PC-Compounds ::= { { id { id cid 53346483 }, 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 }, 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 10, 11, 14, 16, 22, 12, 14, 45, 13, 16, 17, 15, 16, 22, 17, 37, 10, 11, 12, 38, 39, 40, 41, 42, 43, 44, 18, 46, 47, 20, 21, 48, 49, 19, 25, 26, 22, 33, 29, 30, 27, 28, 24, 34, 35, 50, 31, 32, 31, 51, 32, 52, 29, 53, 30, 54, 55, 56, 57, 58, 36, 59, 60, 61, 62, 63, 64, 65, 37, 66, 67 }, order { single, single, double, double, double, 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, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 93549, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 8389, 10, -3 }, { 90961, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 76383, 10, -4 }, { 85494, 10, -4 }, { 77901, 10, -4 }, { 89356, 10, -4 }, { 96949, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 7801, 10, -3 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 75932, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 29132, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 62241, 10, -4 }, { 4017, 10, -3 }, { -2483, 10, -3 }, { 517, 10, -3 }, { 4017, 10, -3 }, { -2483, 10, -3 }, { -983, 10, -3 }, { -25176, 10, -4 }, { 5517, 10, -3 }, { 6483, 10, -3 }, { 52582, 10, -4 }, { 5017, 10, -3 }, { -3483, 10, -3 }, { 3517, 10, -3 }, { -483, 10, -3 }, { -1983, 10, -3 }, { -1983, 10, -3 }, { -3983, 10, -3 }, { -983, 10, -3 }, { 2517, 10, -3 }, { 517, 10, -3 }, { -483, 10, -3 }, { -5483, 10, -3 }, { -4983, 10, -3 }, { -4983, 10, -3 }, { -3483, 10, -3 }, { 1017, 10, -3 }, { 1017, 10, -3 }, { 2017, 10, -3 }, { 2017, 10, -3 }, { -5483, 10, -3 }, { -3983, 10, -3 }, { -4483, 10, -4 }, { -6483, 10, -3 }, { -4983, 10, -3 }, { -9621, 10, -4 }, { -20038, 10, -4 }, { 58945, 10, -4 }, { 70818, 10, -4 }, { 66434, 10, -4 }, { 46593, 10, -4 }, { 50977, 10, -4 }, { 55996, 10, -4 }, { 49094, 10, -4 }, { 3707, 10, -3 }, { -33753, 10, -4 }, { -40656, 10, -4 }, { -10656, 10, -4 }, { -3753, 10, -4 }, { -5793, 10, -3 }, { -5293, 10, -3 }, { -2863, 10, -3 }, { 707, 10, -3 }, { 707, 10, -3 }, { 2327, 10, -3 }, { 2327, 10, -3 }, { -6103, 10, -3 }, { -3673, 10, -3 }, { 1717, 10, -4 }, { -6483, 10, -3 }, { -7103, 10, -3 }, { -6483, 10, -3 }, { -55199, 10, -4 }, { -4673, 10, -3 }, { -4446, 10, -3 }, { -6501, 10, -4 }, { -23159, 10, -4 } }, 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 { 6, 6, 7, 7, 8, 8, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 26, 27, 28, 33, 36 }, aid2 { 16, 17, 16, 22, 17, 37, 19, 25, 26, 22, 33, 29, 30, 27, 28, 31, 32, 31, 32, 29, 30, 36, 37 } } } } } }, 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 { 815, 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 5 }, { 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 1 }, { 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 '00000371E07BB8000000000000000000000000004800000000003C78 81000000000000B1D000001E00100000000D00E19A063FB093C81400A802337774008280293502 2009D8A13864D88820FAC0DD918421886A9722C8C9E71889C08EC0000000000000008000000000 000000000000000000'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 "4-[[1-[(4-isopropylphenyl)methyl]-2,4-dioxo-pyrido[2,3-d]p yrimidin-3-yl]methyl]-N-(oxetan-3-ylmethyl)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 "4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]-3-pyrido[2,3 -d]pyrimidinyl]methyl]-N-(3-oxetanylmethyl)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 "4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]pyrido[2,3-d] pyrimidin-3-yl]methyl]-N-(oxetan-3-ylmethyl)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 "4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]pyrido[2,3-d] pyrimidin-3-yl]methyl]-N-(oxetan-3-ylmethyl)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 "4-[[2,4-bis(oxidanylidene)-1-[(4-propan-2-ylphenyl)methyl] pyrido[2,3-d]pyrimidin-3-yl]methyl]-N-(oxetan-3-ylmethyl)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 "4-[[1-(4-isopropylbenzyl)-2,4-diketo-pyrido[2,3-d]pyrimidi n-3-yl]methyl]-N-(oxetan-3-ylmethyl)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/C29H30N4O4/c1-19(2)23-9-5-20(6-10-23)15-32-26-25( 4-3-13-30-26)28(35)33(29(32)36)16-21-7-11-24(12-8-21)27(34)31-14-22-17-37-18-2 2/h3-13,19,22H,14-18H2,1-2H3,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QAULSQIPKVKXMI-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 { 33, 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 "498.22670545" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H30N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CN2C3=C(C=CC=N3)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCC5COC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)CN2C3=C(C=CC=N3)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCC5COC5" }, { 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 { 918, 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 "498.22670545" } }, count { heavy-atom 37, 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 } } }