PC-Compounds ::= { { id { id cid 16194419 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 18, 10, 22, 28, 23, 29, 7, 10, 11, 7, 15, 33, 8, 30, 9, 12, 10, 13, 14, 31, 32, 16, 34, 17, 35, 18, 19, 20, 21, 17, 36, 37, 24, 25, 40, 23, 38, 22, 39, 26, 26, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 8, 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 }, conformers { { x { { 82619, 10, -4 }, { 49889, 10, -4 }, { 82816, 10, -4 }, { 75673, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 59674, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 79244, 10, -4 }, { 77619, 10, -4 }, { 92601, 10, -4 }, { 85458, 10, -4 }, { 42408, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 45749, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 56419, 10, -4 }, { 88819, 10, -4 }, { 64519, 10, -4 }, { 85311, 10, -4 }, { 80719, 10, -4 }, { 9388, 10, -3 }, { 98668, 10, -4 }, { 91323, 10, -4 }, { 86736, 10, -4 }, { 91524, 10, -4 }, { 84179, 10, -4 } }, y { { -8384, 10, -4 }, { -25937, 10, -4 }, { -1594, 10, -4 }, { 32303, 10, -4 }, { -8384, 10, -4 }, { 9168, 10, -4 }, { -337, 10, -4 }, { -3384, 10, -4 }, { -13384, 10, -4 }, { -16432, 10, -4 }, { -8384, 10, -4 }, { 1616, 10, -4 }, { -18384, 10, -4 }, { -17045, 10, -4 }, { 1123, 10, -3 }, { -3384, 10, -4 }, { -13384, 10, -4 }, { -17045, 10, -4 }, { -25705, 10, -4 }, { 20736, 10, -4 }, { 3787, 10, -4 }, { 585, 10, -3 }, { 22798, 10, -4 }, { -25705, 10, -4 }, { -34365, 10, -4 }, { 15355, 10, -4 }, { -34365, 10, -4 }, { 469, 10, -4 }, { 34365, 10, -4 }, { 4056, 10, -4 }, { -6264, 10, -4 }, { -2279, 10, -4 }, { 13783, 10, -4 }, { 7816, 10, -4 }, { -24584, 10, -4 }, { -284, 10, -4 }, { -16484, 10, -4 }, { 2535, 10, -3 }, { -2106, 10, -4 }, { -25705, 10, -4 }, { -25705, 10, -4 }, { -39734, 10, -4 }, { 16633, 10, -4 }, { -39734, 10, -4 }, { -5598, 10, -4 }, { 1747, 10, -4 }, { 6535, 10, -4 }, { 28298, 10, -4 }, { 35644, 10, -4 }, { 40432, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 8, 9, 12, 13, 14, 14, 15, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 6, 9, 12, 13, 16, 17, 18, 19, 20, 21, 17, 24, 25, 23, 22, 26, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 55, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B30000400000000000000000000000001600000003060 C0000000000058015000001E02100000000C0EC1982633C683C004008802255250008208002527 000888810E6EC88C2732C5B79B8431286FD71FC8E9A79CF88F8E8000000A001100000000001400 220000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyanilino)isoindo lin-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyanilino)-3H-iso indol-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyanilino)-3H< /I>-isoindol-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyanilino)-3H-iso indol-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(2-chlorophenyl)methyl]-3-[(3,5-dimethoxyphenyl)amino]- 3H-isoindol-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-chlorobenzyl)-3-(3,5-dimethoxyanilino)isoindolin-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21ClN2O3/c1-28-17-11-16(12-18(13-17)29-2)25-2 2-19-8-4-5-9-20(19)23(27)26(22)14-15-7-3-6-10-21(15)24/h3-13,22,25H,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XBBKJQVUCFFHDF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.1240702" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)NC2C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)NC2C3=CC=CC=C3C(=O)N2CC4=CC=CC=C4Cl)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 508, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.1240702" } }, 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 } } }