PC-Compounds ::= { { id { id cid 56674444 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 13, 15, 17, 9, 13, 39, 11, 14, 17, 15, 28, 43, 16, 18, 31, 33, 10, 15, 34, 12, 35, 36, 13, 37, 38, 20, 21, 16, 19, 22, 18, 27, 23, 40, 25, 41, 26, 42, 24, 44, 24, 45, 46, 29, 47, 29, 48, 49, 50, 51, 30, 31, 52, 32, 53, 54, 33, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 15, below 34, 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 }, conformers { { x { { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 103991, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 } }, y { { 17327, 10, -4 }, { -17673, 10, -4 }, { 27327, 10, -4 }, { 2327, 10, -4 }, { 27327, 10, -4 }, { -17673, 10, -4 }, { 47327, 10, -4 }, { -42673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 32327, 10, -4 }, { -12673, 10, -4 }, { 42327, 10, -4 }, { 32327, 10, -4 }, { 42327, 10, -4 }, { 2698, 10, -3 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 47673, 10, -4 }, { 32118, 10, -4 }, { 42535, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { 47327, 10, -4 }, { -27673, 10, -4 }, { -12673, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { -42673, 10, -4 }, { -47673, 10, -4 }, { 3527, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { 18403, 10, -4 }, { 11501, 10, -4 }, { -773, 10, -4 }, { 2078, 10, -3 }, { -15773, 10, -4 }, { 8527, 10, -4 }, { -14573, 10, -4 }, { 53873, 10, -4 }, { 28998, 10, -4 }, { 45656, 10, -4 }, { -23873, 10, -4 }, { 427, 10, -4 }, { 41957, 10, -4 }, { 50427, 10, -4 }, { 52696, 10, -4 }, { -15773, 10, -4 }, { -29573, 10, -4 }, { -29573, 10, -4 }, { -45773, 10, -4 }, { -53873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, 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, 12, 12, 14, 14, 16, 17, 19, 20, 21, 22, 23, 25, 26, 28, 28, 30, 32 }, aid2 { 14, 17, 16, 18, 31, 33, 10, 20, 21, 16, 19, 22, 18, 23, 25, 26, 24, 24, 29, 29, 30, 31, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 748, 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 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 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 '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C28C19A043EC093C81000A803357754008280203112 2008D8A1B874980860F2C091B1942008609600C8C8071888808E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(3-methyl-2-oxo-quinoxalin-1-yl)acetyl]amino]-3-phen yl-N-(3-pyridyl)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 "2-[[2-(3-methyl-2-oxo-1-quinoxalinyl)-1-oxoethyl]amino]-3- phenyl-N-(3-pyridinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-pheny l-N-pyridin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-pheny l-N-pyridin-3-ylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(3-methyl-2-oxidanylidene-quinoxalin-1-yl)ethanoylami no]-3-phenyl-N-pyridin-3-yl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2-keto-3-methyl-quinoxalin-1-yl)acetyl]amino]-3-phe nyl-N-(3-pyridyl)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/C25H23N5O3/c1-17-25(33)30(22-12-6-5-11-20(22)27-1 7)16-23(31)29-21(14-18-8-3-2-4-9-18)24(32)28-19-10-7-13-26-15-19/h2-13,15,21H, 14,16H2,1H3,(H,28,32)(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PBFATXRYSNBSSV-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=C C=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC2=CC=CC=C2N(C1=O)CC(=O)NC(CC3=CC=CC=C3)C(=O)NC4=CN=C C=C4" }, { 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 { 104, 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 "441.18008961" } }, count { heavy-atom 33, 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 } } }