PC-Compounds ::= { { id { id cid 70405343 }, 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, 60, 61, 62 }, element { cl, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 62, 17, 20, 17, 19, 53, 28, 30, 29, 31, 60, 61, 12, 13, 16, 14, 15, 17, 16, 22, 21, 51, 52, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 18, 21, 40, 20, 24, 25, 41, 42, 23, 23, 26, 27, 43, 44, 45, 46, 47, 48, 28, 49, 29, 50, 29, 54, 55, 56, 57, 58, 59 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 61337, 10, -4 }, { 101324, 10, -4 }, { 92663, 10, -4 }, { 127304, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 66337, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 75343, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 75343, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 58022, 10, -4 }, { 118644, 10, -4 }, { 109984, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 40702, 10, -4 }, { 123644, 10, -4 }, { 113644, 10, -4 }, { 31762, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 60577, 10, -4 }, { 64562, 10, -4 }, { 90109, 10, -4 }, { 86124, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 63392, 10, -4 }, { 105998, 10, -4 }, { 113969, 10, -4 }, { 118275, 10, -4 }, { 126744, 10, -4 }, { 129013, 10, -4 }, { 119013, 10, -4 }, { 110544, 10, -4 }, { 108275, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 132674, 10, -4 }, { 7899, 10, -4 }, { 14123, 10, -4 }, { 20299, 10, -4 }, { 2302, 10, -4 }, { 0, 10, 0 }, { 8461, 10, -4 }, { 71706, 10, -4 }, { 60968, 10, -4 }, { 71337, 10, -4 } }, y { { 0, 10, 0 }, { 40168, 10, -4 }, { 25168, 10, -4 }, { 45168, 10, -4 }, { 49926, 10, -4 }, { 70409, 10, -4 }, { 103402, 10, -4 }, { 50168, 10, -4 }, { 40168, 10, -4 }, { 50168, 10, -4 }, { 80168, 10, -4 }, { 55168, 10, -4 }, { 40168, 10, -4 }, { 50168, 10, -4 }, { 35168, 10, -4 }, { 55168, 10, -4 }, { 35168, 10, -4 }, { 65168, 10, -4 }, { 40168, 10, -4 }, { 35168, 10, -4 }, { 70168, 10, -4 }, { 55168, 10, -4 }, { 65168, 10, -4 }, { 31508, 10, -4 }, { 48828, 10, -4 }, { 49821, 10, -4 }, { 70514, 10, -4 }, { 5496, 10, -3 }, { 65376, 10, -4 }, { 39926, 10, -4 }, { 65443, 10, -4 }, { 59917, 10, -4 }, { 59917, 10, -4 }, { 41245, 10, -4 }, { 34342, 10, -4 }, { 49091, 10, -4 }, { 55994, 10, -4 }, { 30418, 10, -4 }, { 30418, 10, -4 }, { 68268, 10, -4 }, { 30418, 10, -4 }, { 30418, 10, -4 }, { 28408, 10, -4 }, { 26138, 10, -4 }, { 34608, 10, -4 }, { 51928, 10, -4 }, { 54197, 10, -4 }, { 45728, 10, -4 }, { 43622, 10, -4 }, { 76714, 10, -4 }, { 83268, 10, -4 }, { 83268, 10, -4 }, { 42068, 10, -4 }, { 39902, 10, -4 }, { 33726, 10, -4 }, { 3995, 10, -3 }, { 70824, 10, -4 }, { 62364, 10, -4 }, { 60062, 10, -4 }, { 106502, 10, -4 }, { 106502, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 16, 18, 21, 22, 22, 23, 26, 27, 28 }, aid2 { 16, 22, 18, 21, 23, 23, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 555, 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 9 }, { 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 4 }, { 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 6 }, { 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 '00000371E07BB8000400000000000000000000000000000000003C58 80000000000000B1F000001E00100800000C4CE19E0633FEF3481600A80326627C008288292122 200198203EEC988D66E2C4F8DB9C342A6ED61BCBE827B0D0B30E20400102000240004080020400 048000000000000000'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-hydroxy-2-methyl-propyl) 4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxylate;hydrate;hydrochl oride" }, { 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 "4-(4-amino-6,7-dimethoxy-2-quinolinyl)-1-piperazinecarboxy lic acid (2-hydroxy-2-methylpropyl) ester;hydrate;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydroc hloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydroc hloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-methyl-2-oxidanyl-propyl) 4-(4-azanyl-6,7-dimethoxy-quinolin-2-yl)piperazine-1-carboxylate;hydrate;hydr ochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-amino-6,7-dimethoxy-2-quinolyl)piperazine-1-carboxyli c acid (2-hydroxy-2-methyl-propyl) ester;hydrate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28N4O5.ClH.H2O/c1-20(2,26)12-29-19(25)24-7-5- 23(6-8-24)18-10-14(21)13-9-16(27-3)17(28-4)11-15(13)22-18;;/h9-11,26H,5-8,12H2 ,1-4H3,(H2,21,22);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YEAMZCDTHCWPKI-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.1932124" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H31ClN4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O. Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(COC(=O)N1CCN(CC1)C2=NC3=CC(=C(C=C3C(=C2)N)OC)OC)O.O. Cl" }, { 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 { 111, 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 "458.1932124" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }