PC-Compounds ::= { { id { id cid 60159761 }, 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 { cl, s, o, o, o, o, 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, 2, 2, 2, 2, 3, 3, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 4, 5, 8, 9, 11, 16, 21, 21, 22, 41, 10, 28, 29, 11, 30, 31, 12, 13, 14, 15, 17, 19, 32, 18, 33, 20, 34, 18, 21, 35, 36, 37, 38, 20, 39, 40, 23, 24, 25, 42, 26, 43, 27, 44, 27, 45 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 { { 35784, 10, -4 }, { 37634, 10, -4 }, { 36354, 10, -4 }, { 28498, 10, -4 }, { 46769, 10, -4 }, { 53104, 10, -4 }, { 35784, 10, -4 }, { 41701, 10, -4 }, { 33566, 10, -4 }, { 35823, 10, -4 }, { 39444, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 49444, 10, -4 }, { 34013, 10, -4 }, { 44444, 10, -4 }, { 49836, 10, -4 }, { 52534, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 44444, 10, -4 }, { 35784, 10, -4 }, { 27123, 10, -4 }, { 44444, 10, -4 }, { 27123, 10, -4 }, { 44444, 10, -4 }, { 35784, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 28426, 10, -4 }, { 29259, 10, -4 }, { 23356, 10, -4 }, { 53088, 10, -4 }, { 36534, 10, -4 }, { 50484, 10, -4 }, { 56002, 10, -4 }, { 49188, 10, -4 }, { 58431, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 30414, 10, -4 }, { 21754, 10, -4 }, { 49813, 10, -4 }, { 21754, 10, -4 }, { 49813, 10, -4 } }, y { { -61033, 10, -4 }, { 26581, 10, -4 }, { -155, 10, -4 }, { 30649, 10, -4 }, { 22514, 10, -4 }, { -21033, 10, -4 }, { -21033, 10, -4 }, { 35717, 10, -4 }, { 17446, 10, -4 }, { 43807, 10, -4 }, { 9356, 10, -4 }, { 52942, 10, -4 }, { 42762, 10, -4 }, { 9356, 10, -4 }, { 61033, 10, -4 }, { -6033, 10, -4 }, { 53988, 10, -4 }, { -155, 10, -4 }, { 50852, 10, -4 }, { 59987, 10, -4 }, { -16033, 10, -4 }, { -31033, 10, -4 }, { -36033, 10, -4 }, { -36033, 10, -4 }, { -46033, 10, -4 }, { -46033, 10, -4 }, { -51033, 10, -4 }, { 3225, 10, -3 }, { 40177, 10, -4 }, { 20913, 10, -4 }, { 12986, 10, -4 }, { 37098, 10, -4 }, { 14372, 10, -4 }, { 66697, 10, -4 }, { 47822, 10, -4 }, { 54636, 10, -4 }, { 60154, 10, -4 }, { -2071, 10, -4 }, { 50204, 10, -4 }, { 65003, 10, -4 }, { -17933, 10, -4 }, { -32933, 10, -4 }, { -32933, 10, -4 }, { -49133, 10, -4 }, { -49133, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 11, 12, 13, 14, 15, 16, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 11, 16, 12, 13, 14, 15, 19, 18, 20, 18, 20, 23, 24, 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 { 598, 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 4 }, { 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 1 }, { 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 '00000371E07A38004400000000000000000000000001200000003060 0000000000000001D000001E06100000000C0E85D820B2C482C0044A8802A5525072C208002527 10088801C66EC80E2632E5B7BF873928E4D411F8E987989F826E80004000001000000000800000 200000000000000000'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-chlorophenyl)-5-(o-tolylmethylsulfonylmethyl)furan-2- carboxamide" }, { 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-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl ]-2-furancarboxamide" }, { 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-chlorophenyl)-5-[(2-methylphenyl)methylsulfony lmethyl]furan-2-carboxamide" }, { 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-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl ]furan-2-carboxamide" }, { 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-chlorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl ]furan-2-carboxamide" }, { 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-chlorophenyl)-5-[(2-methylbenzyl)sulfonylmethyl]-2-fu ramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H18ClNO4S/c1-14-4-2-3-5-15(14)12-27(24,25)13-1 8-10-11-19(26-18)20(23)22-17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VAEWCVVYVMRACI-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 { 39, 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 "403.0645069" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18ClNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)Cl" }, { 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 { 848, 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 "403.0645069" } }, 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 } } }