PC-Compounds ::= { { id { id cid 23640940 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, o, o, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 33, 37, 34, 38, 31, 32, 37, 38, 17, 21, 53, 18, 22, 54, 19, 31, 61, 20, 32, 62, 13, 15, 21, 14, 16, 22, 17, 23, 18, 24, 19, 43, 44, 20, 45, 46, 25, 26, 47, 48, 49, 50, 51, 52, 27, 55, 28, 56, 29, 57, 30, 58, 29, 59, 30, 60, 63, 64, 33, 34, 65, 66, 67, 68, 36, 37, 39, 38, 40, 41, 69, 42, 70, 42, 71, 72 }, order { single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 85458, 10, -4 }, { 97884, 10, -4 }, { 79244, 10, -4 }, { 104097, 10, -4 }, { 81886, 10, -4 }, { 84993, 10, -4 }, { 46783, 10, -4 }, { 96674, 10, -4 }, { 62781, 10, -4 }, { 87634, 10, -4 }, { 46783, 10, -4 }, { 87169, 10, -4 }, { 3732, 10, -3 }, { 81333, 10, -4 }, { 49889, 10, -4 }, { 84062, 10, -4 }, { 3732, 10, -3 }, { 87238, 10, -4 }, { 59674, 10, -4 }, { 90741, 10, -4 }, { 52619, 10, -4 }, { 96631, 10, -4 }, { 2866, 10, -3 }, { 71391, 10, -4 }, { 2866, 10, -3 }, { 83203, 10, -4 }, { 2, 10, 0 }, { 67355, 10, -4 }, { 2, 10, 0 }, { 73261, 10, -4 }, { 72566, 10, -4 }, { 94312, 10, -4 }, { 75673, 10, -4 }, { 91206, 10, -4 }, { 98349, 10, -4 }, { 101456, 10, -4 }, { 88564, 10, -4 }, { 94778, 10, -4 }, { 105028, 10, -4 }, { 111241, 10, -4 }, { 114813, 10, -4 }, { 11792, 10, -3 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 78593, 10, -4 }, { 80237, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 9621, 10, -3 }, { 94566, 10, -4 }, { 58819, 10, -4 }, { 101634, 10, -4 }, { 48709, 10, -4 }, { 101709, 10, -4 }, { 2866, 10, -3 }, { 6773, 10, -3 }, { 2866, 10, -3 }, { 86864, 10, -4 }, { 14631, 10, -4 }, { 61192, 10, -4 }, { 5864, 10, -3 }, { 81567, 10, -4 }, { 14631, 10, -4 }, { 70759, 10, -4 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 85737, 10, -4 }, { 8738, 10, -3 }, { 103102, 10, -4 }, { 113167, 10, -4 }, { 118954, 10, -4 }, { 123986, 10, -4 } }, y { { -29261, 10, -4 }, { 876, 10, -3 }, { -48271, 10, -4 }, { 2777, 10, -3 }, { -12313, 10, -4 }, { -2807, 10, -4 }, { -80058, 10, -4 }, { 72593, 10, -4 }, { -4289, 10, -3 }, { 33151, 10, -4 }, { -63963, 10, -4 }, { 59605, 10, -4 }, { -6701, 10, -3 }, { 67652, 10, -4 }, { -54458, 10, -4 }, { 50099, 10, -4 }, { -7701, 10, -3 }, { 75722, 10, -4 }, { -52396, 10, -4 }, { 42656, 10, -4 }, { -7201, 10, -3 }, { 62652, 10, -4 }, { -6201, 10, -3 }, { 68732, 10, -4 }, { -8201, 10, -3 }, { 84871, 10, -4 }, { -6701, 10, -3 }, { 77881, 10, -4 }, { -7701, 10, -3 }, { 85951, 10, -4 }, { -40828, 10, -4 }, { 25708, 10, -4 }, { -31323, 10, -4 }, { 16203, 10, -4 }, { -17694, 10, -4 }, { -8188, 10, -4 }, { -19756, 10, -4 }, { -745, 10, -4 }, { -25136, 10, -4 }, { -6126, 10, -4 }, { -23074, 10, -4 }, { -13569, 10, -4 }, { -48261, 10, -4 }, { -53584, 10, -4 }, { 5302, 10, -3 }, { 4522, 10, -3 }, { -58592, 10, -4 }, { -53269, 10, -4 }, { 39736, 10, -4 }, { 47536, 10, -4 }, { -7201, 10, -3 }, { 5899, 10, -3 }, { -85951, 10, -4 }, { 76211, 10, -4 }, { -5581, 10, -3 }, { 63728, 10, -4 }, { -8821, 10, -3 }, { 89875, 10, -4 }, { -6391, 10, -3 }, { 7855, 10, -3 }, { -38276, 10, -4 }, { 31873, 10, -4 }, { -8011, 10, -3 }, { 91624, 10, -4 }, { -25126, 10, -4 }, { -3045, 10, -3 }, { 19123, 10, -4 }, { 11324, 10, -4 }, { -3103, 10, -3 }, { -233, 10, -4 }, { -27689, 10, -4 }, { -1229, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 17, 18, 23, 24, 25, 26, 27, 28, 35, 35, 36, 39, 40, 41 }, aid2 { 17, 21, 18, 22, 13, 21, 14, 22, 17, 23, 18, 24, 25, 26, 27, 28, 29, 30, 29, 30, 36, 39, 40, 41, 42, 42 } } } } } }, 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 { 872, 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 6 }, { 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 4 }, { 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 14 }, { 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 '00000371E07FB800000000000000000000000000000162C000003060 C000000000005801FE00001E00100000000C08E19E063CC8F2C99400A80335F75C028280203502 2008D9A1786CD80A26F2C0B59D87310864D601D8E987DBC8E08E80000000001200000000000000 240000000000000000'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 "bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl] benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] ester" }, { 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 "bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzene-1,2-dicarboxylate" }, { 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 "bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzene-1,2-dicarboxylate" }, { 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 "bis[2-[2-(1H-indol-3-yl)ethylamino]-2-oxidanylidene-ethyl] benzene-1,2-dicarboxylate" }, { 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 "benzene-1,2-dicarboxylic acid bis[2-[2-(1H-indol-3-yl)ethylamino]-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H30N4O6/c37-29(33-15-13-21-17-35-27-11-5-3-7-2 3(21)27)19-41-31(39)25-9-1-2-10-26(25)32(40)42-20-30(38)34-16-14-22-18-36-28-1 2-6-4-8-24(22)28/h1-12,17-18,35-36H,13-16,19-20H2,(H,33,37)(H,34,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CIZZFMCVQXUXLS-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 { 45, 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 "566.21653469" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H30N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "566.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)COC(=O)C3=CC=CC=C3C(=O)OCC(=O )NCCC4=CNC5=CC=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)COC(=O)C3=CC=CC=C3C(=O)OCC(=O )NCCC4=CNC5=CC=CC=C54" }, { 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 { 142, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "566.21653469" } }, count { heavy-atom 42, 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 } } }