PC-Compounds ::= { { id { id cid 60452708 }, 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 }, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 26, 26, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 25, 27, 29, 10, 12, 13, 22, 24, 27, 21, 25, 57, 27, 29, 59, 9, 10, 14, 33, 11, 34, 35, 36, 37, 12, 38, 39, 40, 41, 15, 42, 43, 44, 45, 46, 16, 17, 19, 47, 20, 48, 19, 20, 21, 49, 50, 51, 52, 23, 53, 54, 25, 55, 56, 26, 28, 29, 30, 31, 58, 32, 60, 32, 61, 62 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 33, 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 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 94637, 10, -4 }, { 102607, 10, -4 }, { 87841, 10, -4 }, { 83856, 10, -4 }, { 109403, 10, -4 }, { 113388, 10, -4 }, { 113388, 10, -4 }, { 109403, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 78201, 10, -4 }, { 75932, 10, -4 }, { 84401, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -0, 10, 0 }, { 3, 10, 0 }, { 6, 10, 0 }, { -4, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 45, 10, -1 }, { -55, 10, -1 }, { -6, 10, 0 }, { -45, 10, -1 }, { -55, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -6, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 29653, 10, -4 }, { 5, 10, 0 }, { 50347, 10, -4 }, { 34792, 10, -4 }, { 45208, 10, -4 }, { -612, 10, -2 }, { -6475, 10, -3 }, { -6475, 10, -3 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { -60826, 10, -4 }, { -53923, 10, -4 }, { -46077, 10, -4 }, { -39174, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -54631, 10, -4 }, { -631, 10, -2 }, { -65369, 10, -4 }, { -362, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { 31, 10, -2 }, { 23454, 10, -4 }, { 481, 10, -2 }, { 56546, 10, -4 }, { 31671, 10, -4 }, { 48329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 15, 15, 16, 17, 18, 18, 24, 24, 26, 26, 28, 30, 31 }, aid2 { 24, 27, 27, 29, 14, 16, 17, 19, 20, 19, 20, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 676, 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 4 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B14000001E00100000000D08C1980433C083C000008802255250008200002502 000888810864C888203AC0D591842188689722C8C9E71888008E40000000000200008000000000 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 "3-(2,4-dioxoquinazolin-1-yl)-N-[[4-[(3-methyl-1-piperidyl) methyl]phenyl]methyl]propanamide" }, { 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 "3-(2,4-dioxo-1-quinazolinyl)-N-[[4-[(3-methyl-1-piperidiny l)methyl]phenyl]methyl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dioxoquinazolin-1-yl)-N-[[4-[(3-methylpiperi din-1-yl)methyl]phenyl]methyl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dioxoquinazolin-1-yl)-N-[[4-[(3-methylpiperidin-1-y l)methyl]phenyl]methyl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-[[4-[(3-methyl piperidin-1-yl)methyl]phenyl]methyl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-diketoquinazolin-1-yl)-N-[4-[(3-methylpiperidino)me thyl]benzyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H30N4O3/c1-18-5-4-13-28(16-18)17-20-10-8-19(9- 11-20)15-26-23(30)12-14-29-22-7-3-2-6-21(22)24(31)27-25(29)32/h2-3,6-11,18H,4- 5,12-17H2,1H3,(H,26,30)(H,27,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GRAQMGABZDKWIZ-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 { 25, 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 "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CCN3C4=CC=CC=C4C(=O)NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)CCN3C4=CC=CC=C4C(=O)NC3=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 { 818, 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 "434.23179083" } }, count { heavy-atom 32, 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 } } }