PC-Compounds ::= { { id { id cid 651335 }, 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 }, element { o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33 }, aid2 { 18, 24, 26, 31, 33, 32, 33, 11, 16, 17, 8, 19, 20, 10, 19, 10, 26, 28, 57, 12, 13, 34, 14, 35, 36, 15, 37, 38, 15, 39, 40, 41, 42, 19, 43, 44, 21, 45, 46, 20, 22, 47, 48, 49, 25, 26, 23, 50, 51, 24, 52, 53, 54, 55, 27, 56, 28, 29, 30, 31, 58, 32, 59, 32, 60, 61 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 1, top 20, bottom 22, below 47, 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 }, conformers { { x { { 88015, 10, -4 }, { 44416, 10, -4 }, { 9784, 10, -3 }, { 9784, 10, -3 }, { 44455, 10, -4 }, { 61285, 10, -4 }, { 45105, 10, -4 }, { 58232, 10, -4 }, { 62118, 10, -4 }, { 48232, 10, -4 }, { 35814, 10, -4 }, { 34807, 10, -4 }, { 26663, 10, -4 }, { 25033, 10, -4 }, { 2, 10, 0 }, { 53134, 10, -4 }, { 44416, 10, -4 }, { 78241, 10, -4 }, { 53173, 10, -4 }, { 70784, 10, -4 }, { 53057, 10, -4 }, { 77234, 10, -4 }, { 86385, 10, -4 }, { 93048, 10, -4 }, { 62118, 10, -4 }, { 53057, 10, -4 }, { 71057, 10, -4 }, { 71057, 10, -4 }, { 79717, 10, -4 }, { 79717, 10, -4 }, { 88378, 10, -4 }, { 88378, 10, -4 }, { 103676, 10, -4 }, { 41026, 10, -4 }, { 35479, 10, -4 }, { 41007, 10, -4 }, { 29742, 10, -4 }, { 21633, 10, -4 }, { 19379, 10, -4 }, { 26972, 10, -4 }, { 15834, 10, -4 }, { 14998, 10, -4 }, { 59244, 10, -4 }, { 55232, 10, -4 }, { 42273, 10, -4 }, { 38314, 10, -4 }, { 79823, 10, -4 }, { 75655, 10, -4 }, { 67852, 10, -4 }, { 71165, 10, -4 }, { 75341, 10, -4 }, { 83306, 10, -4 }, { 91415, 10, -4 }, { 97214, 10, -4 }, { 9805, 10, -3 }, { 62189, 10, -4 }, { 62189, 10, -4 }, { 79717, 10, -4 }, { 79717, 10, -4 }, { 108285, 10, -4 }, { 108285, 10, -4 } }, y { { -21461, 10, -4 }, { 31254, 10, -4 }, { 12965, 10, -4 }, { 2906, 10, -3 }, { 771, 10, -4 }, { -20042, 10, -4 }, { -20104, 10, -4 }, { -29564, 10, -4 }, { 31359, 10, -4 }, { -29603, 10, -4 }, { -4262, 10, -4 }, { -14211, 10, -4 }, { -23, 10, -3 }, { -16328, 10, -4 }, { -7687, 10, -4 }, { -4195, 10, -4 }, { 10771, 10, -4 }, { -23578, 10, -4 }, { -14195, 10, -4 }, { -16915, 10, -4 }, { 15805, 10, -4 }, { -33527, 10, -4 }, { -37559, 10, -4 }, { -30102, 10, -4 }, { 10666, 10, -4 }, { 26221, 10, -4 }, { 16013, 10, -4 }, { 26013, 10, -4 }, { 11013, 10, -4 }, { 31013, 10, -4 }, { 16013, 10, -4 }, { 26013, 10, -4 }, { 21013, 10, -4 }, { -7619, 10, -4 }, { -20375, 10, -4 }, { -14187, 10, -4 }, { 5151, 10, -4 }, { 3395, 10, -4 }, { -18872, 10, -4 }, { -22217, 10, -4 }, { -3096, 10, -4 }, { -11351, 10, -4 }, { -5248, 10, -4 }, { 1639, 10, -4 }, { 16589, 10, -4 }, { 9671, 10, -4 }, { -17583, 10, -4 }, { -13079, 10, -4 }, { -11452, 10, -4 }, { -32261, 10, -4 }, { -39431, 10, -4 }, { -4294, 10, -3 }, { -41184, 10, -4 }, { -34693, 10, -4 }, { -26438, 10, -4 }, { 4467, 10, -4 }, { 37559, 10, -4 }, { 4813, 10, -4 }, { 37213, 10, -4 }, { 16865, 10, -4 }, { 2516, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 9, 18, 21, 21, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 8, 19, 10, 19, 10, 26, 28, 20, 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 { 747, 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 8 }, { 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 '00000371E07BB8000000000000000000000000000001E24488003040 0000000000004881C000001E00180000000C3CE19B0731DE87C80400AA022772740082080321A2 8015C8011EECC89F662AC4F99BB7302A66D41BDEE987B0D0130E20400102000240004080020400 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 "7-[[cyclopentyl-[[1-(tetrahydrofuran-2-ylmethyl)tetrazol-5 -yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-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 "7-[[cyclopentyl-[[1-(2-oxolanylmethyl)-5-tetrazolyl]methyl ]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-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 "7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methy l]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-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 "7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methy l]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-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 "7-[[cyclopentyl-[[1-(oxolan-2-ylmethyl)-1,2,3,4-tetrazol-5 -yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-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 "7-[[cyclopentyl-[[1-(tetrahydrofurfuryl)tetrazol-5-yl]meth yl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H28N6O4/c30-23-16(8-15-9-20-21(33-14-32-20)10- 19(15)24-23)11-28(17-4-1-2-5-17)13-22-25-26-27-29(22)12-18-6-3-7-31-18/h8-10,1 7-18H,1-7,11-14H2,(H,24,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKLPIFFSSMTERV-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 { 18, 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 "452.21720340" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCO4)CC5=NN=NN5CC6CCCO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCO4)CC5=NN=NN5CC6CCCO6" }, { 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 { 104, 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 "452.21720340" } }, count { heavy-atom 33, 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 } } }