PC-Compounds ::= { { id { id cid 4431 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 16, 29, 18, 19, 7, 8, 11, 9, 10, 14, 15, 18, 19, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 12, 38, 39, 13, 40, 41, 15, 42, 43, 16, 17, 44, 45, 22, 23, 46, 20, 21, 21, 25, 26, 24, 47, 24, 48, 49, 27, 50, 28, 51, 28, 52, 53, 54, 55, 56 }, order { single, single, 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, single, double, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, 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 { { 122619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 52619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 122619, 10, -4 }, { 62619, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 137619, 10, -4 }, { 137619, 10, -4 }, { 142619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 98695, 10, -4 }, { 91793, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 124519, 10, -4 }, { 140719, 10, -4 }, { 140719, 10, -4 }, { 148819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 122249, 10, -4 }, { 130719, 10, -4 }, { 132988, 10, -4 } }, y { { -21767, 10, -4 }, { 30427, 10, -4 }, { -4678, 10, -4 }, { -4446, 10, -4 }, { -4446, 10, -4 }, { 12874, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 12874, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { 20922, 10, -4 }, { 4827, 10, -4 }, { 17874, 10, -4 }, { 7874, 10, -4 }, { -13106, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 22874, 10, -4 }, { 2874, 10, -4 }, { 17874, 10, -4 }, { 7874, 10, -4 }, { -30427, 10, -4 }, { -15227, 10, -4 }, { -19212, 10, -4 }, { 1032, 10, -3 }, { 6335, 10, -4 }, { -19212, 10, -4 }, { -15227, 10, -4 }, { 6335, 10, -4 }, { 1032, 10, -3 }, { -6567, 10, -4 }, { -10552, 10, -4 }, { 6335, 10, -4 }, { 1032, 10, -3 }, { 2094, 10, -4 }, { -1892, 10, -4 }, { 14995, 10, -4 }, { 1898, 10, -3 }, { 9583, 10, -4 }, { -18476, 10, -4 }, { 9583, 10, -4 }, { -4446, 10, -4 }, { 29074, 10, -4 }, { -3326, 10, -4 }, { 20974, 10, -4 }, { 4774, 10, -4 }, { -33527, 10, -4 }, { -35796, 10, -4 }, { -27327, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 16, 17, 20, 20, 21, 22, 23, 25, 26, 27 }, aid2 { 16, 17, 22, 23, 21, 25, 26, 24, 24, 27, 28, 28 } } } } } }, 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 { 552, 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 7 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 80000000000058014000001E00000000000C0CC1980632C6830004008802255250008208002522 000888010F6CC80E6632C4B59B95312864C631D8E9879DC8808E80000000001010000000000000 202000000000000000'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-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindoline- 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-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]isoindole-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-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-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-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-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-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-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-[4-(2-methoxyphenyl)piperazino]butyl]isoindoline-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/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(1 5-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SJDOMIRMMUGQQK-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 { 32, 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 "393.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.5" }, { 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=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O" }, { 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=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=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 { 531, 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 "393.20524173" } }, 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 -1 } } }