PC-Compounds ::= { { id { id cid 54713977 }, 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 }, element { o, o, o, n, n, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 23, 23, 23 }, aid2 { 20, 48, 22, 49, 21, 11, 13, 38, 14, 21, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 18, 36, 37, 16, 17, 15, 16, 19, 20, 39, 19, 40, 41, 42, 43, 44, 22, 22, 45, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 124583, 10, -4 }, { 141903, 10, -4 }, { 141903, 10, -4 }, { 89282, 10, -4 }, { 124583, 10, -4 }, { 54641, 10, -4 }, { 63282, 10, -4 }, { 45961, 10, -4 }, { 71961, 10, -4 }, { 3732, 10, -3 }, { 80602, 10, -4 }, { 28641, 10, -4 }, { 97922, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 106983, 10, -4 }, { 97922, 10, -4 }, { 2, 10, 0 }, { 106983, 10, -4 }, { 124583, 10, -4 }, { 133243, 10, -4 }, { 133243, 10, -4 }, { 124583, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 67994, 10, -4 }, { 75965, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 84569, 10, -4 }, { 76598, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 89305, 10, -4 }, { 107055, 10, -4 }, { 92565, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 107055, 10, -4 }, { 118383, 10, -4 }, { 124583, 10, -4 }, { 130783, 10, -4 }, { 129952, 10, -4 }, { 147273, 10, -4 } }, y { { 1845, 10, -3 }, { 845, 10, -3 }, { -1155, 10, -3 }, { -11792, 10, -4 }, { -1155, 10, -3 }, { -11925, 10, -4 }, { -6892, 10, -4 }, { -6958, 10, -4 }, { -11858, 10, -4 }, { -11992, 10, -4 }, { -6825, 10, -4 }, { -7025, 10, -4 }, { -6758, 10, -4 }, { -655, 10, -3 }, { 345, 10, -3 }, { -11897, 10, -4 }, { 3658, 10, -4 }, { -12058, 10, -4 }, { 8797, 10, -4 }, { 845, 10, -3 }, { -655, 10, -3 }, { 345, 10, -3 }, { -2155, 10, -3 }, { -1669, 10, -3 }, { -16659, 10, -4 }, { -2127, 10, -4 }, { -2158, 10, -4 }, { -2194, 10, -4 }, { -2224, 10, -4 }, { -16623, 10, -4 }, { -16592, 10, -4 }, { -16757, 10, -4 }, { -16726, 10, -4 }, { -206, 10, -3 }, { -2091, 10, -4 }, { -226, 10, -3 }, { -2291, 10, -4 }, { -17992, 10, -4 }, { -18096, 10, -4 }, { 6779, 10, -4 }, { -6701, 10, -4 }, { -15179, 10, -4 }, { -17416, 10, -4 }, { 14996, 10, -4 }, { -2155, 10, -3 }, { -2775, 10, -3 }, { -2155, 10, -3 }, { 2155, 10, -3 }, { 535, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 13, 13, 14, 14, 15, 15, 17, 20, 21 }, aid2 { 14, 21, 16, 17, 15, 16, 19, 20, 19, 22, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 436, 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 3 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003040 00000000000000810000001E00100800000C0CC1980432C083C002008802255250028200002122 00088880486CC80A2622C0D1D184700866D601D8D90790D0A30E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one" }, { 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 "3,4-dihydroxy-1-methyl-7-(octylamino)-2-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-7-(octylamino)-3,4-bis(oxidanyl)quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dihydroxy-1-methyl-7-(octylamino)carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H26N2O3/c1-3-4-5-6-7-8-11-19-13-9-10-14-15(12- 13)20(2)18(23)17(22)16(14)21/h9-10,12,19,21-22H,3-8,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NAQQKCSBSSMERI-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 { 41, 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 "318.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCNC1=CC2=C(C=C1)C(=C(C(=O)N2C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCNC1=CC2=C(C=C1)C(=C(C(=O)N2C)O)O" }, { 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 { 728, 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 "318.19434270" } }, count { heavy-atom 23, 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 } } }