PC-Compounds ::= { { id { id cid 67193672 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34, 35, 37 }, aid2 { 34, 35, 36, 12, 46, 14, 48, 21, 10, 13, 15, 15, 20, 18, 21, 26, 11, 14, 38, 12, 39, 40, 13, 41, 42, 43, 44, 45, 16, 17, 47, 18, 22, 20, 21, 23, 24, 25, 49, 27, 28, 29, 30, 50, 51, 52, 53, 54, 55, 56, 57, 58, 31, 32, 33, 59, 35, 60, 34, 61, 36, 62, 63, 64, 65, 36, 66, 37, 37, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 11, below 41, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 132375, 10, -4 }, { 102295, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 107648, 10, -4 }, { 117429, 10, -4 }, { 122429, 10, -4 }, { 115738, 10, -4 }, { 100216, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 10186, 10, -3 }, { 115513, 10, -4 }, { 123093, 10, -4 }, { 124651, 10, -4 }, { 120754, 10, -4 }, { 112638, 10, -4 }, { 96931, 10, -4 }, { 94468, 10, -4 }, { 136019, 10, -4 }, { 103312, 10, -4 }, { 97688, 10, -4 }, { 75252, 10, -4 }, { 44272, 10, -4 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 6501, 10, -3 }, { 62741, 10, -4 }, { 54272, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 75252, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 75252, 10, -4 }, { 23291, 10, -4 } }, y { { 5283, 10, -4 }, { 35283, 10, -4 }, { 45283, 10, -4 }, { -17036, 10, -4 }, { -41135, 10, -4 }, { -9717, 10, -4 }, { -14717, 10, -4 }, { -14717, 10, -4 }, { 5283, 10, -4 }, { -24662, 10, -4 }, { -26741, 10, -4 }, { -18081, 10, -4 }, { -10649, 10, -4 }, { -31353, 10, -4 }, { -9717, 10, -4 }, { 283, 10, -4 }, { 5283, 10, -4 }, { 283, 10, -4 }, { 5283, 10, -4 }, { -9717, 10, -4 }, { 283, 10, -4 }, { 15283, 10, -4 }, { 10283, 10, -4 }, { -3377, 10, -4 }, { 13944, 10, -4 }, { 15283, 10, -4 }, { 20283, 10, -4 }, { 20283, 10, -4 }, { 20283, 10, -4 }, { 5283, 10, -4 }, { 30283, 10, -4 }, { 15283, 10, -4 }, { 30283, 10, -4 }, { 10283, 10, -4 }, { 25283, 10, -4 }, { 35283, 10, -4 }, { 20283, 10, -4 }, { -2244, 10, -3 }, { -32638, 10, -4 }, { -29263, 10, -4 }, { -12293, 10, -4 }, { -7005, 10, -4 }, { -528, 10, -3 }, { -26095, 10, -4 }, { -33676, 10, -4 }, { -22051, 10, -4 }, { 3383, 10, -4 }, { -45283, 10, -4 }, { -12817, 10, -4 }, { -277, 10, -4 }, { -8746, 10, -4 }, { -6477, 10, -4 }, { 10844, 10, -4 }, { 19313, 10, -4 }, { 17044, 10, -4 }, { 15283, 10, -4 }, { 21483, 10, -4 }, { 15283, 10, -4 }, { 17183, 10, -4 }, { 23383, 10, -4 }, { -917, 10, -4 }, { 33383, 10, -4 }, { 9914, 10, -4 }, { 12183, 10, -4 }, { 20653, 10, -4 }, { 33383, 10, -4 }, { 23383, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 12, 15, 16, 17, 18, 22, 22, 23, 23, 27, 28, 29, 30, 31, 33, 34, 35 }, aid2 { 15, 20, 14, 4, 16, 17, 18, 20, 27, 28, 29, 30, 31, 33, 35, 34, 36, 36, 37, 37 } } } } } }, 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 { 779, 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 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 '00000371E07B31800000000000000000000000000001600000003C60 8000000000000001D000001F00000800000E3CE19A0E3FF093081200A802377774008280293112 2009D8213874988A7072C09D919460086E8602D8C827D898C28F80000000001000000000000000 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 "2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[ (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-pr opanamide" }, { 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-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[( 2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethylpr opanamide" }, { 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-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methylpheny l)-6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin -3-yl]-N,2-dimethylpropanamide" }, { 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-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[( 2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpr opanamide" }, { 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-[3,5-bis(fluoranyl)phenyl]-N-[4-(4-fluoranyl-2-methyl-ph enyl)-6-[(2S,4R)-2-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-N, 2-dimethyl-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 "2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[ (2S,4R)-4-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-N,2-dimethyl-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/C28H30F3N3O3/c1-16-7-18(29)5-6-23(16)24-12-26(34- 14-22(36)11-21(34)15-35)32-13-25(24)33(4)27(37)28(2,3)17-8-19(30)10-20(31)9-17 /h5-10,12-13,21-22,35-36H,11,14-15H2,1-4H3/t21-,22+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DPLCKCPXBLJSAF-FCHUYYIVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "513.22392631" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H30F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3 )F)F)N4CC(CC4CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3 )F)F)N4C[C@@H](C[C@H]4CO)O" }, { 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 { 769, 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 "513.22392631" } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }