PC-Compounds ::= { { id { id cid 49790248 }, 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 }, 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, 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, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27 }, aid2 { 8, 16, 14, 24, 27, 25, 27, 9, 10, 14, 11, 12, 18, 16, 21, 13, 14, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 37, 38, 16, 17, 19, 20, 39, 40, 41, 22, 23, 21, 42, 43, 24, 44, 26, 45, 25, 26, 46, 47, 48 }, order { single, single, double, 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, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 13, bottom 14, below 28, 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 }, conformers { { x { { 54153, 10, -4 }, { 74989, 10, -4 }, { 2, 10, 0 }, { 33938, 10, -4 }, { 74989, 10, -4 }, { 84989, 10, -4 }, { 3603, 10, -3 }, { 59989, 10, -4 }, { 69989, 10, -4 }, { 84989, 10, -4 }, { 74989, 10, -4 }, { 89989, 10, -4 }, { 54153, 10, -4 }, { 69989, 10, -4 }, { 44691, 10, -4 }, { 44691, 10, -4 }, { 3603, 10, -3 }, { 89989, 10, -4 }, { 3603, 10, -3 }, { 2737, 10, -3 }, { 2737, 10, -3 }, { 2737, 10, -3 }, { 44691, 10, -4 }, { 2737, 10, -3 }, { 3603, 10, -3 }, { 44691, 10, -4 }, { 24051, 10, -4 }, { 62806, 10, -4 }, { 6524, 10, -3 }, { 6524, 10, -3 }, { 90815, 10, -4 }, { 83912, 10, -4 }, { 69163, 10, -4 }, { 76066, 10, -4 }, { 94738, 10, -4 }, { 94738, 10, -4 }, { 59527, 10, -4 }, { 51642, 10, -4 }, { 8462, 10, -3 }, { 93089, 10, -4 }, { 95358, 10, -4 }, { 22001, 10, -4 }, { 22001, 10, -4 }, { 22001, 10, -4 }, { 5006, 10, -3 }, { 5006, 10, -3 }, { 25338, 10, -4 }, { 18155, 10, -4 } }, y { { -16101, 10, -4 }, { 606, 10, -4 }, { 33617, 10, -4 }, { 41664, 10, -4 }, { -16714, 10, -4 }, { -34035, 10, -4 }, { -18054, 10, -4 }, { -8054, 10, -4 }, { -25374, 10, -4 }, { -16714, 10, -4 }, { -34035, 10, -4 }, { -25374, 10, -4 }, { -7, 10, -4 }, { -8054, 10, -4 }, { -3054, 10, -4 }, { -13054, 10, -4 }, { 1946, 10, -4 }, { -42695, 10, -4 }, { 11946, 10, -4 }, { -3054, 10, -4 }, { -13054, 10, -4 }, { 16946, 10, -4 }, { 16946, 10, -4 }, { 26946, 10, -4 }, { 31946, 10, -4 }, { 26946, 10, -4 }, { 42695, 10, -4 }, { -13577, 10, -4 }, { -21389, 10, -4 }, { -2936, 10, -3 }, { -14594, 10, -4 }, { -10608, 10, -4 }, { -36155, 10, -4 }, { -4014, 10, -3 }, { -2936, 10, -3 }, { -21389, 10, -4 }, { 3086, 10, -4 }, { 5663, 10, -4 }, { -45795, 10, -4 }, { -48064, 10, -4 }, { -39595, 10, -4 }, { 46, 10, -4 }, { -16154, 10, -4 }, { 13846, 10, -4 }, { 13846, 10, -4 }, { 30046, 10, -4 }, { 4876, 10, -3 }, { 44612, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 15, 15, 17, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 16, 21, 14, 16, 17, 20, 22, 23, 21, 24, 26, 25, 26 } } } } } }, 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 { 553, 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 6 }, { 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 0 }, { 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 2 }, { 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 '00000371E07B38000000000000000000000000000001224000003C58 8000000000005801C000001E00000000000C14E19A073E8E93081400A802317754028288203122 2008D8217EEC981F6672C4B19FBF382AE4C611DEE807B8DDF28EA0000100000040004000020000 008000000000000000'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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methylpiperazin-1-yl)methanone" }, { 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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methyl-1-piperazinyl)methanone" }, { 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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methylpiperazin-1-yl)methanone" }, { 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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methylpiperazin-1-yl)methanone" }, { 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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methylpiperazin-1-yl)methanone" }, { 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 "[4-(1,3-benzodioxol-5-yl)-2,3-dihydrofuro[2,3-b]pyridin-2- yl]-(4-methylpiperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N3O4/c1-22-6-8-23(9-7-22)20(24)18-11-15-14( 4-5-21-19(15)27-18)13-2-3-16-17(10-13)26-12-25-16/h2-5,10,18H,6-9,11-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZHFKXLAXEXDSGA-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C(=O)C2CC3=C(C=CN=C3O2)C4=CC5=C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C(=O)C2CC3=C(C=CN=C3O2)C4=CC5=C(C=C4)OCO5" }, { 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 { 641, 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 "367.15320616" } }, count { heavy-atom 27, 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 } } }