PC-Compounds ::= { { id { id cid 70687611 }, 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 }, element { o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 19, 28, 21, 29, 24, 10, 24, 36, 13, 15, 38, 18, 24, 47, 13, 27, 14, 27, 10, 11, 30, 31, 32, 33, 17, 34, 35, 13, 14, 16, 20, 22, 23, 19, 37, 39, 40, 41, 25, 26, 21, 21, 42, 25, 43, 26, 44, 45, 46, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 89039, 10, -4 }, { 106358, 10, -4 }, { 63465, 10, -4 }, { 97872, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 114845, 10, -4 }, { 106243, 10, -4 }, { 114729, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 72067, 10, -4 }, { 45981, 10, -4 }, { 123331, 10, -4 }, { 8927, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80784, 10, -4 }, { 71951, 10, -4 }, { 97757, 10, -4 }, { 89386, 10, -4 }, { 80553, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 120938, 10, -4 }, { 117032, 10, -4 }, { 10015, 10, -3 }, { 104055, 10, -4 }, { 108636, 10, -4 }, { 112541, 10, -4 }, { 111763, 10, -4 }, { 45981, 10, -4 }, { 5806, 10, -3 }, { 120169, 10, -4 }, { 128664, 10, -4 }, { 126493, 10, -4 }, { 45981, 10, -4 }, { 80856, 10, -4 }, { 66546, 10, -4 }, { 94791, 10, -4 }, { 80481, 10, -4 }, { 103277, 10, -4 }, { 77998, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 23021, 10, -4 }, { 43021, 10, -4 }, { -22623, 10, -4 }, { -22823, 10, -4 }, { 12675, 10, -4 }, { -7724, 10, -4 }, { 27813, 10, -4 }, { 43368, 10, -4 }, { -37922, 10, -4 }, { -32822, 10, -4 }, { -47922, 10, -4 }, { 28021, 10, -4 }, { 22675, 10, -4 }, { 38021, 10, -4 }, { 7576, 10, -4 }, { 23021, 10, -4 }, { -53021, 10, -4 }, { -2624, 10, -4 }, { 28021, 10, -4 }, { 43021, 10, -4 }, { 38021, 10, -4 }, { 12475, 10, -4 }, { -2424, 10, -4 }, { -17723, 10, -4 }, { 7375, 10, -4 }, { -7524, 10, -4 }, { 38229, 10, -4 }, { 28021, 10, -4 }, { 53021, 10, -4 }, { -39069, 10, -4 }, { -32121, 10, -4 }, { -31675, 10, -4 }, { -38624, 10, -4 }, { -46774, 10, -4 }, { -53723, 10, -4 }, { -19785, 10, -4 }, { 16821, 10, -4 }, { 9638, 10, -4 }, { -58354, 10, -4 }, { -56183, 10, -4 }, { -47688, 10, -4 }, { 49221, 10, -4 }, { 18675, 10, -4 }, { -5461, 10, -4 }, { 10413, 10, -4 }, { -13723, 10, -4 }, { -4686, 10, -4 }, { 4135, 10, -3 }, { 33391, 10, -4 }, { 31121, 10, -4 }, { 22652, 10, -4 }, { 53021, 10, -4 }, { 59221, 10, -4 }, { 53021, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 12, 12, 12, 14, 15, 15, 16, 18, 18, 19, 20, 22, 23 }, aid2 { 13, 27, 14, 27, 13, 14, 16, 20, 22, 23, 19, 25, 26, 21, 21, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 501, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CC19E0637F6F6C81400A803266374008288293122 A009D8A03EEC988D2EE2C4F9DB84342A6ED61BCAE827B0D0130E20408102000240004081020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]u rea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenyl]u rea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]u rea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]u rea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]u rea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]u rea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H25N5O3/c1-4-5-10-22-21(27)26-15-8-6-14(7-9-15 )25-20-16-11-18(28-2)19(29-3)12-17(16)23-13-24-20/h6-9,11-13H,4-5,10H2,1-3H3,( H2,22,26,27)(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZXRPRSOBABQJOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "395.19573968" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)NC1=CC=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)NC1=CC=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 974, 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 "395.19573968" } }, count { heavy-atom 29, 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 } } }