PC-Compounds ::= { { id { id cid 56670988 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30 }, aid2 { 10, 14, 16, 8, 14, 34, 11, 15, 16, 10, 13, 38, 17, 22, 9, 10, 31, 12, 32, 33, 14, 35, 36, 20, 21, 18, 19, 37, 17, 23, 22, 24, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 29, 27, 47, 28, 48, 30, 49, 30, 50, 28, 51, 52, 53, 54, 55, 56 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 31, 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 { { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 49951, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 6069, 10, -3 }, { 49951, 10, -4 }, { 4356, 10, -3 }, { 41291, 10, -4 }, { 4976, 10, -3 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 103991, 10, -4 } }, y { { -25173, 10, -4 }, { 9827, 10, -4 }, { 19827, 10, -4 }, { -5173, 10, -4 }, { 19827, 10, -4 }, { -25173, 10, -4 }, { 39827, 10, -4 }, { -10173, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { 9827, 10, -4 }, { -10173, 10, -4 }, { -35173, 10, -4 }, { 4827, 10, -4 }, { 24827, 10, -4 }, { 24827, 10, -4 }, { 34827, 10, -4 }, { -40173, 10, -4 }, { -40173, 10, -4 }, { -20173, 10, -4 }, { -5173, 10, -4 }, { 34827, 10, -4 }, { 1948, 10, -3 }, { 40173, 10, -4 }, { -25173, 10, -4 }, { -10173, 10, -4 }, { 24618, 10, -4 }, { 35035, 10, -4 }, { 39827, 10, -4 }, { -20173, 10, -4 }, { -3973, 10, -4 }, { -424, 10, -4 }, { -424, 10, -4 }, { -8273, 10, -4 }, { 10903, 10, -4 }, { 4001, 10, -4 }, { -32073, 10, -4 }, { -22073, 10, -4 }, { -34804, 10, -4 }, { -43273, 10, -4 }, { -45543, 10, -4 }, { -45543, 10, -4 }, { -43273, 10, -4 }, { -34804, 10, -4 }, { -23273, 10, -4 }, { 1027, 10, -4 }, { 1328, 10, -3 }, { 46373, 10, -4 }, { -31373, 10, -4 }, { -7073, 10, -4 }, { 21498, 10, -4 }, { 38156, 10, -4 }, { 34457, 10, -4 }, { 42927, 10, -4 }, { 45196, 10, -4 }, { -23273, 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, 12, 12, 15, 15, 16, 17, 20, 21, 23, 24, 25, 26, 27 }, aid2 { 15, 16, 17, 22, 9, 20, 21, 17, 23, 22, 24, 25, 26, 27, 28, 30, 30, 28 } } } } } }, 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 { 669, 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 '00000371E07BB0000000000000000000000000000000000000003060 80000000000000814000001E00100000000C28C1980432C083C00000A803257254008200002102 00088881987488086032C091B1942008609600C8C8071888808E00000000000000200000000000 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 "N-isopropyl-2-[[2-(3-methyl-2-oxo-quinoxalin-1-yl)acetyl]a mino]-3-phenyl-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-propan-2-ylpropanamide" }, { 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-propan-2-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-propan-2-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-propan-2-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 "N-isopropyl-2-[[2-(2-keto-3-methyl-quinoxalin-1-yl)acetyl] amino]-3-phenyl-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/C23H26N4O3/c1-15(2)24-22(29)19(13-17-9-5-4-6-10-1 7)26-21(28)14-27-20-12-8-7-11-18(20)25-16(3)23(27)30/h4-12,15,19H,13-14H2,1-3H 3,(H,24,29)(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PVXRFKDGDHSVFG-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 { 24, 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 "406.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { 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)NC(C)C" }, { 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)NC(C)C" }, { 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 { 909, 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 "406.20049070" } }, count { heavy-atom 30, 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 } } }