PC-Compounds ::= { { id { id cid 3499 }, 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 }, element { 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, 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, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 23, 33, 20, 22, 9, 11, 12, 20, 22, 44, 16, 29, 30, 25, 26, 46, 10, 12, 13, 10, 19, 18, 14, 34, 35, 36, 15, 20, 16, 37, 38, 17, 22, 39, 40, 21, 26, 23, 41, 24, 42, 25, 27, 24, 43, 28, 45, 31, 47, 32, 48, 49, 50, 51, 52, 53, 54, 32, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, 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, 57, 58, 59 }, conformers { { x { { 2866, 10, -3 }, { 51346, 10, -4 }, { 84843, 10, -4 }, { 64103, 10, -4 }, { 67238, 10, -4 }, { 5696, 10, -3 }, { 94221, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 60531, 10, -4 }, { 76726, 10, -4 }, { 63638, 10, -4 }, { 84806, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61346, 10, -4 }, { 94263, 10, -4 }, { 76743, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 100112, 10, -4 }, { 8478, 10, -3 }, { 98362, 10, -4 }, { 110061, 10, -4 }, { 60066, 10, -4 }, { 47175, 10, -4 }, { 10831, 10, -3 }, { 11416, 10, -3 }, { 2, 10, 0 }, { 71035, 10, -4 }, { 72679, 10, -4 }, { 76139, 10, -4 }, { 56706, 10, -4 }, { 55062, 10, -4 }, { 67464, 10, -4 }, { 69107, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 65332, 10, -4 }, { 79751, 10, -4 }, { 96106, 10, -4 }, { 94735, 10, -4 }, { 113688, 10, -4 }, { 54173, 10, -4 }, { 61992, 10, -4 }, { 65959, 10, -4 }, { 48453, 10, -4 }, { 41108, 10, -4 }, { 45896, 10, -4 }, { 110852, 10, -4 }, { 120328, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 15908, 10, -4 }, { 31578, 10, -4 }, { 42398, 10, -4 }, { -2139, 10, -4 }, { 39641, 10, -4 }, { -36036, 10, -4 }, { 7589, 10, -4 }, { 13956, 10, -4 }, { 908, 10, -4 }, { 10908, 10, -4 }, { -11644, 10, -4 }, { 5908, 10, -4 }, { 23461, 10, -4 }, { -19087, 10, -4 }, { 26534, 10, -4 }, { -28593, 10, -4 }, { 20642, 10, -4 }, { 15908, 10, -4 }, { -4092, 10, -4 }, { 31561, 10, -4 }, { 23706, 10, -4 }, { 36534, 10, -4 }, { 10908, 10, -4 }, { 908, 10, -4 }, { 15596, 10, -4 }, { 10702, 10, -4 }, { 32828, 10, -4 }, { 16607, 10, -4 }, { -45541, 10, -4 }, { -33973, 10, -4 }, { 33838, 10, -4 }, { 25728, 10, -4 }, { 10908, 10, -4 }, { -16523, 10, -4 }, { -8724, 10, -4 }, { 5908, 10, -4 }, { -14208, 10, -4 }, { -22008, 10, -4 }, { -33472, 10, -4 }, { -25672, 10, -4 }, { 22108, 10, -4 }, { -10292, 10, -4 }, { -2192, 10, -4 }, { 45541, 10, -4 }, { 7075, 10, -4 }, { 1683, 10, -4 }, { 37856, 10, -4 }, { 11578, 10, -4 }, { -47467, 10, -4 }, { -51434, 10, -4 }, { -43615, 10, -4 }, { -27907, 10, -4 }, { -32695, 10, -4 }, { -4004, 10, -3 }, { 39494, 10, -4 }, { 26355, 10, -4 }, { 16278, 10, -4 }, { 7808, 10, -4 }, { 5539, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 8, 9, 9, 10, 17, 17, 18, 19, 21, 21, 23, 25, 27, 28, 31 }, aid2 { 9, 12, 25, 26, 10, 12, 10, 19, 18, 21, 26, 23, 24, 25, 27, 24, 28, 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 { 796, 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 2 }, { 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 '00000371E07BB000000000000000000000000000000162C400003060 0000000000005801FE00001E00100000000C0CC19E063EC6F3CD9400A803357754008288203122 2008D9A13E6CD80C26F2C4F59B84302864D431C8E907BCD9F29E80400100000200000080020000 040000000000000000'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 "3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H -indol-3-yl)pyrrole-2,5-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 "3-[1-[3-(dimethylamino)propyl]-5-methoxy-3-indolyl]-4-(1H- indol-3-yl)pyrrole-2,5-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 "3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-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 "3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H- indol-3-yl)pyrrole-2,5-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 "3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H -indol-3-yl)pyrrole-2,5-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 "3-[1-[3-(dimethylamino)propyl]-5-methoxy-indol-3-yl]-4-(1H -indol-3-yl)-3-pyrroline-2,5-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/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3 )9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10, 13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LLJJDLHGZUOMQP-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 { 31, 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 "442.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=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 "CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=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 { 794, 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 "442.20049070" } }, count { heavy-atom 33, 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 } } }