PC-Compounds ::= { { id { id cid 50938260 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 10, 12, 30, 7, 8, 10, 10, 11, 12, 30, 31, 51, 9, 15, 13, 32, 33, 12, 16, 14, 34, 35, 19, 20, 21, 22, 17, 36, 18, 37, 18, 38, 39, 24, 40, 25, 41, 26, 42, 27, 43, 24, 25, 29, 44, 45, 28, 46, 28, 47, 30, 48, 49, 50, 52, 53, 54 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 7801, 10, -3 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 66441, 10, -4 } }, y { { -225, 10, -2 }, { 75, 10, -2 }, { 425, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { -22847, 10, -4 }, { -2153, 10, -4 }, { -17708, 10, -4 }, { -7292, 10, -4 }, { -325, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -29046, 10, -4 }, { 4046, 10, -4 }, { -20829, 10, -4 }, { -4171, 10, -4 }, { -263, 10, -2 }, { -506, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -344, 10, -2 }, { -587, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -57869, 10, -4 }, { -556, 10, -2 }, { -47131, 10, -4 }, { 394, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 9, 9, 13, 13, 14, 14, 15, 16, 17, 19, 20, 21, 22, 23, 23, 26, 27 }, aid2 { 7, 10, 10, 12, 9, 15, 12, 16, 19, 20, 21, 22, 17, 18, 18, 24, 25, 26, 27, 24, 25, 28, 28 } } } } } }, 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 { 665, 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 3 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C08C1980433C083C000008802255250008200002502 000888810864C888203AC0D591842188688722C8C9E71888008E40000000000200008000000000 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 "4-[[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]methyl]-N-m ethyl-benzamide" }, { 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-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinaz olinyl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoqu inazolin-3-yl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazoli n-3-yl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylid ene)quinazolin-3-yl]methyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]methyl]-N -methyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H23N3O3/c1-17-7-9-18(10-8-17)15-27-22-6-4-3-5- 21(22)24(30)28(25(27)31)16-19-11-13-20(14-12-19)23(29)26-2/h3-14H,15-16H2,1-2H 3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SSTJQIOIXZSUOP-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 { 34, 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 "413.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )NC" }, { 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 { 697, 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 "413.17394160" } }, count { heavy-atom 31, 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 } } }