PC-Compounds ::= { { id { id cid 70206383 }, 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 }, element { o, o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 15, 16, 28, 21, 22, 10, 12, 43, 18, 25, 21, 25, 24, 31, 9, 10, 11, 34, 12, 35, 36, 37, 38, 13, 39, 40, 41, 42, 14, 44, 45, 46, 47, 16, 17, 20, 18, 48, 19, 20, 21, 49, 26, 27, 24, 29, 30, 26, 51, 50, 29, 52, 54, 55, 56, 53, 32, 57, 32, 33, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 34, 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 }, conformers { { x { { 59313, 10, -4 }, { 59313, 10, -4 }, { 94118, 10, -4 }, { 26166, 10, -4 }, { 94233, 10, -4 }, { 103294, 10, -4 }, { 110925, 10, -4 }, { 41993, 10, -4 }, { 40948, 10, -4 }, { 32857, 10, -4 }, { 50653, 10, -4 }, { 31166, 10, -4 }, { 50653, 10, -4 }, { 59313, 10, -4 }, { 67974, 10, -4 }, { 67974, 10, -4 }, { 76634, 10, -4 }, { 85294, 10, -4 }, { 85294, 10, -4 }, { 76634, 10, -4 }, { 94233, 10, -4 }, { 10272, 10, -3 }, { 119923, 10, -4 }, { 111206, 10, -4 }, { 103294, 10, -4 }, { 102604, 10, -4 }, { 111437, 10, -4 }, { 59313, 10, -4 }, { 120039, 10, -4 }, { 128964, 10, -4 }, { 119844, 10, -4 }, { 128924, 10, -4 }, { 119689, 10, -4 }, { 47193, 10, -4 }, { 47148, 10, -4 }, { 41596, 10, -4 }, { 27841, 10, -4 }, { 35957, 10, -4 }, { 56759, 10, -4 }, { 52774, 10, -4 }, { 33082, 10, -4 }, { 25502, 10, -4 }, { 2, 10, 0 }, { 44547, 10, -4 }, { 48532, 10, -4 }, { 65419, 10, -4 }, { 61434, 10, -4 }, { 76634, 10, -4 }, { 76634, 10, -4 }, { 97199, 10, -4 }, { 108652, 10, -4 }, { 111509, 10, -4 }, { 125444, 10, -4 }, { 53113, 10, -4 }, { 59313, 10, -4 }, { 65513, 10, -4 }, { 134334, 10, -4 }, { 134269, 10, -4 }, { 11349, 10, -3 }, { 119594, 10, -4 }, { 125889, 10, -4 } }, y { { 17156, 10, -4 }, { -2844, 10, -4 }, { -1319, 10, -3 }, { 50521, 10, -4 }, { 17503, 10, -4 }, { 1948, 10, -4 }, { -43801, 10, -4 }, { 47156, 10, -4 }, { 57102, 10, -4 }, { 43089, 10, -4 }, { 42156, 10, -4 }, { 59181, 10, -4 }, { 32156, 10, -4 }, { 27156, 10, -4 }, { 12156, 10, -4 }, { 2156, 10, -4 }, { 17156, 10, -4 }, { 12156, 10, -4 }, { 2156, 10, -4 }, { -2844, 10, -4 }, { -319, 10, -3 }, { -18289, 10, -4 }, { -28489, 10, -4 }, { -33388, 10, -4 }, { 12365, 10, -4 }, { -28289, 10, -4 }, { -1339, 10, -3 }, { -12844, 10, -4 }, { -1849, 10, -3 }, { -33662, 10, -4 }, { -49182, 10, -4 }, { -44078, 10, -4 }, { -59181, 10, -4 }, { 50533, 10, -4 }, { 57102, 10, -4 }, { 63268, 10, -4 }, { 39445, 10, -4 }, { 3772, 10, -3 }, { 4108, 10, -3 }, { 47983, 10, -4 }, { 65077, 10, -4 }, { 61703, 10, -4 }, { 49873, 10, -4 }, { 33233, 10, -4 }, { 2633, 10, -3 }, { 2608, 10, -3 }, { 32982, 10, -4 }, { 23356, 10, -4 }, { -9044, 10, -4 }, { -31326, 10, -4 }, { 15485, 10, -4 }, { -719, 10, -3 }, { -15452, 10, -4 }, { -12844, 10, -4 }, { -19044, 10, -4 }, { -12844, 10, -4 }, { -30562, 10, -4 }, { -4722, 10, -3 }, { -59085, 10, -4 }, { -6538, 10, -3 }, { -59276, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 15, 15, 16, 17, 18, 19, 19, 22, 22, 23, 23, 23, 24, 27, 30, 31 }, aid2 { 18, 25, 21, 25, 24, 31, 11, 16, 17, 20, 18, 19, 20, 21, 26, 27, 24, 29, 30, 26, 29, 32, 32 } } } } } }, 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 { 61, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C78 81000000000000B1FE00001E00100000000D0CE19E0637D6F6C81400A003246364008288293122 A009D8A03EEC988D2EE2C4F9DB8E3C2AEED01BCAE827F0F0BF0E20400102000240004080020400 048000000000000000'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 "6-methoxy-4-[(2-methyl-7-quinolyl)oxy]-7-(3-pyrrolidin-3-y lpropoxy)quinazoline" }, { 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 "6-methoxy-4-[(2-methyl-7-quinolinyl)oxy]-7-[3-(3-pyrrolidi nyl)propoxy]quinazoline" }, { 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 "6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-y lpropoxy)quinazoline" }, { 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 "6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-y lpropoxy)quinazoline" }, { 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 "6-methoxy-4-(2-methylquinolin-7-yl)oxy-7-(3-pyrrolidin-3-y lpropoxy)quinazoline" }, { 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 "6-methoxy-4-[(2-methyl-7-quinolyl)oxy]-7-(3-pyrrolidin-3-y lpropoxy)quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H28N4O3/c1-17-5-6-19-7-8-20(12-22(19)30-17)33- 26-21-13-24(31-2)25(14-23(21)28-16-29-26)32-11-3-4-18-9-10-27-15-18/h5-8,12-14 ,16,18,27H,3-4,9-11,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NFCCJXDDBSHDIW-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 { 47, 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 "444.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(C=C1)C=CC(=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CC NC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC2=C(C=C1)C=CC(=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OCCCC5CC NC5" }, { 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 { 784, 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 "444.21614077" } }, count { heavy-atom 33, 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 } } }