PC-Compounds ::= { { id { id cid 5307358 }, 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, 53, 54, 55, 56 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 18, 19, 24, 32, 30, 33, 9, 10, 14, 11, 12, 19, 17, 18, 22, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 16, 18, 15, 20, 17, 21, 42, 43, 24, 23, 44, 23, 45, 25, 26, 46, 27, 28, 47, 29, 48, 31, 49, 30, 50, 30, 51, 32, 52, 53, 54, 55, 56 }, order { double, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 71962, 10, -4 }, { 8453, 10, -3 }, { 2, 10, 0 }, { 2057, 10, -3 }, { 12726, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 8726, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 81424, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 9726, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 10226, 10, -3 }, { 10226, 10, -3 }, { 3675, 10, -3 }, { 11226, 10, -3 }, { 11226, 10, -3 }, { 11726, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 13226, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 78913, 10, -4 }, { 86798, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 9916, 10, -3 }, { 9916, 10, -3 }, { 42647, 10, -4 }, { 11536, 10, -3 }, { 11536, 10, -3 }, { 37304, 10, -4 }, { 20016, 10, -4 }, { 12689, 10, -3 }, { 13536, 10, -3 }, { 137629, 10, -4 } }, y { { -2694, 10, -4 }, { -10142, 10, -4 }, { 7306, 10, -4 }, { 28184, 10, -4 }, { -27694, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { -27694, 10, -4 }, { -7694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { -22694, 10, -4 }, { -7694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -35742, 10, -4 }, { -19647, 10, -4 }, { 12306, 10, -4 }, { -22694, 10, -4 }, { -37694, 10, -4 }, { -27694, 10, -4 }, { -32694, 10, -4 }, { 22306, 10, -4 }, { -19034, 10, -4 }, { -36354, 10, -4 }, { 28184, 10, -4 }, { -19034, 10, -4 }, { -36354, 10, -4 }, { -27694, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { -36354, 10, -4 }, { -12444, 10, -4 }, { -12444, 10, -4 }, { 6229, 10, -4 }, { 13132, 10, -4 }, { -1618, 10, -4 }, { -852, 10, -3 }, { 17055, 10, -4 }, { 17055, 10, -4 }, { -41411, 10, -4 }, { -38834, 10, -4 }, { -19594, 10, -4 }, { -43894, 10, -4 }, { -35794, 10, -4 }, { -13665, 10, -4 }, { -41724, 10, -4 }, { 26268, 10, -4 }, { -13665, 10, -4 }, { -41724, 10, -4 }, { 4271, 10, -3 }, { 4271, 10, -3 }, { -39454, 10, -4 }, { -41724, 10, -4 }, { -33254, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 13, 15, 16, 20, 21, 22, 22, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 24, 32, 15, 16, 20, 21, 23, 23, 25, 26, 27, 28, 29, 31, 30, 30, 32 } } } } } }, 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 { 744, 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 5 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000001624000003C60 8000000000005801D000001E00000000000C0CE1980632C6830004408802AD52D0028208002522 00088801CE6CC80E6632C4B5BF973928E4C611D8E987BDDFC28E80400200001000000080040000 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 "7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxy phenyl)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 "7-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]-2-( 4-methoxyphenyl)-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 "7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxy phenyl)-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 "7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxy phenyl)-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 "7-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-2-(4-meth oxyphenyl)-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 "7-[4-(2-furoyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)i soindolin-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/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5 -20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H, 11-14,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KKVJEPPHGWHDKW-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 { 23, 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 "445.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C 5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C 5=CC=CO5" }, { 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 { 833, 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 "445.16377084" } }, count { heavy-atom 33, 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 } } }