PC-Compounds ::= { { id { id cid 46948223 }, 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, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 9, 17, 28, 23, 31, 25, 9, 10, 37, 7, 8, 9, 11, 10, 13, 12, 32, 33, 14, 34, 35, 36, 17, 18, 15, 38, 16, 39, 16, 19, 40, 21, 20, 41, 23, 24, 22, 25, 22, 42, 43, 26, 27, 44, 30, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 11, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 886, 10, -2 }, { 62607, 10, -4 }, { 45981, 10, -4 }, { 104137, 10, -4 }, { 72764, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 80864, 10, -4 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 6969, 10, -3 }, { 79836, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 70707, 10, -4 }, { 87936, 10, -4 }, { 3732, 10, -3 }, { 86908, 10, -4 }, { 69679, 10, -4 }, { 7778, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 95008, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 53479, 10, -4 }, { 2, 10, 0 }, { 9398, 10, -3 }, { 45981, 10, -4 }, { 83572, 10, -4 }, { 86827, 10, -4 }, { 7559, 10, -3 }, { 67784, 10, -4 }, { 6379, 10, -3 }, { 7469, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 93596, 10, -4 }, { 6402, 10, -3 }, { 77142, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 5601, 10, -3 }, { 47819, 10, -4 }, { 50947, 10, -4 }, { 14631, 10, -4 }, { 100147, 10, -4 }, { 93343, 10, -4 }, { 87813, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 } }, y { { -2077, 10, -3 }, { 1308, 10, -4 }, { 423, 10, -3 }, { 2068, 10, -3 }, { -28817, 10, -4 }, { -12722, 10, -4 }, { -1577, 10, -3 }, { -6859, 10, -4 }, { -2077, 10, -3 }, { -2577, 10, -3 }, { -3206, 10, -4 }, { 3089, 10, -4 }, { -1077, 10, -3 }, { -3077, 10, -3 }, { -1577, 10, -3 }, { -2577, 10, -3 }, { 7172, 10, -4 }, { 8952, 10, -4 }, { -1077, 10, -3 }, { 18899, 10, -4 }, { 17119, 10, -4 }, { 22982, 10, -4 }, { -77, 10, -3 }, { -1577, 10, -3 }, { 24763, 10, -4 }, { 423, 10, -3 }, { -1077, 10, -3 }, { 5391, 10, -4 }, { -77, 10, -3 }, { 3471, 10, -3 }, { 1423, 10, -3 }, { -12436, 10, -4 }, { -516, 10, -3 }, { -1301, 10, -4 }, { 2693, 10, -4 }, { -5112, 10, -4 }, { -3471, 10, -3 }, { -457, 10, -3 }, { -3697, 10, -3 }, { -2887, 10, -3 }, { 6421, 10, -4 }, { 1965, 10, -3 }, { 2915, 10, -3 }, { -2197, 10, -3 }, { 1043, 10, -3 }, { -1387, 10, -3 }, { 11051, 10, -4 }, { 7923, 10, -4 }, { -269, 10, -4 }, { 233, 10, -3 }, { 35348, 10, -4 }, { 40877, 10, -4 }, { 34073, 10, -4 }, { 1423, 10, -3 }, { 2043, 10, -3 }, { 1423, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 10, 12, 12, 13, 14, 15, 17, 18, 19, 19, 20, 21, 23, 24, 26, 27 }, aid2 { 11, 10, 13, 14, 17, 18, 15, 16, 16, 21, 20, 23, 24, 22, 22, 26, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 666, 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 "2021.05.07" }, 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 '00000371E07A38000000000000000000000000000001600000003060 C0000000000058015000001E00100000000E0C81980232C682C004008802A55250008208002522 00088801066CC80C2632C4B59B84312864D411C8E9879CDCF2CFA8000200000A00005000040000 140000000000000000'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 "3-[(5-acetyl-2-methoxy-phenyl)methyl]-5-(2-methoxyphenyl)- 3-methyl-indolin-2-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 "3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(2-methoxyphenyl)-3 -methyl-1H-indol-2-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 "3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(2-methoxyphenyl)-3 -methyl-1H-indol-2-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 "3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(2-methoxyphenyl)-3 -methyl-1H-indol-2-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 "3-[(5-ethanoyl-2-methoxy-phenyl)methyl]-5-(2-methoxyphenyl )-3-methyl-1H-indol-2-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 "3-(5-acetyl-2-methoxy-benzyl)-5-(2-methoxyphenyl)-3-methyl -oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H25NO4/c1-16(28)17-10-12-23(30-3)19(13-17)15-2 6(2)21-14-18(9-11-22(21)27-25(26)29)20-7-5-6-8-24(20)31-4/h5-14H,15H2,1-4H3,(H ,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "URFFEDIUNMMOFH-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 { 44, 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 "415.17835828" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC(=C(C=C1)OC)CC2(C3=C(C=CC(=C3)C4=CC=CC=C4OC)NC2 =O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC(=C(C=C1)OC)CC2(C3=C(C=CC(=C3)C4=CC=CC=C4OC)NC2 =O)C" }, { 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 { 646, 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 "415.17835828" } }, count { heavy-atom 31, 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 } } }