PC-Compounds ::= { { id { id cid 11489199 }, 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 }, element { cl, 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, 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, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 29, 31, 32, 12, 45, 14, 47, 21, 10, 13, 15, 15, 20, 19, 21, 26, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 16, 17, 46, 19, 23, 21, 22, 24, 25, 20, 48, 27, 28, 29, 30, 49, 50, 51, 52, 53, 54, 55, 56, 57, 32, 58, 31, 59, 33, 34, 60, 35, 35, 36, 61, 36, 62, 63, 64 }, 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, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 37, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 13, below 40, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 106603, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 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 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 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 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 23291, 10, -4 }, { 89282, 10, -4 } }, y { { 20283, 10, -4 }, { 10283, 10, -4 }, { 40283, 10, -4 }, { -12035, 10, -4 }, { -36135, 10, -4 }, { -4717, 10, -4 }, { -9717, 10, -4 }, { -9717, 10, -4 }, { 10283, 10, -4 }, { -19662, 10, -4 }, { -21741, 10, -4 }, { -13081, 10, -4 }, { -5649, 10, -4 }, { -26353, 10, -4 }, { -4717, 10, -4 }, { 5283, 10, -4 }, { 10283, 10, -4 }, { 10283, 10, -4 }, { 5283, 10, -4 }, { -4717, 10, -4 }, { 5283, 10, -4 }, { 15283, 10, -4 }, { 20283, 10, -4 }, { 1623, 10, -4 }, { 18944, 10, -4 }, { 20283, 10, -4 }, { 25283, 10, -4 }, { 10283, 10, -4 }, { 25283, 10, -4 }, { 25283, 10, -4 }, { 15283, 10, -4 }, { 30283, 10, -4 }, { 35283, 10, -4 }, { 35283, 10, -4 }, { 25283, 10, -4 }, { 40283, 10, -4 }, { -1744, 10, -3 }, { -27638, 10, -4 }, { -24263, 10, -4 }, { -7293, 10, -4 }, { -2005, 10, -4 }, { -28, 10, -3 }, { -21095, 10, -4 }, { -28676, 10, -4 }, { -17051, 10, -4 }, { 8383, 10, -4 }, { -40283, 10, -4 }, { -7817, 10, -4 }, { 4723, 10, -4 }, { -3746, 10, -4 }, { -1477, 10, -4 }, { 15844, 10, -4 }, { 24313, 10, -4 }, { 22044, 10, -4 }, { 20283, 10, -4 }, { 26483, 10, -4 }, { 20283, 10, -4 }, { 28383, 10, -4 }, { 4083, 10, -4 }, { 22183, 10, -4 }, { 38383, 10, -4 }, { 38383, 10, -4 }, { 28383, 10, -4 }, { 46483, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 12, 15, 16, 17, 19, 22, 22, 23, 23, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 15, 20, 14, 4, 16, 17, 19, 20, 27, 28, 29, 30, 32, 31, 33, 34, 35, 35, 36, 36 } } } } } }, 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 { 752, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B31800400000000000000000000000001600000003C60 8000000000000001D000001F02000800000E3EE19A2E3FF093081200A802377774008280293117 2009D8213876988A7072C19F919460086E8602D8C827D898C28F80000000000100000000000000 020000000000000000'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-(2-chlorophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrol idin-1-yl]-3-pyridyl]-2-(3,5-difluorophenyl)-N,2-dimethyl-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-[4-(2-chlorophenyl)-6-[4-hydroxy-2-(hydroxymethyl)-1-pyr rolidinyl]-3-pyridinyl]-2-(3,5-difluorophenyl)-N,2-dimethylpropanamide" }, { 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-(2-chlorophenyl)-6-[4-hydroxy-2-(hydroxymethyl )pyrrolidin-1-yl]pyridin-3-yl]-2-(3,5-difluorophenyl)-N,2-dimethylpropa namide" }, { 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-(2-chlorophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrol idin-1-yl]pyridin-3-yl]-2-(3,5-difluorophenyl)-N,2-dimethylpropanamide" }, { 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-(2-chlorophenyl)-6-[2-(h ydroxymethyl)-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 "N-[4-(2-chlorophenyl)-6-(4-hydroxy-2-methylol-pyrrolidino) -3-pyridyl]-2-(3,5-difluorophenyl)-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/C27H28ClF2N3O3/c1-27(2,16-8-17(29)10-18(30)9-16)2 6(36)32(3)24-13-31-25(33-14-20(35)11-19(33)15-34)12-22(24)21-6-4-5-7-23(21)28/ h4-10,12-13,19-20,34-35H,11,14-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DQCODEVYMRMUFS-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 { 45, 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 "515.1787258" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28ClF2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C1=CC(=CC(=C1)F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl )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 "CC(C)(C1=CC(=CC(=C1)F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl )N4CC(CC4CO)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 "515.1787258" } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }