PC-Compounds ::= { { id { id cid 17757274 }, 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 }, element { o, o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 14, 20, 27, 55, 11, 12, 13, 13, 15, 13, 16, 15, 21, 45, 15, 16, 16, 24, 46, 10, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 17, 18, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 21, 22, 23, 25, 47, 26, 48, 27, 49, 50, 26, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 105109, 10, -4 }, { 100109, 10, -4 }, { 98418, 10, -4 }, { 90327, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 109257, 10, -4 }, { 110125, 10, -4 }, { 105773, 10, -4 }, { 98193, 10, -4 }, { 95318, 10, -4 }, { 103433, 10, -4 }, { 89679, 10, -4 }, { 84127, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 89282, 10, -4 } }, y { { 2627, 10, -3 }, { -3373, 10, -3 }, { 1627, 10, -3 }, { 1627, 10, -3 }, { 127, 10, -3 }, { 1627, 10, -3 }, { 127, 10, -3 }, { -1373, 10, -3 }, { 19634, 10, -4 }, { 28294, 10, -4 }, { 12202, 10, -4 }, { 26215, 10, -4 }, { 1127, 10, -3 }, { 3127, 10, -3 }, { 1127, 10, -3 }, { -373, 10, -3 }, { 3627, 10, -3 }, { 3993, 10, -3 }, { 2261, 10, -3 }, { 1627, 10, -3 }, { 1127, 10, -3 }, { 1127, 10, -3 }, { 127, 10, -3 }, { -1873, 10, -3 }, { 127, 10, -3 }, { -373, 10, -3 }, { -2873, 10, -3 }, { 15026, 10, -4 }, { 23278, 10, -4 }, { 30816, 10, -4 }, { 34191, 10, -4 }, { 6833, 10, -4 }, { 8558, 10, -4 }, { 32381, 10, -4 }, { 26215, 10, -4 }, { 41639, 10, -4 }, { 3937, 10, -3 }, { 30901, 10, -4 }, { 3683, 10, -3 }, { 453, 10, -2 }, { 4303, 10, -3 }, { 2571, 10, -3 }, { 1724, 10, -3 }, { 1951, 10, -3 }, { 2247, 10, -3 }, { -1683, 10, -3 }, { 1437, 10, -3 }, { -183, 10, -3 }, { -19807, 10, -4 }, { -12904, 10, -4 }, { -183, 10, -3 }, { -993, 10, -3 }, { -27654, 10, -4 }, { -34556, 10, -4 }, { -3993, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 20, 20, 21, 22, 23, 25 }, aid2 { 13, 15, 13, 16, 15, 16, 21, 22, 23, 25, 26, 26 } } } } } }, 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 { 44, 10, 1 } }, { 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 8 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C40 0000000000000001C000001E00100800000C4CE1900633D687C81600A000244264008208092122 800988800F6C888E3E22C4B99B873828ECD013D8E8279040000000000000000010000000000000 002000000000000000'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-[[4-(2-tert-butoxyanilino)-6-pyrrolidin-1-yl-1,3,5-triaz in-2-yl]amino]ethanol" }, { 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-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-(1-pyrrolidi nyl)-1,3,5-triazin-2-yl]amino]ethanol" }, { 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-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1 -yl-1,3,5-triazin-2-yl]amino]ethanol" }, { 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-[[4-[2-[(2-methylpropan-2-yl)oxy]anilino]-6-pyrrolidin-1 -yl-1,3,5-triazin-2-yl]amino]ethanol" }, { 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-[[4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]amino]-6-pyrrol idin-1-yl-1,3,5-triazin-2-yl]amino]ethanol" }, { 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-[[4-(2-tert-butoxyanilino)-6-pyrrolidino-s-triazin-2-yl] amino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H28N6O2/c1-19(2,3)27-15-9-5-4-8-14(15)21-17-22 -16(20-10-13-26)23-18(24-17)25-11-6-7-12-25/h4-5,8-9,26H,6-7,10-13H2,1-3H3,(H2 ,20,21,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YLYZGVPSUIZOCY-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 { 34, 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 "372.22737416" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H28N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)NCCO)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC1=CC=CC=C1NC2=NC(=NC(=N2)NCCO)N3CCCC3" }, { 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 { 954, 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 "372.22737416" } }, count { heavy-atom 27, 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 9 } } }