PC-Compounds ::= { { id { id cid 131664 }, 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 { cl, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28 }, aid2 { 29, 11, 12, 7, 11, 16, 16, 25, 25, 29, 8, 9, 30, 12, 31, 32, 10, 17, 11, 18, 13, 14, 33, 34, 15, 35, 36, 21, 22, 37, 23, 19, 38, 20, 39, 20, 40, 41, 42, 43, 44, 45, 46, 47, 24, 48, 26, 49, 26, 27, 28, 50, 29, 51 }, order { single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 30, 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 { { 10337, 10, -3 }, { 39609, 10, -4 }, { 45594, 10, -4 }, { 50749, 10, -4 }, { 68069, 10, -4 }, { 85669, 10, -4 }, { 49718, 10, -4 }, { 57161, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 41671, 10, -4 }, { 55099, 10, -4 }, { 62542, 10, -4 }, { 6048, 10, -3 }, { 67923, 10, -4 }, { 59409, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 65861, 10, -4 }, { 77428, 10, -4 }, { 59409, 10, -4 }, { 68069, 10, -4 }, { 7673, 10, -3 }, { 7673, 10, -3 }, { 85669, 10, -4 }, { 9473, 10, -3 }, { 9473, 10, -3 }, { 55504, 10, -4 }, { 62914, 10, -4 }, { 60438, 10, -4 }, { 68295, 10, -4 }, { 65818, 10, -4 }, { 54727, 10, -4 }, { 57203, 10, -4 }, { 69201, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 59794, 10, -4 }, { 64582, 10, -4 }, { 71927, 10, -4 }, { 79354, 10, -4 }, { 83321, 10, -4 }, { 75502, 10, -4 }, { 5404, 10, -3 }, { 68069, 10, -4 }, { 85597, 10, -4 }, { 100087, 10, -4 } }, y { { 19224, 10, -4 }, { 33302, 10, -4 }, { -9992, 10, -4 }, { 19466, 10, -4 }, { 19466, 10, -4 }, { 19119, 10, -4 }, { 9578, 10, -4 }, { 29, 10, -2 }, { 7486, 10, -4 }, { 16146, 10, -4 }, { 23517, 10, -4 }, { -6885, 10, -4 }, { -13564, 10, -4 }, { -23349, 10, -4 }, { -30027, 10, -4 }, { 24466, 10, -4 }, { -1174, 10, -4 }, { 16146, 10, -4 }, { -1174, 10, -4 }, { 7486, 10, -4 }, { -39812, 10, -4 }, { -2692, 10, -3 }, { 34466, 10, -4 }, { 39466, 10, -4 }, { 24466, 10, -4 }, { 34466, 10, -4 }, { 39812, 10, -4 }, { 34674, 10, -4 }, { 24257, 10, -4 }, { 11808, 10, -4 }, { 587, 10, -4 }, { 8163, 10, -4 }, { -15876, 10, -4 }, { -83, 10, -2 }, { -21036, 10, -4 }, { -28612, 10, -4 }, { -2396, 10, -3 }, { -6543, 10, -4 }, { 21516, 10, -4 }, { -6543, 10, -4 }, { 7486, 10, -4 }, { -38534, 10, -4 }, { -45879, 10, -4 }, { -41091, 10, -4 }, { -32814, 10, -4 }, { -24994, 10, -4 }, { -21027, 10, -4 }, { 37566, 10, -4 }, { 45666, 10, -4 }, { 46012, 10, -4 }, { 37794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 9, 9, 10, 16, 17, 18, 19, 23, 24, 25, 26, 27, 28 }, aid2 { 16, 25, 25, 29, 8, 10, 17, 18, 23, 19, 20, 20, 24, 26, 26, 27, 28, 29 } } } } } }, 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 { 613, 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 4 }, { 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 6 }, { 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 '00000371E07B30000400000000000000000000000001600000003C58 80000000000058B1FC00001E02000000000D2EC19B2433B0DF081000A802A37274008280292507 A00998213866D88828FAC19F91842108688702C8C9A71C88C08E80000000001000000000000000 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 "2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxo-hexyl )isoindolin-1-one" }, { 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 "2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl) -3H-isoindol-1-one" }, { 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 "2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl) -3H-isoindol-1-one" }, { 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 "2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl) -3H-isoindol-1-one" }, { 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 "2-(7-chloranyl-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxidan ylidene-hexyl)-3H-isoindol-1-one" }, { 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 "2-(7-chloro-1,8-naphthyridin-2-yl)-3-(2-keto-5-methyl-hexy l)isoindolin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6- 18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7 ,10,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HIUPRQPBWVEQJJ-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 { 46, 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 "407.1400546" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "407.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCC(=O)CC1C2=CC=CC=C2C(=O)N1C3=NC4=C(C=C3)C=CC(=N4)Cl" }, { 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 { 632, 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 "407.1400546" } }, count { heavy-atom 29, 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 } } }