PC-Compounds ::= { { id { id cid 70694711 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 20, 26, 8, 10, 17, 7, 12, 27, 8, 13, 24, 46, 47, 7, 8, 11, 9, 10, 15, 16, 13, 19, 14, 28, 29, 21, 18, 30, 31, 20, 32, 22, 33, 34, 35, 36, 24, 37, 38, 23, 39, 22, 25, 40, 41, 25, 42, 43, 44, 45, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 48, 49, 50 }, conformers { { x { { 90281, 10, -4 }, { 62962, 10, -4 }, { 53692, 10, -4 }, { 45124, 10, -4 }, { 67586, 10, -4 }, { 50091, 10, -4 }, { 56782, 10, -4 }, { 53181, 10, -4 }, { 66564, 10, -4 }, { 69654, 10, -4 }, { 4015, 10, -3 }, { 60383, 10, -4 }, { 37086, 10, -4 }, { 57293, 10, -4 }, { 73413, 10, -4 }, { 79808, 10, -4 }, { 66053, 10, -4 }, { 63984, 10, -4 }, { 33334, 10, -4 }, { 83618, 10, -4 }, { 26994, 10, -4 }, { 86837, 10, -4 }, { 23191, 10, -4 }, { 60894, 10, -4 }, { 2, 10, 0 }, { 10007, 10, -3 }, { 47627, 10, -4 }, { 65858, 10, -4 }, { 642, 10, -2 }, { 51819, 10, -4 }, { 53476, 10, -4 }, { 71429, 10, -4 }, { 81655, 10, -4 }, { 71949, 10, -4 }, { 67968, 10, -4 }, { 60156, 10, -4 }, { 69459, 10, -4 }, { 67801, 10, -4 }, { 35313, 10, -4 }, { 25152, 10, -4 }, { 92897, 10, -4 }, { 19056, 10, -4 }, { 5542, 10, -3 }, { 57077, 10, -4 }, { 13942, 10, -4 }, { 6567, 10, -3 }, { 7365, 10, -3 }, { 101336, 10, -4 }, { 10614, 10, -3 }, { 98805, 10, -4 } }, y { { 2957, 10, -4 }, { 33117, 10, -4 }, { 4585, 10, -4 }, { 3686, 10, -3 }, { -36731, 10, -4 }, { 21527, 10, -4 }, { 14095, 10, -4 }, { 31037, 10, -4 }, { 16175, 10, -4 }, { 25685, 10, -4 }, { 21553, 10, -4 }, { -2847, 10, -4 }, { 3101, 10, -3 }, { -12357, 10, -4 }, { 8327, 10, -4 }, { 28008, 10, -4 }, { 42627, 10, -4 }, { -19789, 10, -4 }, { 13758, 10, -4 }, { 10414, 10, -4 }, { 33327, 10, -4 }, { 20321, 10, -4 }, { 15841, 10, -4 }, { -29299, 10, -4 }, { 25692, 10, -4 }, { 4998, 10, -4 }, { 3296, 10, -4 }, { -5757, 10, -4 }, { 2039, 10, -4 }, { -9446, 10, -4 }, { -17243, 10, -4 }, { 2453, 10, -4 }, { 33926, 10, -4 }, { 40711, 10, -4 }, { 48524, 10, -4 }, { 44543, 10, -4 }, { -22699, 10, -4 }, { -14903, 10, -4 }, { 7882, 10, -4 }, { 39247, 10, -4 }, { 21633, 10, -4 }, { 11221, 10, -4 }, { -26388, 10, -4 }, { -34185, 10, -4 }, { 27009, 10, -4 }, { -42627, 10, -4 }, { -35442, 10, -4 }, { -1071, 10, -4 }, { 6264, 10, -4 }, { 11068, 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, 13, 15, 16, 19, 20, 21, 23 }, aid2 { 8, 10, 8, 13, 7, 11, 9, 10, 15, 16, 13, 19, 21, 20, 22, 23, 22, 25, 25 } } } } } }, 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 { 461, 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 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 '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)butane-1,4-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)butane-1,4-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)butane-1,4-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)butane-1,4-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)butane-1,4-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 "4-aminobutyl-(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/C21H24N4O/c1-25-18-10-9-14(26-2)13-16(18)20(23-12 -6-5-11-22)19-15-7-3-4-8-17(15)24-21(19)25/h3-4,7-10,13,23H,5-6,11-12,22H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UHDIFVJJENNBGX-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 { 34, 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 "348.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { 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)NCCCCN" }, { 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)NCCCCN" }, { 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 "348.19501140" } }, count { heavy-atom 26, 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 } } }