PC-Compounds ::= { { id { id cid 60446962 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 14, 17, 20, 28, 9, 12, 17, 10, 14, 40, 17, 20, 47, 23, 28, 53, 11, 35, 36, 13, 16, 37, 14, 38, 39, 15, 19, 18, 21, 20, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 26, 48, 27, 26, 49, 27, 50, 51, 52, 29, 30, 31, 32, 54, 33, 55, 34, 56, 34, 57, 58 }, order { double, double, double, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 13, bottom 16, below 37, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 6935, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 6935, 10, -3 }, { 52221, 10, -4 }, { 49951, 10, -4 }, { 58421, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 67272, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 81301, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 98622, 10, -4 }, { 110573, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 }, { 138632, 10, -4 } }, y { { -15, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { -4, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -0, 10, 0 }, { 2, 10, 0 }, { -3, 10, 0 }, { -1, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 14653, 10, -4 }, { 35, 10, -1 }, { -4, 10, 0 }, { 35347, 10, -4 }, { -3, 10, 0 }, { 19792, 10, -4 }, { -45, 10, -1 }, { 30208, 10, -4 }, { -4, 10, 0 }, { -3, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { 6077, 10, -4 }, { -826, 10, -4 }, { -219, 10, -2 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -119, 10, -2 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { -188, 10, -2 }, { 8454, 10, -4 }, { -431, 10, -2 }, { 331, 10, -2 }, { 41546, 10, -4 }, { 16671, 10, -4 }, { -512, 10, -2 }, { 33329, 10, -4 }, { -431, 10, -2 }, { -188, 10, -2 }, { -119, 10, -2 }, { -362, 10, -2 }, { -38, 10, -2 }, { -281, 10, -2 }, { -119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 10, 12, 12, 13, 13, 15, 15, 18, 19, 21, 22, 23, 24, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 12, 17, 17, 20, 16, 15, 19, 18, 21, 20, 22, 23, 24, 25, 26, 27, 26, 27, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 766, 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 4 }, { 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 3 }, { 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 7 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C28C1980433C083C000008802255250008200002502 000888810864C888203AC0D591842188689722C8C9E71888808E00000040000200000000008000 040000000000000000'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-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]ethyl] phenyl]benzamide" }, { 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-[3-[1-[[3-(2,4-dioxo-1-quinazolinyl)-1-oxopropyl]amino]e thyl]phenyl]benzamide" }, { 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-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino ]ethyl]phenyl]benzamide" }, { 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-[3-[1-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]ethyl] phenyl]benzamide" }, { 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-[3-[1-[3-[2,4-bis(oxidanylidene)quinazolin-1-yl]propanoy lamino]ethyl]phenyl]benzamide" }, { 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-[3-[1-[3-(2,4-diketoquinazolin-1-yl)propanoylamino]ethyl ]phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H24N4O4/c1-17(19-10-7-11-20(16-19)28-24(32)18- 8-3-2-4-9-18)27-23(31)14-15-30-22-13-6-5-12-21(22)25(33)29-26(30)34/h2-13,16-1 7H,14-15H2,1H3,(H,27,31)(H,28,32)(H,29,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZCZTTYLKPWNIFS-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 { 26, 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 "456.17975526" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H24N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2)NC(=O)CCN3C4=CC=CC=C4C(= O)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=CC=C1)NC(=O)C2=CC=CC=C2)NC(=O)CCN3C4=CC=CC=C4C(= O)NC3=O" }, { 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 { 108, 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 "456.17975526" } }, count { heavy-atom 34, 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 } } }