PC-Compounds ::= { { id { id cid 69712885 }, 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 }, 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, 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, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 31, 31, 31, 16, 29, 25, 30, 19, 10, 12, 39, 19, 20, 45, 12, 26, 11, 37, 38, 14, 15, 13, 19, 21, 17, 40, 18, 41, 17, 18, 42, 43, 22, 23, 24, 44, 27, 46, 28, 47, 26, 48, 27, 28, 49, 50, 51, 31, 52, 53, 32, 33, 34, 54, 35, 55, 36, 56, 36, 57, 58 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 137583, 10, -4 }, { 141244, 10, -4 }, { 127583, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -2116, 10, -3 }, { -75, 10, -2 }, { -384, 10, -3 }, { -125, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -213, 10, -2 }, { -387, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -63, 10, -2 }, { -294, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 213, 10, -2 }, { 456, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 13, 14, 15, 16, 16, 20, 20, 21, 22, 23, 24, 25, 25, 30, 30, 32, 33, 34, 35 }, aid2 { 12, 26, 14, 15, 13, 21, 17, 18, 17, 18, 22, 23, 24, 27, 28, 26, 27, 28, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 658, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B31800000000000000000000000000000000000003C60 C100000000000001D400001F00100000000C0CE19A163DF692C81400A802377774008288293522 2009D8A13E6CD88C26FAC4FD9B8639A8ECD413C8E9E7B8D1020E20400000000000004080000000 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-phenoxyphenyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]me thylamino]pyridine-3-carboxamide" }, { 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-phenoxyphenyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]me thylamino]-3-pyridinecarboxamide" }, { 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-phenoxyphenyl)-2-[[4-(2,2,2-trifluoroethoxy)ph enyl]methylamino]pyridine-3-carboxamide" }, { 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-phenoxyphenyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]me thylamino]pyridine-3-carboxamide" }, { 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-phenoxyphenyl)-2-[[4-[2,2,2-tris(fluoranyl)ethoxy]phe nyl]methylamino]pyridine-3-carboxamide" }, { 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-phenoxyphenyl)-2-[[4-(2,2,2-trifluoroethoxy)benzyl]am ino]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H22F3N3O3/c28-27(29,30)18-35-21-12-8-19(9-13-2 1)17-32-25-24(7-4-16-31-25)26(34)33-20-10-14-23(15-11-20)36-22-5-2-1-3-6-22/h1 -16H,17-18H2,(H,31,32)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JXGFQLHJIOVQFB-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 { 67, 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 "493.16132606" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H22F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=C(C= C4)OCC(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)NCC4=CC=C(C= C4)OCC(F)(F)F" }, { 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 { 725, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.16132606" } }, count { heavy-atom 36, 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 } } }