PC-Compound ::= { id { id cid 54688355 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 38, 8, 14, 8, 11, 12, 13, 14, 27, 7, 8, 21, 22, 10, 14, 10, 13, 15, 17, 25, 26, 16, 23, 24, 18, 19, 28, 30, 31, 32, 29, 33, 34, 20, 35, 20, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 71962, 10, -4 }, { 8949, 10, -3 }, { 169, 10, -2 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 77331, 10, -4 } }, y { { -156, 10, -2 }, { 94, 10, -2 }, { 144, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -5947, 10, -4 }, { -206, 10, -2 }, { -56, 10, -2 }, { 14747, 10, -4 }, { -808, 10, -4 }, { 9608, 10, -4 }, { -1035, 10, -3 }, { -1035, 10, -3 }, { -21426, 10, -4 }, { -14523, 10, -4 }, { 4149, 10, -4 }, { 4149, 10, -4 }, { 206, 10, -2 }, { -12146, 10, -4 }, { -231, 10, -4 }, { -15231, 10, -4 }, { -237, 10, -2 }, { -25969, 10, -4 }, { -87, 10, -2 }, { -10969, 10, -4 }, { 20946, 10, -4 }, { -3929, 10, -4 }, { 12729, 10, -4 }, { -187, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 9, 9, 13, 15, 18, 19 }, aid2 { 13, 14, 10, 14, 10, 13, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 427, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371E0733000000000000000000000000000000000000000304000 000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200 088801086CC8082632C0919184700866D601C8D90795C0200E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N,N-diethyl-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N,N-diethyl-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N,N-diethyl-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N,N-diethyl-2-(4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)e thanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "N,N-diethyl-2-(4-hydroxy-2-keto-1H-quinolin-3-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C15H18N2O3/c1-3-17(4-2)13(18)9-11-14(19)10-7-5-6-8- 12(10)16-15(11)20/h5-8H,3-4,9H2,1-2H3,(H2,16,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "UDRLOIWJHGWHNP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 274131742, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C15H18N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 27431502, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CCN(CC)C(=O)CC1=C(C2=CC=CC=C2NC1=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CCN(CC)C(=O)CC1=C(C2=CC=CC=C2NC1=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 696, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 274131742, 10, -6 } } }, count { heavy-atom 20, 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 15 } }