PC-Compounds ::= { { id { id cid 16188379 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 26, 27, 15, 8, 23, 24, 25, 9, 11, 14, 10, 12, 15, 18, 10, 13, 31, 32, 33, 12, 34, 35, 36, 37, 16, 17, 38, 39, 40, 18, 19, 41, 20, 42, 22, 21, 43, 21, 44, 45, 23, 46, 24, 47, 48, 26, 27, 28, 29, 30, 49, 30, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 31, 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 }, conformers { { x { { 108031, 10, -4 }, { 76385, 10, -4 }, { 45981, 10, -4 }, { 79128, 10, -4 }, { 88141, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 78195, 10, -4 }, { 92208, 10, -4 }, { 102153, 10, -4 }, { 8633, 10, -3 }, { 106221, 10, -4 }, { 90398, 10, -4 }, { 100343, 10, -4 }, { 45981, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 59739, 10, -4 }, { 7218, 10, -3 }, { 78628, 10, -4 }, { 112387, 10, -4 }, { 86753, 10, -4 }, { 102864, 10, -4 } }, y { { -2449, 10, -3 }, { -3858, 10, -3 }, { -194, 10, -4 }, { -3558, 10, -4 }, { -22399, 10, -4 }, { 34806, 10, -4 }, { 14806, 10, -4 }, { 3873, 10, -4 }, { 29806, 10, -4 }, { 19806, 10, -4 }, { 29806, 10, -4 }, { 19806, 10, -4 }, { 34806, 10, -4 }, { 44806, 10, -4 }, { 4806, 10, -4 }, { 29806, 10, -4 }, { 44806, 10, -4 }, { -194, 10, -4 }, { 34806, 10, -4 }, { 49806, 10, -4 }, { 44806, 10, -4 }, { -10139, 10, -4 }, { -12219, 10, -4 }, { -21354, 10, -4 }, { -31535, 10, -4 }, { -3258, 10, -3 }, { -39625, 10, -4 }, { -41716, 10, -4 }, { -4876, 10, -3 }, { -49806, 10, -4 }, { 36006, 10, -4 }, { 20882, 10, -4 }, { 1398, 10, -3 }, { 28729, 10, -4 }, { 35632, 10, -4 }, { 1398, 10, -3 }, { 20882, 10, -4 }, { 44806, 10, -4 }, { 51006, 10, -4 }, { 44806, 10, -4 }, { 23606, 10, -4 }, { 47906, 10, -4 }, { 31706, 10, -4 }, { 56006, 10, -4 }, { 47906, 10, -4 }, { -14288, 10, -4 }, { -22854, 10, -4 }, { -27539, 10, -4 }, { -42364, 10, -4 }, { -53776, 10, -4 }, { -5547, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 9, 13, 13, 16, 17, 18, 19, 20, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 23, 18, 13, 16, 17, 19, 20, 22, 21, 21, 23, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 568, 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 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 5 }, { 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 8000000000000001D000001F00040000000C2CE19E0E328693100400A903A57252028208002622 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 "[5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl]-(4-methyl-3 -phenyl-piperazin-1-yl)methanone" }, { 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 "[5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl]-(4-methyl-3 -phenyl-1-piperazinyl)methanone" }, { 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 "[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-methy l-3-phenylpiperazin-1-yl)methanone" }, { 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 "[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-methy l-3-phenylpiperazin-1-yl)methanone" }, { 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-[[2,6-bis(fluoranyl)phenoxy]methyl]-1,2-oxazol-3-yl]-(4 -methyl-3-phenyl-piperazin-1-yl)methanone" }, { 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 "[5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl]-(4-methyl-3 -phenyl-piperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21F2N3O3/c1-26-10-11-27(13-20(26)15-6-3-2-4-7 -15)22(28)19-12-16(30-25-19)14-29-21-17(23)8-5-9-18(21)24/h2-9,12,20H,10-11,13 -14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMGOQBMPMWYBNH-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 { 32, 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 "413.15509786" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1C2=CC=CC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1C2=CC=CC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4F)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 { 588, 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 "413.15509786" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }