PC-Compounds ::= { { id { id cid 2892073 }, 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, 57 }, element { 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, c, h, h, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32 }, aid2 { 11, 19, 20, 7, 8, 11, 9, 10, 15, 14, 19, 20, 9, 33, 34, 10, 35, 36, 37, 38, 39, 40, 12, 13, 41, 42, 14, 43, 44, 45, 46, 21, 22, 17, 18, 23, 19, 24, 20, 25, 28, 47, 29, 48, 26, 27, 30, 49, 31, 50, 30, 51, 31, 52, 32, 53, 32, 54, 55, 56, 57 }, 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, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 63821, 10, -4 }, { 55161, 10, -4 }, { 2052, 10, -3 }, { 55161, 10, -4 }, { 55161, 10, -4 }, { 37841, 10, -4 }, { 63821, 10, -4 }, { 46501, 10, -4 }, { 63821, 10, -4 }, { 46501, 10, -4 }, { 55161, 10, -4 }, { 46501, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 55161, 10, -4 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 63821, 10, -4 }, { 46501, 10, -4 }, { 38001, 10, -4 }, { 55601, 10, -4 }, { 2008, 10, -3 }, { 4666, 10, -3 }, { 29021, 10, -4 }, { 63821, 10, -4 }, { 46501, 10, -4 }, { 55681, 10, -4 }, { 2, 10, 0 }, { 55161, 10, -4 }, { 65942, 10, -4 }, { 69927, 10, -4 }, { 40395, 10, -4 }, { 4438, 10, -3 }, { 69927, 10, -4 }, { 65942, 10, -4 }, { 4438, 10, -3 }, { 40395, 10, -4 }, { 4438, 10, -3 }, { 40395, 10, -4 }, { 48621, 10, -4 }, { 52607, 10, -4 }, { 3572, 10, -3 }, { 31735, 10, -4 }, { 69191, 10, -4 }, { 41132, 10, -4 }, { 60934, 10, -4 }, { 14747, 10, -4 }, { 46587, 10, -4 }, { 29045, 10, -4 }, { 69191, 10, -4 }, { 41132, 10, -4 }, { 61062, 10, -4 }, { 14619, 10, -4 }, { 55161, 10, -4 } }, y { { -2154, 10, -4 }, { -27154, 10, -4 }, { -27154, 10, -4 }, { 12846, 10, -4 }, { 32846, 10, -4 }, { -27154, 10, -4 }, { 17846, 10, -4 }, { 17846, 10, -4 }, { 27846, 10, -4 }, { 27846, 10, -4 }, { 2846, 10, -4 }, { -2154, 10, -4 }, { -12154, 10, -4 }, { -17154, 10, -4 }, { 42846, 10, -4 }, { -47154, 10, -4 }, { -42154, 10, -4 }, { -42154, 10, -4 }, { -32154, 10, -4 }, { -32154, 10, -4 }, { 47846, 10, -4 }, { 47846, 10, -4 }, { -57569, 10, -4 }, { -47222, 10, -4 }, { -47222, 10, -4 }, { -62846, 10, -4 }, { -62846, 10, -4 }, { 57846, 10, -4 }, { 57846, 10, -4 }, { -57638, 10, -4 }, { -57638, 10, -4 }, { 62846, 10, -4 }, { 1202, 10, -3 }, { 18923, 10, -4 }, { 18923, 10, -4 }, { 1202, 10, -3 }, { 2677, 10, -3 }, { 33672, 10, -4 }, { 33672, 10, -4 }, { 2677, 10, -3 }, { 3672, 10, -4 }, { -323, 10, -3 }, { -1798, 10, -3 }, { -11077, 10, -4 }, { -11328, 10, -4 }, { -1823, 10, -3 }, { 44746, 10, -4 }, { 44746, 10, -4 }, { -4406, 10, -3 }, { -4406, 10, -3 }, { -69046, 10, -4 }, { -69046, 10, -4 }, { 60946, 10, -4 }, { 60946, 10, -4 }, { -60717, 10, -4 }, { -60717, 10, -4 }, { 69046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 16, 17, 18, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 21, 22, 17, 18, 23, 24, 25, 28, 29, 26, 27, 30, 31, 30, 31, 32, 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 { 681, 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C78 C1020000000000F15400001E00000000000C08C1980430C0C30000008802255250008200002502 000888010864C8086032C09591942108608620C8C9871C8BC08E80000200001000000000040000 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-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzo[de]isoquino line-1,3-dione" }, { 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-[4-oxo-4-(4-phenyl-1-piperazinyl)butyl]benzo[de]isoquino line-1,3-dione" }, { 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-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzo[de]isoquino line-1,3-dione" }, { 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-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzo[de]isoquino line-1,3-dione" }, { 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-[4-oxidanylidene-4-(4-phenylpiperazin-1-yl)butyl]benzo[d e]isoquinoline-1,3-dione" }, { 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-[4-keto-4-(4-phenylpiperazino)butyl]benzo[de]isoquinolin e-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H25N3O3/c30-23(28-17-15-27(16-18-28)20-9-2-1-3 -10-20)13-6-14-29-25(31)21-11-4-7-19-8-5-12-22(24(19)21)26(29)32/h1-5,7-12H,6, 13-18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IANLJNDSNUCKNG-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 { 35, 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 "427.18959167" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H25N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C 3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C 3=O" }, { 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 "427.18959167" } }, count { heavy-atom 32, 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 } } }