PC-Compounds ::= { { id { id cid 46500783 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 14, 17, 22, 8, 9, 12, 10, 11, 15, 13, 20, 22, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 14, 17, 16, 39, 40, 41, 18, 19, 18, 21, 23, 42, 25, 26, 24, 43, 27, 24, 44, 45, 28, 46, 29, 47, 48, 49, 50, 30, 51, 30, 52 }, 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, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 37051, 10, -4 }, { 54372, 10, -4 }, { 54372, 10, -4 }, { 23783, 10, -4 }, { 39284, 10, -4 }, { 26428, 10, -4 }, { 37051, 10, -4 }, { 29436, 10, -4 }, { 42704, 10, -4 }, { 23008, 10, -4 }, { 36276, 10, -4 }, { 45712, 10, -4 }, { 45712, 10, -4 }, { 54372, 10, -4 }, { 2, 10, 0 }, { 63032, 10, -4 }, { 54372, 10, -4 }, { 63032, 10, -4 }, { 71971, 10, -4 }, { 37051, 10, -4 }, { 71971, 10, -4 }, { 27203, 10, -4 }, { 81032, 10, -4 }, { 81032, 10, -4 }, { 45712, 10, -4 }, { 28391, 10, -4 }, { 20775, 10, -4 }, { 45712, 10, -4 }, { 28391, 10, -4 }, { 37051, 10, -4 }, { 24067, 10, -4 }, { 31556, 10, -4 }, { 48073, 10, -4 }, { 46689, 10, -4 }, { 17638, 10, -4 }, { 19023, 10, -4 }, { 41645, 10, -4 }, { 34155, 10, -4 }, { 2475, 10, -3 }, { 16015, 10, -4 }, { 1525, 10, -3 }, { 719, 10, -2 }, { 719, 10, -2 }, { 8639, 10, -3 }, { 8639, 10, -3 }, { 51081, 10, -4 }, { 23022, 10, -4 }, { 16026, 10, -4 }, { 16789, 10, -4 }, { 25524, 10, -4 }, { 51081, 10, -4 }, { 23022, 10, -4 } }, y { { -42821, 10, -4 }, { 27179, 10, -4 }, { -12821, 10, -4 }, { 8313, 10, -4 }, { 1984, 10, -3 }, { 3516, 10, -3 }, { -2821, 10, -4 }, { 18104, 10, -4 }, { 29236, 10, -4 }, { 25764, 10, -4 }, { 36897, 10, -4 }, { 12179, 10, -4 }, { 2179, 10, -4 }, { 17179, 10, -4 }, { 42821, 10, -4 }, { 12179, 10, -4 }, { -2821, 10, -4 }, { 2179, 10, -4 }, { 17526, 10, -4 }, { -12821, 10, -4 }, { -3167, 10, -4 }, { -1084, 10, -4 }, { 12387, 10, -4 }, { 1971, 10, -4 }, { -17821, 10, -4 }, { -17821, 10, -4 }, { -8744, 10, -4 }, { -27821, 10, -4 }, { -27821, 10, -4 }, { -32821, 10, -4 }, { 15004, 10, -4 }, { 12278, 10, -4 }, { 26136, 10, -4 }, { 33986, 10, -4 }, { 28863, 10, -4 }, { 21014, 10, -4 }, { 39997, 10, -4 }, { 42723, 10, -4 }, { 46806, 10, -4 }, { 4757, 10, -3 }, { 38836, 10, -4 }, { 23725, 10, -4 }, { -9367, 10, -4 }, { 15508, 10, -4 }, { -115, 10, -3 }, { -14721, 10, -4 }, { -14721, 10, -4 }, { -4758, 10, -4 }, { -13493, 10, -4 }, { -1273, 10, -3 }, { -30921, 10, -4 }, { -30921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 18, 19, 20, 20, 21, 23, 25, 26, 28, 29 }, aid2 { 18, 19, 21, 23, 25, 26, 24, 24, 28, 29, 30, 30 } } } } } }, 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 { 736, 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 0 }, { 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 81000000000000814000001F00000000000C0CC1980C32C0830000008802A55250008200002502 000888018864C8086032C095B1942108608400C8C9C71989808E80000000001000000000000000 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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo -2-naphthyl]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-(4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo -2-naphthalenyl]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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1 -yl)-1,4-dioxonaphthalen-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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo naphthalen-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-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)-1,4-bis(o xidanylidene)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-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]-N-(4-fluo rophenyl)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/C23H22FN3O3/c1-15(28)27(17-9-7-16(24)8-10-17)21-2 0(26-13-11-25(2)12-14-26)22(29)18-5-3-4-6-19(18)23(21)30/h3-10H,11-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HNJZDGBCOQXEKA-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 { 28, 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 "407.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.4" }, { 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)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4 )C" }, { 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)N(C1=CC=C(C=C1)F)C2=C(C(=O)C3=CC=CC=C3C2=O)N4CCN(CC4 )C" }, { 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 { 609, 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 "407.16451973" } }, count { heavy-atom 30, 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 } } }