PC-Compounds ::= { { id { id cid 46700789 }, 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 }, element { f, f, o, o, n, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 32, 32, 33 }, aid2 { 30, 31, 9, 20, 14, 12, 13, 14, 14, 17, 48, 20, 32, 25, 33, 10, 11, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 16, 18, 19, 43, 17, 44, 45, 46, 47, 21, 23, 22, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 53, 30, 54, 31, 55, 30, 56, 31, 57, 33, 58, 59 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, 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, 59 }, conformers { { x { { 89282, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 66592, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 6001, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 85991, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 23291, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 } }, y { { -55, 10, -1 }, { -55, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 281, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -319, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -69, 10, -2 }, { -288, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { -288, 10, -2 }, { 288, 10, -2 }, { -369, 10, -2 }, { -612, 10, -2 }, { -612, 10, -2 }, { -369, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 18, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27, 28, 29, 32 }, aid2 { 20, 32, 25, 33, 21, 23, 22, 24, 25, 26, 27, 28, 29, 30, 31, 30, 31, 33 } } } } } }, 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 { 567, 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 6 }, { 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 7 }, { 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 '00000371E07BB1800000000000000000000000000000000000003C78 8100000000000001D000001F00100000000D14E19A0E3D8493C81400A802306754040288243152 2008C8801B30888E60628091109F2800AA96029888071080C00E80000000000000000000000000 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-[3,3-bis(4-fluorophenyl)propyl]-4-pyrazin-2-yloxy-piperi dine-1-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-[3,3-bis(4-fluorophenyl)propyl]-4-(2-pyrazinyloxy)-1-pip eridinecarboxamide" }, { 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-[3,3-bis(4-fluorophenyl)propyl]-4-pyrazin-2-yloxy piperidine-1-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-[3,3-bis(4-fluorophenyl)propyl]-4-pyrazin-2-yloxypiperid ine-1-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-[3,3-bis(4-fluorophenyl)propyl]-4-pyrazin-2-yloxy-piperi dine-1-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-[3,3-bis(4-fluorophenyl)propyl]-4-pyrazin-2-yloxy-piperi dine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H26F2N4O2/c26-20-5-1-18(2-6-20)23(19-3-7-21(27 )8-4-19)9-12-30-25(32)31-15-10-22(11-16-31)33-24-17-28-13-14-29-24/h1-8,13-14, 17,22-23H,9-12,15-16H2,(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MPNWZPXDQGSZCC-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 { 39, 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 "452.20238241" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H26F2N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1OC2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C 4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1OC2=NC=CN=C2)C(=O)NCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C 4)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 { 674, 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 "452.20238241" } }, count { heavy-atom 33, 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 } } }