, 42, 27, 43, 26, 44, 46, 45 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 12, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 4269, 10, -3 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 2866, 10, -3 } }, y { { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { -0, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -0, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 35, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { -35, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { -45, 10, -1 }, { 5, 10, 0 }, { 35, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { 45, 10, -1 }, { -138, 10, -2 }, { -181, 10, -2 }, { -9631, 10, -4 }, { -119, 10, -2 }, { -20369, 10, -4 }, { 131, 10, -2 }, { 281, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { -319, 10, -2 }, { 481, 10, -2 }, { 238, 10, -2 }, { -481, 10, -2 }, { 562, 10, -2 }, { 319, 10, -2 }, { -481, 10, -2 }, { 481, 10, -2 }, { -562, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 9, 10, 11, 11, 15, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 10, 25, 12, 14, 16, 19, 14, 17, 20, 21, 18, 18, 22, 23, 24, 26, 27, 27, 26 } } } } } }, 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 { 584, 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 '00000371E07B30004000000000000000000000000000000000003C60 8000000000000001D000001E04104000000C28C1DE043EC192C81002A80335775470C280303502 2008D8B93864D80860F2C09591942108609600C8C9871C88008E00000040000000000000008000 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 "3-(benzenesulfonamido)-N-[1-(2-pyridyl)ethyl]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 "3-(benzenesulfonamido)-N-[1-(2-pyridinyl)ethyl]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 "3-(benzenesulfonamido)-N-(1-pyridin-2-ylethyl)benza mide" }, { 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 "3-(benzenesulfonamido)-N-(1-pyridin-2-ylethyl)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 "3-(phenylsulfonylamino)-N-(1-pyridin-2-ylethyl)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 "3-(benzenesulfonamido)-N-[1-(2-pyridyl)ethyl]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/C20H19N3O3S/c1-15(19-12-5-6-13-21-19)22-20(24)16- 8-7-9-17(14-16)23-27(25,26)18-10-3-2-4-11-18/h2-15,23H,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XLGFETPJTQZJOU-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 { 26, 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 "381.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=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 "2021.05.07" }, value fval { 965, 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 "381.11471265" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }