PC-Compounds ::= { { id { id cid 20906170 }, 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 }, element { o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27 }, aid2 { 16, 17, 14, 8, 20, 22, 27, 24, 27, 9, 10, 13, 11, 12, 14, 18, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 36, 37, 16, 38, 39, 40, 41, 42, 18, 43, 44, 21, 20, 23, 25, 21, 45, 23, 24, 46, 26, 26, 47, 48, 49, 50 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 60227, 10, -4 }, { 40337, 10, -4 }, { 75931, 10, -4 }, { 12051, 10, -3 }, { 12051, 10, -3 }, { 34013, 10, -4 }, { 42147, 10, -4 }, { 6924, 10, -3 }, { 28135, 10, -4 }, { 43958, 10, -4 }, { 32202, 10, -4 }, { 48025, 10, -4 }, { 29945, 10, -4 }, { 46215, 10, -4 }, { 2, 10, 0 }, { 5616, 10, -3 }, { 70172, 10, -4 }, { 7424, 10, -3 }, { 93727, 10, -4 }, { 85067, 10, -4 }, { 84021, 10, -4 }, { 111047, 10, -4 }, { 102387, 10, -4 }, { 111047, 10, -4 }, { 93727, 10, -4 }, { 102387, 10, -4 }, { 126346, 10, -4 }, { 23828, 10, -4 }, { 22995, 10, -4 }, { 49974, 10, -4 }, { 43525, 10, -4 }, { 26186, 10, -4 }, { 32635, 10, -4 }, { 52332, 10, -4 }, { 53165, 10, -4 }, { 35961, 10, -4 }, { 29513, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 62176, 10, -4 }, { 55727, 10, -4 }, { 76188, 10, -4 }, { 6974, 10, -3 }, { 88629, 10, -4 }, { 102387, 10, -4 }, { 88358, 10, -4 }, { 102387, 10, -4 }, { 130954, 10, -4 }, { 130954, 10, -4 } }, y { { -2781, 10, -4 }, { -691, 10, -4 }, { -29054, 10, -4 }, { -26939, 10, -4 }, { -43034, 10, -4 }, { 34806, 10, -4 }, { 16535, 10, -4 }, { -21622, 10, -4 }, { 26716, 10, -4 }, { 3376, 10, -3 }, { 1758, 10, -3 }, { 24625, 10, -4 }, { 43941, 10, -4 }, { 7399, 10, -4 }, { 44986, 10, -4 }, { 6354, 10, -4 }, { -3827, 10, -4 }, { -12962, 10, -4 }, { -29986, 10, -4 }, { -24986, 10, -4 }, { -15041, 10, -4 }, { -29986, 10, -4 }, { -24986, 10, -4 }, { -39986, 10, -4 }, { -39986, 10, -4 }, { -44986, 10, -4 }, { -34986, 10, -4 }, { 31176, 10, -4 }, { 23249, 10, -4 }, { 3526, 10, -3 }, { 39945, 10, -4 }, { 1608, 10, -3 }, { 11395, 10, -4 }, { 20165, 10, -4 }, { 28092, 10, -4 }, { 45441, 10, -4 }, { 50126, 10, -4 }, { 51152, 10, -4 }, { 45634, 10, -4 }, { 3882, 10, -3 }, { 7854, 10, -4 }, { 12539, 10, -4 }, { -2327, 10, -4 }, { 2358, 10, -4 }, { -10893, 10, -4 }, { -18786, 10, -4 }, { -43086, 10, -4 }, { -51186, 10, -4 }, { -39134, 10, -4 }, { -30839, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 18, 19, 19, 20, 22, 22, 24, 25 }, aid2 { 8, 20, 18, 21, 23, 25, 21, 23, 24, 26, 26 } } } } } }, 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 { 5, 10, 2 } }, { 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07B38000000000000000000000000000001624000003C40 0000000000004801C000001E00040000000C0CE19E07328E93100400A903A57252068208002422 002898217EECDA1F663A84B59EB331A266C6199EE9C7DAECBCCE20000100000040004000020000 008000000000000000'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 "2-[[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methoxy]-1-(4-et hylpiperazin-1-yl)ethanone" }, { 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 "2-[[5-(1,3-benzodioxol-5-yl)-3-isoxazolyl]methoxy]-1-(4-et hyl-1-piperazinyl)ethanone" }, { 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 "2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4 -ethylpiperazin-1-yl)ethanone" }, { 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 "2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4 -ethylpiperazin-1-yl)ethanone" }, { 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 "2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4 -ethylpiperazin-1-yl)ethanone" }, { 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 "2-[[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methoxy]-1-(4-et hylpiperazino)ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H23N3O5/c1-2-21-5-7-22(8-6-21)19(23)12-24-11-1 5-10-17(27-20-15)14-3-4-16-18(9-14)26-13-25-16/h3-4,9-10H,2,5-8,11-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FMWVFPKAQDTBER-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 { 12, 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 "373.16377084" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "373.4" }, { 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)COCC2=NOC(=C2)C3=CC4=C(C=C3)OCO4" }, { 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)COCC2=NOC(=C2)C3=CC4=C(C=C3)OCO4" }, { 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 { 773, 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 "373.16377084" } }, count { heavy-atom 27, 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 } } }