PC-Compounds ::= { { id { id cid 20957179 }, 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 { o, o, o, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 29, 30, 31, 31, 31 }, aid2 { 11, 16, 11, 17, 25, 14, 15, 18, 19, 20, 24, 21, 22, 25, 8, 18, 28, 29, 10, 28, 29, 12, 13, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 17, 40, 41, 42, 43, 23, 21, 44, 45, 22, 46, 47, 48, 49, 50, 51, 30, 52, 31, 53, 54, 26, 27, 55, 56, 28, 57, 58, 30, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 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 { { 110639, 10, -4 }, { 110639, 10, -4 }, { 59277, 10, -4 }, { 84762, 10, -4 }, { 27443, 10, -4 }, { 42329, 10, -4 }, { 69762, 10, -4 }, { 59761, 10, -4 }, { 44013, 10, -4 }, { 45043, 10, -4 }, { 104762, 10, -4 }, { 99762, 10, -4 }, { 99762, 10, -4 }, { 89762, 10, -4 }, { 89762, 10, -4 }, { 12015, 10, -3 }, { 12015, 10, -3 }, { 74762, 10, -4 }, { 36948, 10, -4 }, { 25381, 10, -4 }, { 44391, 10, -4 }, { 32824, 10, -4 }, { 69762, 10, -4 }, { 2, 10, 0 }, { 49772, 10, -4 }, { 4771, 10, -3 }, { 55153, 10, -4 }, { 53091, 10, -4 }, { 54761, 10, -4 }, { 59761, 10, -4 }, { 22062, 10, -4 }, { 105588, 10, -4 }, { 98685, 10, -4 }, { 98685, 10, -4 }, { 105588, 10, -4 }, { 90838, 10, -4 }, { 83936, 10, -4 }, { 83936, 10, -4 }, { 90838, 10, -4 }, { 121439, 10, -4 }, { 126316, 10, -4 }, { 126316, 10, -4 }, { 121439, 10, -4 }, { 41827, 10, -4 }, { 34028, 10, -4 }, { 19628, 10, -4 }, { 22104, 10, -4 }, { 50144, 10, -4 }, { 47668, 10, -4 }, { 27945, 10, -4 }, { 35744, 10, -4 }, { 72862, 10, -4 }, { 14247, 10, -4 }, { 16724, 10, -4 }, { 41957, 10, -4 }, { 44434, 10, -4 }, { 60905, 10, -4 }, { 58429, 10, -4 }, { 56662, 10, -4 }, { 28129, 10, -4 }, { 23341, 10, -4 }, { 15996, 10, -4 } }, y { { -43149, 10, -4 }, { -26969, 10, -4 }, { 10327, 10, -4 }, { -35059, 10, -4 }, { 27256, 10, -4 }, { 13899, 10, -4 }, { -26398, 10, -4 }, { -26398, 10, -4 }, { -2308, 10, -3 }, { -32967, 10, -4 }, { -35059, 10, -4 }, { -26398, 10, -4 }, { -43719, 10, -4 }, { -26398, 10, -4 }, { -43719, 10, -4 }, { -40059, 10, -4 }, { -30059, 10, -4 }, { -35059, 10, -4 }, { 30362, 10, -4 }, { 1747, 10, -3 }, { 23684, 10, -4 }, { 10792, 10, -4 }, { -43719, 10, -4 }, { 33934, 10, -4 }, { 722, 10, -3 }, { -2565, 10, -4 }, { -9243, 10, -4 }, { -19028, 10, -4 }, { -35059, 10, -4 }, { -43719, 10, -4 }, { 43719, 10, -4 }, { -24278, 10, -4 }, { -20293, 10, -4 }, { -49825, 10, -4 }, { -4584, 10, -3 }, { -20293, 10, -4 }, { -24278, 10, -4 }, { -4584, 10, -3 }, { -49825, 10, -4 }, { -46123, 10, -4 }, { -39411, 10, -4 }, { -30707, 10, -4 }, { -23994, 10, -4 }, { 34188, 10, -4 }, { 35831, 10, -4 }, { 19783, 10, -4 }, { 12207, 10, -4 }, { 21371, 10, -4 }, { 28947, 10, -4 }, { 6966, 10, -4 }, { 5323, 10, -4 }, { -49088, 10, -4 }, { 36247, 10, -4 }, { 2867, 10, -3 }, { -252, 10, -4 }, { -7828, 10, -4 }, { -11556, 10, -4 }, { -398, 10, -3 }, { -49088, 10, -4 }, { 4244, 10, -3 }, { 49786, 10, -4 }, { 44998, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 18, 23, 29 }, aid2 { 8, 18, 28, 29, 10, 28, 29, 23, 30, 30 } } } } } }, 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 { 614, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001624000002C58 B000000000005801E000001E00080000000804E1930633B89F081400AA002372740092842B2102 A01D9821386498996892408881368008420E02C640201400000000000000000000000000000000 000000000000000000'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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one" }, { 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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethyl-1-piperazinyl)-1-propanone" }, { 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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one" }, { 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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one" }, { 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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one" }, { 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 "3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo [4,3-b]pyridazin-3-yl]-1-(4-ethylpiperazino)propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H31N7O3/c1-2-25-11-13-27(14-12-25)20(29)6-5-18 -23-22-17-3-4-19(24-28(17)18)26-9-7-21(8-10-26)30-15-16-31-21/h3-4H,2,5-16H2,1 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QAKGRWZGQIRCFO-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 { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.24883788" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H31N7O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C(=O)CCC2=NN=C3N2N=C(C=C3)N4CCC5(CC4)OCCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C(=O)CCC2=NN=C3N2N=C(C=C3)N4CCC5(CC4)OCCO5" }, { 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 { 883, 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 "429.24883788" } }, 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 1, tautomers -1 } } }