PC-Compounds ::= { { id { id cid 54677843 }, 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, 65, 66, 67, 68, 69, 70, 71, 72 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 54, 18, 22, 28, 9, 15, 18, 7, 22, 55, 25, 28, 25, 31, 10, 11, 12, 37, 38, 13, 16, 14, 39, 40, 14, 41, 42, 43, 44, 17, 45, 46, 19, 20, 21, 47, 19, 22, 48, 49, 50, 51, 52, 53, 24, 25, 58, 59, 26, 56, 57, 27, 60, 61, 29, 62, 63, 30, 32, 64, 65, 31, 33, 34, 66, 67, 68, 35, 69, 36, 70, 36, 71, 72 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, double, double, single, single, single, single, single, single, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 107561, 10, -4 }, { 107561, 10, -4 }, { 116622, 10, -4 }, { 116622, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 55321, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 41291, 10, -4 }, { 72641, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 61521, 10, -4 }, { 55321, 10, -4 }, { 49121, 10, -4 }, { 10749, 10, -3 }, { 10749, 10, -3 }, { 121979, 10, -4 }, { 121979, 10, -4 } }, y { { 5, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -25347, 10, -4 }, { -1, 10, 0 }, { -20208, 10, -4 }, { -4653, 10, -4 }, { -9792, 10, -4 }, { -35, 10, -1 }, { -5, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -30137, 10, -4 }, { -30044, 10, -4 }, { -19147, 10, -4 }, { -26045, 10, -4 }, { 44, 10, -4 }, { 137, 10, -4 }, { -3955, 10, -4 }, { -10853, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -338, 10, -2 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { -40369, 10, -4 }, { -319, 10, -2 }, { -29631, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 11, 16, 18, 28, 30, 30, 31, 33, 34, 35 }, aid2 { 9, 18, 25, 28, 25, 31, 11, 16, 19, 19, 30, 31, 33, 34, 35, 36, 36 } } } } } }, 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 { 98, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 '00000371F07BB8000000000000000000000000000000000000003040 81000000000000810000001E00180800000D0CC1980433C083620200A802277274008200012422 001BA8013864C808243A88DD9184718864860088D9C798C8208E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-hexyl-4-oxo-quinazolin-3-yl)-4-hydroxy-1-isobutyl-2-o xo-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { 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 "N-(2-hexyl-4-oxo-3-quinazolinyl)-4-hydroxy-1-(2-methylprop yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-hexyl-4-oxoquinazolin-3-yl)-4-hydroxy-1-(2-met hylpropyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-hexyl-4-oxoquinazolin-3-yl)-4-hydroxy-1-(2-methylprop yl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-hexyl-4-oxidanylidene-quinazolin-3-yl)-1-(2-methylpro pyl)-4-oxidanyl-2-oxidanylidene-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-hexyl-4-keto-quinazolin-3-yl)-4-hydroxy-1-isobutyl-2- keto-5,6,7,8-tetrahydroquinoline-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H36N4O4/c1-4-5-6-7-16-23-29-21-14-10-8-12-19(2 1)27(35)32(23)30-26(34)24-25(33)20-13-9-11-15-22(20)31(28(24)36)17-18(2)3/h8,1 0,12,14,18,33H,4-7,9,11,13,15-17H2,1-3H3,(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OFCOQOUNYWWMDJ-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 { 52, 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 "492.27365564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H36N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=C(CCCC4)N(C3=O)C C(C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=C(C4=C(CCCC4)N(C3=O)C C(C)C)O" }, { 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 { 102, 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 "492.27365564" } }, count { heavy-atom 36, 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 } } }