PC-Compounds ::= { { id { id cid 4409536 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 29, 29, 29 }, aid2 { 26, 15, 18, 28, 8, 9, 12, 10, 11, 13, 14, 28, 40, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 19, 20, 18, 16, 17, 21, 18, 22, 23, 38, 24, 39, 25, 41, 27, 42, 26, 43, 26, 44, 27, 45, 46, 29, 47, 48, 49 }, order { single, double, double, double, 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, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 115942, 10, -4 }, { 2866, 10, -3 }, { 115942, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 66592, 10, -4 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 1213, 10, -2 }, { 1213, 10, -2 }, { 66401, 10, -4 }, { 57932, 10, -4 }, { 60201, 10, -4 } }, y { { -325, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { -175, 10, -2 }, { -325, 10, -2 }, { 2292, 10, -4 }, { -275, 10, -2 }, { 12708, 10, -4 }, { 275, 10, -2 }, { 325, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -63, 10, -2 }, { -306, 10, -2 }, { 144, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { -144, 10, -2 }, { -387, 10, -2 }, { -829, 10, -4 }, { 15829, 10, -4 }, { 37869, 10, -4 }, { 356, 10, -2 }, { 27131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 16, 16, 17, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 17, 21, 22, 23, 24, 25, 27, 26, 26, 27 } } } } } }, 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 { 706, 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 3 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 81000000000000814000001F00100000000C0CC1980C32C083C000008802A55250008200002502 000888018864C8086032C095B1942108609400C8C9C71989808E80000000001000000000000000 200000000000000000'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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphth yl]acetamide" }, { 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-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphth alenyl]acetamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxona phthalen-2-yl]acetamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthale n-2-yl]acetamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-bis(oxidanylid ene)naphthalen-2-yl]ethanamide" }, { 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-[4-(4-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl] acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20FN3O3/c1-14(27)24-19-20(22(29)18-5-3-2-4-17 (18)21(19)28)26-12-10-25(11-13-26)16-8-6-15(23)7-9-16/h2-9H,10-13H2,1H3,(H,24, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CBWCMDQHOHYNBE-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 { 29, 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 "393.14886967" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C4=CC=C(C=C4)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 { 697, 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 "393.14886967" } }, count { heavy-atom 29, 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 4 } } }