PC-Compounds ::= { { id { id cid 70690524 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 19, 25, 8, 10, 16, 7, 13, 26, 8, 12, 23, 43, 44, 7, 8, 11, 9, 10, 14, 15, 12, 17, 20, 18, 27, 28, 19, 29, 21, 30, 31, 32, 33, 22, 34, 23, 35, 36, 21, 24, 37, 38, 24, 39, 40, 41, 42, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 90281, 10, -4 }, { 62962, 10, -4 }, { 53692, 10, -4 }, { 45124, 10, -4 }, { 60894, 10, -4 }, { 50091, 10, -4 }, { 56782, 10, -4 }, { 53181, 10, -4 }, { 66564, 10, -4 }, { 69654, 10, -4 }, { 4015, 10, -3 }, { 37086, 10, -4 }, { 60383, 10, -4 }, { 73413, 10, -4 }, { 79808, 10, -4 }, { 66053, 10, -4 }, { 33334, 10, -4 }, { 57293, 10, -4 }, { 83618, 10, -4 }, { 26994, 10, -4 }, { 86837, 10, -4 }, { 23191, 10, -4 }, { 63984, 10, -4 }, { 2, 10, 0 }, { 10007, 10, -3 }, { 47627, 10, -4 }, { 65858, 10, -4 }, { 642, 10, -2 }, { 71429, 10, -4 }, { 81655, 10, -4 }, { 71949, 10, -4 }, { 67968, 10, -4 }, { 60156, 10, -4 }, { 35313, 10, -4 }, { 51819, 10, -4 }, { 53476, 10, -4 }, { 25152, 10, -4 }, { 92897, 10, -4 }, { 19056, 10, -4 }, { 69459, 10, -4 }, { 67801, 10, -4 }, { 13942, 10, -4 }, { 65043, 10, -4 }, { 5483, 10, -3 }, { 101336, 10, -4 }, { 10614, 10, -3 }, { 98805, 10, -4 } }, y { { -1403, 10, -4 }, { 28756, 10, -4 }, { 225, 10, -4 }, { 32499, 10, -4 }, { -33659, 10, -4 }, { 17167, 10, -4 }, { 9735, 10, -4 }, { 26677, 10, -4 }, { 11814, 10, -4 }, { 21325, 10, -4 }, { 17192, 10, -4 }, { 26649, 10, -4 }, { -7207, 10, -4 }, { 3967, 10, -4 }, { 23647, 10, -4 }, { 38267, 10, -4 }, { 9397, 10, -4 }, { -16717, 10, -4 }, { 6054, 10, -4 }, { 28967, 10, -4 }, { 1596, 10, -3 }, { 11481, 10, -4 }, { -24149, 10, -4 }, { 21332, 10, -4 }, { 638, 10, -4 }, { -1064, 10, -4 }, { -10118, 10, -4 }, { -2321, 10, -4 }, { -1907, 10, -4 }, { 29566, 10, -4 }, { 36351, 10, -4 }, { 44163, 10, -4 }, { 40183, 10, -4 }, { 3522, 10, -4 }, { -13807, 10, -4 }, { -21603, 10, -4 }, { 34887, 10, -4 }, { 17273, 10, -4 }, { 6861, 10, -4 }, { -2706, 10, -3 }, { -19263, 10, -4 }, { 22649, 10, -4 }, { -38267, 10, -4 }, { -34948, 10, -4 }, { -5431, 10, -4 }, { 1904, 10, -4 }, { 6708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 7, 9, 9, 10, 11, 11, 12, 14, 15, 17, 19, 20, 22 }, aid2 { 8, 10, 8, 12, 7, 11, 9, 10, 14, 15, 12, 17, 20, 19, 21, 22, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 447, 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 2 }, { 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 5 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C60 80000000000058B1D000001E00100000000C0CC19F0633F6FFCC1400A003266264008288292122 A009D8A03E6C988C2EE2C4F9DB8434286CD013C8E827B0C0F00E80400100000200000080020000 040000000000000000'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 "N '-(2-methoxy-5-methyl-indolo[2,3-b]quinolin-11-yl)propane-1,3-diamine" }, { 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 "N '-(2-methoxy-5-methyl-11-indolo[2,3-b]quinolinyl)propane-1,3-diamine" }, { 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 "N'-(2-methoxy-5-methylindolo[2,3-b]quinolin-11 -yl)propane-1,3-diamine" }, { 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 "N '-(2-methoxy-5-methylindolo[2,3-b]quinolin-11-yl)propane-1,3-diamine" }, { 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 "N '-(2-methoxy-5-methyl-indolo[2,3-b]quinolin-11-yl)propane-1,3-diamine" }, { 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-aminopropyl-(2-methoxy-5-methyl-quinindolin-11-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O/c1-24-17-9-8-13(25-2)12-15(17)19(22-11- 5-10-21)18-14-6-3-4-7-16(14)23-20(18)24/h3-4,6-9,12,22H,5,10-11,21H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJEAJJXSHLJCIX-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 { 36, 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 "334.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C(C=C2)OC)C(=C3C1=NC4=CC=CC=C43)NCCCN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C(C=C2)OC)C(=C3C1=NC4=CC=CC=C43)NCCCN" }, { 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 { 651, 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 "334.17936134" } }, count { heavy-atom 25, 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 } } }