PC-Compounds ::= { { id { id cid 25162000 }, 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, 49, 50, 51, 52, 53, 54 }, element { s, f, f, f, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30 }, aid2 { 6, 7, 10, 21, 28, 28, 28, 16, 11, 17, 18, 12, 16, 34, 15, 47, 12, 13, 31, 32, 33, 19, 20, 15, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 24, 26, 25, 48, 25, 49, 27, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 31, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 51777, 10, -4 }, { 2, 10, 0 }, { 28111, 10, -4 }, { 31585, 10, -4 }, { 84741, 10, -4 }, { 61174, 10, -4 }, { 4238, 10, -3 }, { 88574, 10, -4 }, { 81733, 10, -4 }, { 55197, 10, -4 }, { 95002, 10, -4 }, { 91581, 10, -4 }, { 10485, 10, -3 }, { 68465, 10, -4 }, { 65045, 10, -4 }, { 78313, 10, -4 }, { 91994, 10, -4 }, { 78726, 10, -4 }, { 10827, 10, -3 }, { 111278, 10, -4 }, { 48356, 10, -4 }, { 118118, 10, -4 }, { 121126, 10, -4 }, { 39696, 10, -4 }, { 124546, 10, -4 }, { 57017, 10, -4 }, { 39696, 10, -4 }, { 29848, 10, -4 }, { 57017, 10, -4 }, { 48356, 10, -4 }, { 97122, 10, -4 }, { 91581, 10, -4 }, { 97687, 10, -4 }, { 77748, 10, -4 }, { 68465, 10, -4 }, { 62359, 10, -4 }, { 65045, 10, -4 }, { 71151, 10, -4 }, { 9782, 10, -3 }, { 94114, 10, -4 }, { 86168, 10, -4 }, { 77649, 10, -4 }, { 7262, 10, -3 }, { 79802, 10, -4 }, { 104285, 10, -4 }, { 109157, 10, -4 }, { 51212, 10, -4 }, { 120239, 10, -4 }, { 125111, 10, -4 }, { 130652, 10, -4 }, { 62386, 10, -4 }, { 34327, 10, -4 }, { 62386, 10, -4 }, { 48356, 10, -4 } }, y { { -15229, 10, -4 }, { -26153, 10, -4 }, { -37737, 10, -4 }, { -18041, 10, -4 }, { -622, 10, -4 }, { -18649, 10, -4 }, { -11809, 10, -4 }, { 35229, 10, -4 }, { 16435, 10, -4 }, { -5832, 10, -4 }, { 27568, 10, -4 }, { 18171, 10, -4 }, { 29305, 10, -4 }, { 5302, 10, -4 }, { -4095, 10, -4 }, { 7038, 10, -4 }, { 44626, 10, -4 }, { 33492, 10, -4 }, { 38702, 10, -4 }, { 21644, 10, -4 }, { -24626, 10, -4 }, { 40438, 10, -4 }, { 23381, 10, -4 }, { -29626, 10, -4 }, { 32778, 10, -4 }, { -29626, 10, -4 }, { -39626, 10, -4 }, { -27889, 10, -4 }, { -39626, 10, -4 }, { -44626, 10, -4 }, { 33394, 10, -4 }, { 11971, 10, -4 }, { 17095, 10, -4 }, { 21184, 10, -4 }, { 11502, 10, -4 }, { 6378, 10, -4 }, { -10295, 10, -4 }, { -5172, 10, -4 }, { 42505, 10, -4 }, { 50452, 10, -4 }, { 46746, 10, -4 }, { 39598, 10, -4 }, { 32416, 10, -4 }, { 27386, 10, -4 }, { 43451, 10, -4 }, { 15818, 10, -4 }, { -1082, 10, -4 }, { 46264, 10, -4 }, { 18631, 10, -4 }, { 33854, 10, -4 }, { -26526, 10, -4 }, { -42726, 10, -4 }, { -42726, 10, -4 }, { -50826, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 13, 19, 20, 21, 21, 22, 23, 24, 26, 27, 29 }, aid2 { 12, 19, 20, 22, 23, 24, 26, 25, 25, 27, 29, 30, 30 } } } } } }, 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 { 644, 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 8 }, { 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 9 }, { 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 '00000371E07B31804000000000000000000000000000000000003060 00000000000000014000001F04104000000C28C1D814320183C00002880221521070C200102000 0008889908048808602A80D1119420086096008888071080800E00000000000400000000000000 080000000000000000'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-[2-(dimethylamino)-2-phenyl-ethyl]-3-[[2-(trifluoromethy l)phenyl]sulfonylamino]propanamide" }, { 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-[2-(dimethylamino)-2-phenylethyl]-3-[[2-(trifluoromethyl )phenyl]sulfonylamino]propanamide" }, { 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-[2-(dimethylamino)-2-phenylethyl]-3-[[2-(trifluor omethyl)phenyl]sulfonylamino]propanamide" }, { 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-[2-(dimethylamino)-2-phenylethyl]-3-[[2-(trifluoromethyl )phenyl]sulfonylamino]propanamide" }, { 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-[2-(dimethylamino)-2-phenyl-ethyl]-3-[[2-(trifluoromethy l)phenyl]sulfonylamino]propanamide" }, { 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-[2-(dimethylamino)-2-phenyl-ethyl]-3-[[2-(trifluoromethy l)phenyl]sulfonylamino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24F3N3O3S/c1-26(2)17(15-8-4-3-5-9-15)14-24-19 (27)12-13-25-30(28,29)18-11-7-6-10-16(18)20(21,22)23/h3-11,17,25H,12-14H2,1-2H 3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFYBDRIMYPRXSG-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 "443.14904730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C(CNC(=O)CCNS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C(CNC(=O)CCNS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C2=CC=CC=C2" }, { 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 { 869, 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 "443.14904730" } }, count { heavy-atom 30, 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 } } }