PC-Compounds ::= { { id { id cid 54687080 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29 }, aid2 { 23, 60, 18, 22, 26, 17, 21, 22, 7, 18, 52, 26, 54, 9, 10, 30, 31, 11, 32, 33, 13, 34, 35, 12, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 18, 44, 45, 46, 47, 48, 19, 24, 23, 25, 22, 23, 26, 27, 49, 50, 28, 51, 29, 53, 55, 56, 57, 29, 58, 59 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 4666, 10, -3 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 115942, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 107282, 10, -4 }, { 159244, 10, -4 }, { 98622, 10, -4 }, { 167904, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 120617, 10, -4 }, { 128588, 10, -4 }, { 137248, 10, -4 }, { 129278, 10, -4 }, { 119928, 10, -4 }, { 111957, 10, -4 }, { 137938, 10, -4 }, { 145908, 10, -4 }, { 154569, 10, -4 }, { 146598, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 155258, 10, -4 }, { 163229, 10, -4 }, { 102607, 10, -4 }, { 94637, 10, -4 }, { 171004, 10, -4 }, { 173273, 10, -4 }, { 164804, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 52221, 10, -4 }, { 6069, 10, -3 }, { 58421, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 } }, y { { 2095, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { -1905, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { -9397, 10, -4 }, { 11297, 10, -4 }, { 1095, 10, -3 }, { -2405, 10, -3 }, { -4258, 10, -4 }, { 6158, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 5581, 10, -4 }, { 1405, 10, -3 }, { 16319, 10, -4 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { -15596, 10, -4 }, { 1715, 10, -3 }, { 17496, 10, -4 }, { -25, 10, -3 }, { -29419, 10, -4 }, { -2715, 10, -3 }, { -18681, 10, -4 }, { -7379, 10, -4 }, { 9279, 10, -4 }, { 2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 17, 17, 19, 19, 20, 20, 24, 25, 28 }, aid2 { 17, 22, 19, 24, 23, 25, 22, 23, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 617, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003040 00000000000000810000001E00180800000C0CC1980432C0836202008802255250008200002122 021AA801086CC808263AC8D19184700866D601C8D90798C8A08E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N '-decanoyl-1-ethyl-4-hydroxy-2-oxo-quinoline-3-carbohydrazide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-hydroxy-2-oxo-N '-(1-oxodecyl)-3-quinolinecarbohydrazide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N'-decanoyl-1-ethyl-4-hydroxy-2-oxoquinoline-3 -carbohydrazide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N '-decanoyl-1-ethyl-4-hydroxy-2-oxoquinoline-3-carbohydrazide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N '-decanoyl-1-ethyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carbohydrazide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N '-capryl-1-ethyl-4-hydroxy-2-keto-quinoline-3-carbohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H31N3O4/c1-3-5-6-7-8-9-10-15-18(26)23-24-21(28 )19-20(27)16-13-11-12-14-17(16)25(4-2)22(19)29/h11-14,27H,3-10,15H2,1-2H3,(H,2 3,26)(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "STZGSXKOCPMQFV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 54, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.23145648" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H31N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC(=O)NNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 987, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.23145648" } }, count { heavy-atom 29, 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 14 } } }