PC-Compounds ::= { { id { id cid 24791474 }, 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 }, element { f, f, o, o, o, 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, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 25, 27, 17, 7, 20, 21, 22, 15, 16, 17, 18, 9, 10, 13, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 18, 19, 20, 46, 21, 47, 48, 23, 24, 25, 49, 26, 50, 27, 27, 51 }, order { single, single, double, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 66804, 10, -4 }, { 37891, 10, -4 }, { 3732, 10, -3 }, { 52791, 10, -4 }, { 40981, 10, -4 }, { 56412, 10, -4 }, { 61412, 10, -4 }, { 46631, 10, -4 }, { 54721, 10, -4 }, { 45586, 10, -4 }, { 6048, 10, -3 }, { 54602, 10, -4 }, { 58669, 10, -4 }, { 42846, 10, -4 }, { 56859, 10, -4 }, { 50981, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5251, 10, -3 }, { 66428, 10, -4 }, { 65561, 10, -4 }, { 40431, 10, -4 }, { 45983, 10, -4 }, { 59737, 10, -4 }, { 51621, 10, -4 }, { 4367, 10, -3 }, { 39521, 10, -4 }, { 64786, 10, -4 }, { 6562, 10, -3 }, { 50295, 10, -4 }, { 49462, 10, -4 }, { 62976, 10, -4 }, { 63809, 10, -4 }, { 43494, 10, -4 }, { 3668, 10, -3 }, { 42198, 10, -4 }, { 59967, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 } }, y { { -59078, 10, -4 }, { -69078, 10, -4 }, { 8355, 10, -4 }, { -8201, 10, -4 }, { -29078, 10, -4 }, { 18536, 10, -4 }, { 131, 10, -3 }, { 52987, 10, -4 }, { 61647, 10, -4 }, { 55066, 10, -4 }, { 69078, 10, -4 }, { 65011, 10, -4 }, { 43851, 10, -4 }, { 35761, 10, -4 }, { 26626, 10, -4 }, { 19581, 10, -4 }, { 94, 10, -2 }, { 131, 10, -3 }, { -8201, 10, -4 }, { -14078, 10, -4 }, { -24078, 10, -4 }, { -39078, 10, -4 }, { -44078, 10, -4 }, { -44078, 10, -4 }, { -54078, 10, -4 }, { -54078, 10, -4 }, { -59078, 10, -4 }, { 48168, 10, -4 }, { 58003, 10, -4 }, { 66254, 10, -4 }, { 55066, 10, -4 }, { 489, 10, -2 }, { 72723, 10, -4 }, { 74448, 10, -4 }, { 70908, 10, -4 }, { 63722, 10, -4 }, { 39391, 10, -4 }, { 47318, 10, -4 }, { 40221, 10, -4 }, { 32294, 10, -4 }, { 22166, 10, -4 }, { 30093, 10, -4 }, { 25747, 10, -4 }, { 20229, 10, -4 }, { 13415, 10, -4 }, { -10116, 10, -4 }, { -29905, 10, -4 }, { -23002, 10, -4 }, { -40978, 10, -4 }, { -40978, 10, -4 }, { -57178, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 18, 19, 22, 22, 23, 24, 25, 26 }, aid2 { 7, 20, 18, 19, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 476, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 8 }, { 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 '00000371E07B31800000000000000000000000000001E20000003000 0000000000000001C000001F00040000000D0CE1960E328693100400A901A57252028208002622 00289821FE6CDA0D663A84B59F9639A8E6C6198AE9C7BFD4820E00000000000000000000000000 000000000000000000'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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N- methyl-isoxazole-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N- methyl-3-isoxazolecarboxamide" }, { 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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)met hyl]-N-methyl-1,2-oxazole-3-carboxamide" }, { 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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N- methyl-1,2-oxazole-3-carboxamide" }, { 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 "5-[[3,4-bis(fluoranyl)phenoxy]methyl]-N-(3-cyclopentylprop yl)-N-methyl-1,2-oxazole-3-carboxamide" }, { 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-(3-cyclopentylpropyl)-5-[(3,4-difluorophenoxy)methyl]-N- methyl-isoxazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H24F2N2O3/c1-24(10-4-7-14-5-2-3-6-14)20(25)19- 12-16(27-23-19)13-26-15-8-9-17(21)18(22)11-15/h8-9,11-12,14H,2-7,10,13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AUCIFNSRKLFDBB-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 { 48, 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 "378.17549896" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H24F2N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "378.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCCC1CCCC1)C(=O)C2=NOC(=C2)COC3=CC(=C(C=C3)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CCCC1CCCC1)C(=O)C2=NOC(=C2)COC3=CC(=C(C=C3)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 "2021.05.07" }, value fval { 556, 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 "378.17549896" } }, count { heavy-atom 27, 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 } } }