PC-Compounds ::= { { id { id cid 661788 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37 }, aid2 { 13, 18, 28, 21, 30, 23, 29, 36, 9, 11, 13, 9, 12, 39, 33, 36, 61, 10, 38, 15, 16, 18, 40, 41, 14, 19, 14, 20, 17, 42, 22, 43, 21, 23, 26, 24, 44, 25, 45, 22, 46, 47, 48, 25, 49, 50, 27, 51, 28, 52, 53, 31, 32, 54, 55, 56, 34, 57, 35, 58, 34, 35, 59, 60, 37, 62, 63, 64 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 7, bottom 10, below 38, 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 }, conformers { { x { { 4666, 10, -3 }, { 55891, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72071, 10, -4 }, { 68981, 10, -4 }, { 58981, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 86671, 10, -4 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 77968, 10, -4 }, { 72625, 10, -4 }, { 55337, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 75932, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 } }, y { { 49806, 10, -4 }, { 55684, 10, -4 }, { 4806, 10, -4 }, { -10194, 10, -4 }, { -50194, 10, -4 }, { 34806, 10, -4 }, { 19806, 10, -4 }, { -50194, 10, -4 }, { 24806, 10, -4 }, { 19806, 10, -4 }, { 39806, 10, -4 }, { 24806, 10, -4 }, { 39806, 10, -4 }, { 34806, 10, -4 }, { 9806, 10, -4 }, { 24806, 10, -4 }, { 4806, 10, -4 }, { 49806, 10, -4 }, { 19459, 10, -4 }, { 40152, 10, -4 }, { 9806, 10, -4 }, { 19806, 10, -4 }, { -5194, 10, -4 }, { 24598, 10, -4 }, { 35014, 10, -4 }, { 55684, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { -20194, 10, -4 }, { 9806, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -40194, 10, -4 }, { -35194, 10, -4 }, { -35194, 10, -4 }, { -55194, 10, -4 }, { -65194, 10, -4 }, { 18606, 10, -4 }, { 13606, 10, -4 }, { 3398, 10, -3 }, { 40882, 10, -4 }, { 6706, 10, -4 }, { 31006, 10, -4 }, { 1326, 10, -3 }, { 46352, 10, -4 }, { 22906, 10, -4 }, { -4118, 10, -4 }, { -1102, 10, -3 }, { 21477, 10, -4 }, { 38135, 10, -4 }, { 53768, 10, -4 }, { 7021, 10, -3 }, { 7021, 10, -3 }, { 4436, 10, -4 }, { 12906, 10, -4 }, { 15175, 10, -4 }, { -22094, 10, -4 }, { -22094, 10, -4 }, { -38294, 10, -4 }, { -38294, 10, -4 }, { -53294, 10, -4 }, { -65194, 10, -4 }, { -71394, 10, -4 }, { -65194, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 10, 10, 12, 12, 14, 15, 16, 17, 18, 19, 20, 21, 24, 26, 27, 29, 29, 31, 32, 33, 33 }, aid2 { 18, 28, 10, 15, 16, 14, 19, 20, 17, 22, 21, 26, 24, 25, 22, 25, 27, 28, 31, 32, 34, 35, 34, 35 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 773, 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 "2021.05.07" }, value ival 6 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000000000001200000003C60 C1000000000000B1D400001E00100000000C0CE1980633C683C004408802AD52D0008208002522 000888818E6CC88E273AC4F5BB8739A8EDD713D8E9E7B8D9628E20400200000A00004080040000 140000000000000000'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 "N-[4-[[5-[3-(2-furylmethyl)-4-oxo-1,2-dihydroquinazolin-2- yl]-2-methoxy-phenyl]methoxy]phenyl]acetamide" }, { 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 "N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin- 2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide" }, { 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 "N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroqui nazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide" }, { 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 "N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin -2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide" }, { 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 "N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxidanylidene-1,2-dihydro quinazolin-2-yl]-2-methoxy-phenyl]methoxy]phenyl]ethanamide" }, { 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 "N-[4-[5-[3-(2-furfuryl)-4-keto-1,2-dihydroquinazolin-2-yl] -2-methoxy-benzyl]oxyphenyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H27N3O5/c1-19(33)30-22-10-12-23(13-11-22)37-18 -21-16-20(9-14-27(21)35-2)28-31-26-8-4-3-7-25(26)29(34)32(28)17-24-6-5-15-36-2 4/h3-16,28,31H,17-18H2,1-2H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPNJPCYYDZIJJR-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.19507097" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H27N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3C C5=CC=CO5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3C C5=CC=CO5)OC" }, { 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 { 93, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.19507097" } }, count { heavy-atom 37, 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 } } }