PC-Compounds ::= { { id { id cid 56667509 }, 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 }, 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, 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, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31 }, aid2 { 10, 14, 18, 8, 14, 35, 11, 16, 18, 10, 13, 42, 19, 22, 9, 10, 32, 12, 33, 34, 14, 36, 37, 20, 21, 15, 38, 39, 17, 40, 41, 19, 23, 24, 43, 44, 22, 25, 26, 45, 27, 46, 30, 28, 47, 48, 49, 50, 29, 51, 31, 52, 31, 53, 29, 54, 55, 56, 57, 58, 59 }, 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, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, 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 32, 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 }, 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 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 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 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 4454, 10, -3 }, { 40555, 10, -4 }, { 49951, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 29132, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 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 { { -17673, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 2327, 10, -4 }, { 27327, 10, -4 }, { -17673, 10, -4 }, { 47327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 17327, 10, -4 }, { -2673, 10, -4 }, { -27673, 10, -4 }, { 12327, 10, -4 }, { -32673, 10, -4 }, { 32327, 10, -4 }, { -42673, 10, -4 }, { 32327, 10, -4 }, { 42327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 42327, 10, -4 }, { 2698, 10, -3 }, { -47673, 10, -4 }, { 47673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { 32118, 10, -4 }, { 42535, 10, -4 }, { 47327, 10, -4 }, { -12673, 10, -4 }, { 3527, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { -773, 10, -4 }, { 18403, 10, -4 }, { 11501, 10, -4 }, { -33499, 10, -4 }, { -26597, 10, -4 }, { -26847, 10, -4 }, { -3375, 10, -3 }, { -14573, 10, -4 }, { -48499, 10, -4 }, { -41597, 10, -4 }, { -15773, 10, -4 }, { 8527, 10, -4 }, { 2078, 10, -3 }, { -42304, 10, -4 }, { -50773, 10, -4 }, { -53043, 10, -4 }, { 53873, 10, -4 }, { -23873, 10, -4 }, { 427, 10, -4 }, { 28998, 10, -4 }, { 45656, 10, -4 }, { 41957, 10, -4 }, { 50427, 10, -4 }, { 52696, 10, -4 }, { -15773, 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, 16, 16, 18, 19, 20, 21, 23, 25, 26, 27, 28 }, aid2 { 16, 18, 19, 22, 9, 20, 21, 19, 23, 22, 25, 26, 27, 28, 29, 31, 31, 29 } } } } } }, 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 { 672, 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 9 }, { 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-butyl-2-[[2-(3-methyl-2-oxo-quinoxalin-1-yl)acetyl]amino ]-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 "N-butyl-2-[[2-(3-methyl-2-oxo-1-quinoxalinyl)-1-oxoethyl]a mino]-3-phenylpropanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl ]amino]-3-phenylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino] -3-phenylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-2-[2-(3-methyl-2-oxidanylidene-quinoxalin-1-yl)eth anoylamino]-3-phenyl-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-butyl-2-[[2-(2-keto-3-methyl-quinoxalin-1-yl)acetyl]amin o]-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/C24H28N4O3/c1-3-4-14-25-23(30)20(15-18-10-6-5-7-1 1-18)27-22(29)16-28-21-13-9-8-12-19(21)26-17(2)24(28)31/h5-13,20H,3-4,14-16H2, 1-2H3,(H,25,30)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LSXWIQFJOMCJEJ-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 { 28, 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 "420.21614077" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H28N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)C(CC1=CC=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C(C2=O)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 "420.21614077" } }, count { heavy-atom 31, 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 } } }