PC-Compounds ::= { { id { id cid 5019487 }, 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, s, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27, 27 }, aid2 { 3, 4, 7, 15, 5, 6, 9, 27, 8, 10, 12, 25, 45, 11, 13, 28, 12, 29, 30, 14, 16, 17, 18, 19, 20, 31, 32, 21, 33, 22, 34, 23, 35, 24, 36, 37, 38, 39, 26, 40, 26, 41, 25, 42, 25, 43, 44, 46, 47, 48 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, 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, 47, 48 }, conformers { { x { { 35823, 10, -4 }, { 38041, 10, -4 }, { 27733, 10, -4 }, { 43913, 10, -4 }, { 43041, 10, -4 }, { 33041, 10, -4 }, { 41701, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 51701, 10, -4 }, { 54791, 10, -4 }, { 46701, 10, -4 }, { 57579, 10, -4 }, { 46701, 10, -4 }, { 29945, 10, -4 }, { 53511, 10, -4 }, { 67524, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 2, 10, 0 }, { 59389, 10, -4 }, { 73402, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 46701, 10, -4 }, { 69334, 10, -4 }, { 2938, 10, -3 }, { 60096, 10, -4 }, { 57891, 10, -4 }, { 60455, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 47345, 10, -4 }, { 70046, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 56868, 10, -4 }, { 79568, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 72979, 10, -4 }, { 5207, 10, -3 }, { 2628, 10, -3 }, { 24011, 10, -4 }, { 3248, 10, -3 } }, y { { 29957, 10, -4 }, { -38522, 10, -4 }, { 24079, 10, -4 }, { 35834, 10, -4 }, { -47182, 10, -4 }, { -29862, 10, -4 }, { 21866, 10, -4 }, { 12356, 10, -4 }, { -33522, 10, -4 }, { 21866, 10, -4 }, { 12356, 10, -4 }, { 6478, 10, -4 }, { 29957, 10, -4 }, { -3522, 10, -4 }, { 38047, 10, -4 }, { 39092, 10, -4 }, { 28911, 10, -4 }, { -8522, 10, -4 }, { -8522, 10, -4 }, { 37002, 10, -4 }, { 47182, 10, -4 }, { 37002, 10, -4 }, { -18522, 10, -4 }, { -18522, 10, -4 }, { -23522, 10, -4 }, { 46137, 10, -4 }, { -43522, 10, -4 }, { 20537, 10, -4 }, { 6987, 10, -4 }, { 14878, 10, -4 }, { 40765, 10, -4 }, { 44007, 10, -4 }, { 3974, 10, -3 }, { 23247, 10, -4 }, { -5422, 10, -4 }, { -5422, 10, -4 }, { 43168, 10, -4 }, { 36353, 10, -4 }, { 30835, 10, -4 }, { 52846, 10, -4 }, { 36353, 10, -4 }, { -21622, 10, -4 }, { -21622, 10, -4 }, { 51153, 10, -4 }, { -36622, 10, -4 }, { -38153, 10, -4 }, { -46622, 10, -4 }, { -48891, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 13, 13, 14, 14, 16, 17, 18, 19, 21, 22, 23, 24 }, aid2 { 28, 16, 17, 18, 19, 21, 22, 23, 24, 26, 26, 25, 25 } } } } } }, 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 { 739, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371E07B38006000000000000000000000000001000000003060 00000000000000014000001C04184000000C28C55804B2C080400002A00324624070D200002002 001888003064980820A280919180200060980008C8071080C00E08000000000000001000000000 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-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phe nyl]methanesulfonamide" }, { 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-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phe nyl]methanesulfonamide" }, { 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-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5 -yl)phenyl]methanesulfonamide" }, { 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-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phe nyl]methanesulfonamide" }, { 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-ethylsulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl)phe nyl]methanesulfonamide" }, { 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-(1-esyl-5-phenyl-2-pyrazolin-3-yl)phenyl]methanesulfo namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(15-7-5-4-6-8-15) 13-17(19-21)14-9-11-16(12-10-14)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JQOMFXLNIZTRGX-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 { 18, 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 "407.09734851" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCS(=O)(=O)N1C(CC(=N1)C2=CC=C(C=C2)NS(=O)(=O)C)C3=CC=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 "CCS(=O)(=O)N1C(CC(=N1)C2=CC=C(C=C2)NS(=O)(=O)C)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 "2021.10.14" }, value fval { 113, 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 "407.09734851" } }, 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 3 } } }