PC-Compounds ::= { { id { id cid 409805 }, 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 }, element { n, n, 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, 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, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 11, 12, 13, 10, 17, 46, 17, 18, 17, 19, 18, 21, 54, 24, 30, 26, 65, 66, 9, 10, 32, 33, 11, 34, 35, 14, 36, 37, 38, 15, 39, 40, 16, 41, 42, 43, 44, 45, 47, 48, 49, 50, 51, 52, 20, 20, 28, 53, 23, 25, 23, 24, 26, 55, 27, 27, 56, 29, 57, 58, 59, 60, 30, 61, 31, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 8, bottom 14, below 36, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 115542, 10, -4 }, { 115426, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 115542, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 133244, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 54641, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 68671, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 12996, 10, -3 }, { 130123, 10, -4 }, { 138601, 10, -4 }, { 136364, 10, -4 }, { 120759, 10, -4 }, { 110021, 10, -4 } }, y { { -31754, 10, -4 }, { 3246, 10, -4 }, { 18246, 10, -4 }, { 18246, 10, -4 }, { 33246, 10, -4 }, { 129, 10, -2 }, { 43592, 10, -4 }, { -11754, 10, -4 }, { -16754, 10, -4 }, { -1754, 10, -4 }, { -26754, 10, -4 }, { -41754, 10, -4 }, { -26754, 10, -4 }, { 3246, 10, -4 }, { -46754, 10, -4 }, { -31754, 10, -4 }, { 13246, 10, -4 }, { 28246, 10, -4 }, { 28246, 10, -4 }, { 33246, 10, -4 }, { 28246, 10, -4 }, { 28246, 10, -4 }, { 33246, 10, -4 }, { 18246, 10, -4 }, { 18246, 10, -4 }, { 33593, 10, -4 }, { 13246, 10, -4 }, { 33246, 10, -4 }, { 28454, 10, -4 }, { 18038, 10, -4 }, { 13005, 10, -4 }, { -1758, 10, -3 }, { -10677, 10, -4 }, { -10928, 10, -4 }, { -1783, 10, -3 }, { 4446, 10, -4 }, { -3258, 10, -3 }, { -25677, 10, -4 }, { -4758, 10, -3 }, { -40677, 10, -4 }, { -22004, 10, -4 }, { -22004, 10, -4 }, { 8615, 10, -4 }, { 6346, 10, -4 }, { -2123, 10, -4 }, { 146, 10, -4 }, { -41385, 10, -4 }, { -49854, 10, -4 }, { -52123, 10, -4 }, { -26385, 10, -4 }, { -34854, 10, -4 }, { -37123, 10, -4 }, { 39446, 10, -4 }, { 39446, 10, -4 }, { 39446, 10, -4 }, { 15146, 10, -4 }, { 7046, 10, -4 }, { 38615, 10, -4 }, { 36346, 10, -4 }, { 27877, 10, -4 }, { 31575, 10, -4 }, { 7647, 10, -4 }, { 9884, 10, -4 }, { 18362, 10, -4 }, { 46754, 10, -4 }, { 4663, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 10, 18, 19, 21, 21, 22, 22, 22, 24, 25, 26, 29 }, aid2 { 17, 18, 17, 19, 24, 30, 14, 20, 20, 23, 25, 23, 24, 26, 27, 27, 29, 30 } } } } } }, 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 { 514, 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 7 }, { 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 '00000371F07B80000000000000000000000000000000000000003C58 80000000000000B1FC00001C00100000000C28C11E0433F0F7C81000A003266264008280292102 A00998A03864988828E2C0D9D1842408689002C8C8271080800E00008040000200000001008000 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 "N6-[2-[[4-(diethylamino)-1-methyl-butyl]amino]-6-methyl-py rimidin-4-yl]-2-methyl-quinoline-4,6-diamine" }, { 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 "N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimi dinyl]-2-methylquinoline-4,6-diamine" }, { 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 "6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylp yrimidin-4-yl]-2-methylquinoline-4,6-diamine" }, { 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 "6-N-[2-[5-(diethylamino)pentan-2-ylamino]-6-methylpyrimidi n-4-yl]-2-methylquinoline-4,6-diamine" }, { 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 "N6-[2-[5-(diethylamino)pentan-2-ylamino]-6-methyl-pyrimidi n-4-yl]-2-methyl-quinoline-4,6-diamine" }, { 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 "4-[[4-[(4-amino-2-methyl-6-quinolyl)amino]-6-methyl-pyrimi din-2-yl]amino]pentyl-diethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14 -23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1 -5H3,(H2,25,26)(H2,27,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DEFBCZWQLILOJF-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 { 47, 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 "421.29539415" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H35N7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "421.6" }, { 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)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C" }, { 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)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C" }, { 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 { 92, 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 "421.29539415" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }