PC-Compounds ::= { { id { id cid 376179 }, 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, 73, 74, 75, 76, 77, 78, 79 }, element { cl, o, n, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 79, 19, 78, 8, 12, 23, 9, 16, 40, 17, 26, 27, 18, 28, 29, 10, 22, 9, 10, 13, 11, 12, 24, 25, 22, 30, 17, 19, 20, 18, 19, 21, 20, 21, 41, 42, 43, 44, 45, 46, 31, 47, 48, 49, 32, 50, 33, 51, 36, 52, 53, 37, 54, 55, 38, 56, 57, 39, 58, 59, 34, 60, 35, 61, 33, 62, 63, 35, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 53688, 10, -4 }, { 91237, 10, -4 }, { 31182, 10, -4 }, { 52111, 10, -4 }, { 94838, 10, -4 }, { 71163, 10, -4 }, { 4284, 10, -3 }, { 39239, 10, -4 }, { 49021, 10, -4 }, { 36149, 10, -4 }, { 26208, 10, -4 }, { 23145, 10, -4 }, { 55712, 10, -4 }, { 78365, 10, -4 }, { 74764, 10, -4 }, { 61892, 10, -4 }, { 85056, 10, -4 }, { 77854, 10, -4 }, { 81455, 10, -4 }, { 68584, 10, -4 }, { 64983, 10, -4 }, { 52622, 10, -4 }, { 31165, 10, -4 }, { 19392, 10, -4 }, { 13053, 10, -4 }, { 101529, 10, -4 }, { 97928, 10, -4 }, { 74253, 10, -4 }, { 61381, 10, -4 }, { 65866, 10, -4 }, { 59472, 10, -4 }, { 925, 10, -3 }, { 6058, 10, -4 }, { 72896, 10, -4 }, { 69677, 10, -4 }, { 111311, 10, -4 }, { 10771, 10, -3 }, { 67562, 10, -4 }, { 5469, 10, -3 }, { 47962, 10, -4 }, { 79799, 10, -4 }, { 87379, 10, -4 }, { 83328, 10, -4 }, { 81671, 10, -4 }, { 66668, 10, -4 }, { 60834, 10, -4 }, { 37365, 10, -4 }, { 31154, 10, -4 }, { 24965, 10, -4 }, { 21371, 10, -4 }, { 1121, 10, -3 }, { 96271, 10, -4 }, { 103852, 10, -4 }, { 97712, 10, -4 }, { 91788, 10, -4 }, { 79727, 10, -4 }, { 7807, 10, -3 }, { 56124, 10, -4 }, { 63704, 10, -4 }, { 67714, 10, -4 }, { 57488, 10, -4 }, { 5115, 10, -4 }, { 0, 10, 0 }, { 78955, 10, -4 }, { 73808, 10, -4 }, { 1126, 10, -2 }, { 117375, 10, -4 }, { 110022, 10, -4 }, { 108999, 10, -4 }, { 113774, 10, -4 }, { 106421, 10, -4 }, { 72169, 10, -4 }, { 63413, 10, -4 }, { 62954, 10, -4 }, { 59298, 10, -4 }, { 50542, 10, -4 }, { 50083, 10, -4 }, { 93153, 10, -4 }, { 63688, 10, -4 } }, y { { 0, 10, 0 }, { 73706, 10, -4 }, { 59622, 10, -4 }, { 65389, 10, -4 }, { 56764, 10, -4 }, { 96, 10, -1 }, { 36858, 10, -4 }, { 538, 10, -2 }, { 55879, 10, -4 }, { 44289, 10, -4 }, { 44315, 10, -4 }, { 53772, 10, -4 }, { 48447, 10, -4 }, { 62116, 10, -4 }, { 79058, 10, -4 }, { 67468, 10, -4 }, { 54685, 10, -4 }, { 88569, 10, -4 }, { 71627, 10, -4 }, { 60037, 10, -4 }, { 76979, 10, -4 }, { 38937, 10, -4 }, { 69622, 10, -4 }, { 3652, 10, -3 }, { 56089, 10, -4 }, { 49332, 10, -4 }, { 66274, 10, -4 }, { 105511, 10, -4 }, { 93921, 10, -4 }, { 5077, 10, -3 }, { 31089, 10, -4 }, { 38603, 10, -4 }, { 48454, 10, -4 }, { 43083, 10, -4 }, { 33176, 10, -4 }, { 51411, 10, -4 }, { 68353, 10, -4 }, { 112942, 10, -4 }, { 101352, 10, -4 }, { 69997, 10, -4 }, { 51399, 10, -4 }, { 48936, 10, -4 }, { 85658, 10, -4 }, { 93454, 10, -4 }, { 5414, 10, -3 }, { 81586, 10, -4 }, { 69632, 10, -4 }, { 75822, 10, -4 }, { 69611, 10, -4 }, { 30644, 10, -4 }, { 62009, 10, -4 }, { 46047, 10, -4 }, { 43584, 10, -4 }, { 7247, 10, -3 }, { 67137, 10, -4 }, { 1026, 10, -2 }, { 110396, 10, -4 }, { 90636, 10, -4 }, { 88172, 10, -4 }, { 56688, 10, -4 }, { 25215, 10, -4 }, { 33983, 10, -4 }, { 49772, 10, -4 }, { 44395, 10, -4 }, { 28553, 10, -4 }, { 45347, 10, -4 }, { 527, 10, -2 }, { 57476, 10, -4 }, { 62289, 10, -4 }, { 69642, 10, -4 }, { 74418, 10, -4 }, { 117091, 10, -4 }, { 11755, 10, -3 }, { 108794, 10, -4 }, { 105501, 10, -4 }, { 10596, 10, -3 }, { 97204, 10, -4 }, { 79602, 10, -4 }, { 0, 10, 0 } }, 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 { 3, 3, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 22, 24, 25, 30, 31, 32, 34 }, aid2 { 8, 12, 10, 22, 9, 10, 13, 11, 12, 24, 25, 22, 30, 19, 20, 19, 21, 20, 21, 31, 32, 33, 34, 35, 33, 35 } } } } } }, 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 { 705, 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 5 }, { 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 3 }, { 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 10 }, { 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 '00000371F07FA0000400000000000000000000000001600000003C60 C1000000000058B1FE00001E00100800000C0CC19E0432C6F3CC1200A003246244008280242132 2008D8203C7C980866E2C2D1D394740866D011C8D807B0C0E00E00400240000A00000080048000 140000000000000000'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 "2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quin olin-11-yl)amino]phenol;hydrochloride" }, { 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 "2,6-bis(diethylaminomethyl)-4-[(10-methyl-11-indolo[3,2-b] quinolinyl)amino]phenol;hydrochloride" }, { 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 "2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quin olin-11-yl)amino]phenol;hydrochloride" }, { 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 "2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quin olin-11-yl)amino]phenol;hydrochloride" }, { 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 "2,6-bis(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quin olin-11-yl)amino]phenol;hydrochloride" }, { 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 "2,6-bis(diethylaminomethyl)-4-[(10-methylquindolin-11-yl)a mino]phenol;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H39N5O.ClH/c1-6-36(7-2)20-22-18-24(19-23(32(22 )38)21-37(8-3)9-4)33-29-25-14-10-12-16-27(25)34-30-26-15-11-13-17-28(26)35(5)3 1(29)30;/h10-19,38H,6-9,20-21H2,1-5H3,(H,33,34);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MBGRQOWLEBZBCK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "545.2921386" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H40ClN5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "546.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CC1=CC(=CC(=C1O)CN(CC)CC)NC2=C3C(=NC4=CC=CC=C42)C5= CC=CC=C5N3C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)CC1=CC(=CC(=C1O)CN(CC)CC)NC2=C3C(=NC4=CC=CC=C42)C5= CC=CC=C5N3C.Cl" }, { 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 { 566, 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 "545.2921386" } }, count { heavy-atom 39, 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 2, tautomers -1 } } }