PC-Compounds ::= { { id { id cid 646306 }, 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, 63, 64, 65, 66, 67, 68 }, element { o, o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 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, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 26, 31, 33, 32, 34, 10, 14, 24, 6, 11, 22, 8, 8, 22, 26, 28, 60, 12, 13, 35, 15, 16, 36, 17, 37, 38, 18, 39, 40, 22, 23, 41, 20, 42, 43, 21, 44, 45, 19, 46, 47, 19, 48, 49, 50, 51, 21, 52, 53, 54, 55, 25, 26, 56, 57, 58, 27, 59, 28, 29, 30, 31, 61, 32, 62, 32, 63, 64, 65, 66, 67, 68 }, order { double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 22, bottom 23, below 41, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 72622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81282, 10, -4 }, { 64532, 10, -4 }, { 67622, 10, -4 }, { 80712, 10, -4 }, { 77622, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 5475, 10, -3 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 50683, 10, -4 }, { 47319, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 40738, 10, -4 }, { 38658, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 84573, 10, -4 }, { 58652, 10, -4 }, { 94617, 10, -4 }, { 102588, 10, -4 }, { 87822, 10, -4 }, { 83836, 10, -4 }, { 72622, 10, -4 }, { 56579, 10, -4 }, { 49394, 10, -4 }, { 43674, 10, -4 }, { 51926, 10, -4 }, { 109383, 10, -4 }, { 113369, 10, -4 }, { 102588, 10, -4 }, { 94617, 10, -4 }, { 113369, 10, -4 }, { 109383, 10, -4 }, { 40738, 10, -4 }, { 34572, 10, -4 }, { 32762, 10, -4 }, { 36136, 10, -4 }, { 75082, 10, -4 }, { 81282, 10, -4 }, { 87482, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -18426, 10, -4 }, { 1816, 10, -4 }, { -18667, 10, -4 }, { -3426, 10, -4 }, { 17452, 10, -4 }, { 26963, 10, -4 }, { 17452, 10, -4 }, { 26963, 10, -4 }, { -18426, 10, -4 }, { 1574, 10, -4 }, { 19532, 10, -4 }, { -3426, 10, -4 }, { 11574, 10, -4 }, { 1574, 10, -4 }, { 28667, 10, -4 }, { 1284, 10, -3 }, { 1574, 10, -4 }, { 16574, 10, -4 }, { 11574, 10, -4 }, { 27622, 10, -4 }, { 1784, 10, -3 }, { 11574, 10, -4 }, { -3426, 10, -4 }, { -13426, 10, -4 }, { 1574, 10, -4 }, { -13426, 10, -4 }, { -3426, 10, -4 }, { -13426, 10, -4 }, { 1921, 10, -4 }, { -18772, 10, -4 }, { -3217, 10, -4 }, { -13634, 10, -4 }, { 11816, 10, -4 }, { -28667, 10, -4 }, { 4674, 10, -4 }, { 2435, 10, -3 }, { -8175, 10, -4 }, { -8175, 10, -4 }, { 17401, 10, -4 }, { 10498, 10, -4 }, { -4626, 10, -4 }, { 30583, 10, -4 }, { 34732, 10, -4 }, { 7824, 10, -4 }, { 8692, 10, -4 }, { -4252, 10, -4 }, { 2651, 10, -4 }, { 21324, 10, -4 }, { 21324, 10, -4 }, { 10498, 10, -4 }, { 17401, 10, -4 }, { 33822, 10, -4 }, { 28271, 10, -4 }, { 19757, 10, -4 }, { 12177, 10, -4 }, { -13426, 10, -4 }, { -19626, 10, -4 }, { -13426, 10, -4 }, { 7774, 10, -4 }, { -24625, 10, -4 }, { 8121, 10, -4 }, { -24972, 10, -4 }, { 11792, 10, -4 }, { 18016, 10, -4 }, { 1184, 10, -3 }, { -28691, 10, -4 }, { -34867, 10, -4 }, { -28643, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 9, 9, 14, 23, 23, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 6, 22, 8, 8, 22, 26, 28, 4, 25, 26, 27, 28, 29, 30, 31, 32, 32 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 738, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371F07BB0000000000000000000000000000001E20000003060 8000000000000081C000001E00180000000C2CC19B0633D687C80400AA022772740082080321A2 8015C8013EECC88D663AC4F99B94302A66D41BCAE987B4D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)m ethyl]-6,7-dimethoxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyl-5-tetrazolyl)m ethyl]-6,7-dimethoxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)m ethyl]-6,7-dimethoxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)m ethyl]-6,7-dimethoxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyl-1,2,3,4-tetraz ol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[[cyclohexyl(methyl)amino]-(1-cyclopentyltetrazol-5-yl)m ethyl]-6,7-dimethoxy-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H34N6O3/c1-30(17-9-5-4-6-10-17)23(24-27-28-29- 31(24)18-11-7-8-12-18)19-13-16-14-21(33-2)22(34-3)15-20(16)26-25(19)32/h13-15, 17-18,23H,4-12H2,1-3H3,(H,26,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NBOKFGRVUHMWFU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "466.26923897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H34N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCCCC1)C(C2=CC3=CC(=C(C=C3NC2=O)OC)OC)C4=NN=NN4C5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCCCC1)C(C2=CC3=CC(=C(C=C3NC2=O)OC)OC)C4=NN=NN4C5CCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 944, 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 "466.26923897" } }, count { heavy-atom 34, 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 } } }