PC-Compounds ::= { { id { id cid 69124174 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 15, 16, 21, 23, 20, 25, 7, 8, 11, 14, 16, 9, 26, 27, 10, 28, 29, 10, 30, 31, 32, 33, 12, 34, 35, 13, 14, 36, 37, 15, 38, 17, 18, 19, 20, 39, 22, 40, 21, 22, 41, 24, 42, 43, 44, 45, 46, 47, 48, 49 }, order { 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { 49116, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3736, 10, -3 }, { 37891, 10, -4 }, { 47141, 10, -4 }, { 3236, 10, -3 }, { 48187, 10, -4 }, { 39051, 10, -4 }, { 33292, 10, -4 }, { 3917, 10, -3 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 47789, 10, -4 }, { 53341, 10, -4 }, { 28211, 10, -4 }, { 27344, 10, -4 }, { 54251, 10, -4 }, { 50102, 10, -4 }, { 42151, 10, -4 }, { 34035, 10, -4 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 28194, 10, -4 }, { 412, 10, -4 }, { -45466, 10, -4 }, { -35466, 10, -4 }, { 44374, 10, -4 }, { 412, 10, -4 }, { 46453, 10, -4 }, { 53034, 10, -4 }, { 56398, 10, -4 }, { 60466, 10, -4 }, { 35238, 10, -4 }, { 27148, 10, -4 }, { 18013, 10, -4 }, { 9923, 10, -4 }, { 9923, 10, -4 }, { -5466, 10, -4 }, { -15466, 10, -4 }, { -20466, 10, -4 }, { -20466, 10, -4 }, { -30466, 10, -4 }, { -35466, 10, -4 }, { -30466, 10, -4 }, { -50466, 10, -4 }, { -60466, 10, -4 }, { -30466, 10, -4 }, { 40287, 10, -4 }, { 46453, 10, -4 }, { 57642, 10, -4 }, { 4939, 10, -3 }, { 55109, 10, -4 }, { 62295, 10, -4 }, { 65835, 10, -4 }, { 6411, 10, -3 }, { 38706, 10, -4 }, { 30779, 10, -4 }, { 2148, 10, -3 }, { 13553, 10, -4 }, { 14939, 10, -4 }, { -17366, 10, -4 }, { -17366, 10, -4 }, { -33566, 10, -4 }, { -51542, 10, -4 }, { -4464, 10, -3 }, { -60466, 10, -4 }, { -66666, 10, -4 }, { -60466, 10, -4 }, { -25096, 10, -4 }, { -27366, 10, -4 }, { -35835, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 15, 16, 14, 16, 15, 18, 19, 20, 22, 21, 22 } } } } } }, 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 { 428, 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 8 }, { 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 '00000371E07B3800000000000000000000000000000162C000003000 0000000000000001C000001E00000000000C0CE19E06328693081440A803AD72D4048288202F62 20088821BFACD80F26BA84B53B8F392AE4C4119AA987FBFD3ECE20000100000040004000020000 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 "1-[2-(4-ethoxy-3-methoxy-phenyl)oxazol-4-yl]-3-pyrrolidin- 1-yl-propan-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 "1-[2-(4-ethoxy-3-methoxyphenyl)-4-oxazolyl]-3-(1-pyrrolidi nyl)-2-propanone" }, { 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 "1-[2-(4-ethoxy-3-methoxyphenyl)-1,3-oxazol-4-yl]-3-pyrroli din-1-ylpropan-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 "1-[2-(4-ethoxy-3-methoxyphenyl)-1,3-oxazol-4-yl]-3-pyrroli din-1-ylpropan-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 "1-[2-(4-ethoxy-3-methoxy-phenyl)-1,3-oxazol-4-yl]-3-pyrrol idin-1-yl-propan-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 "1-[2-(4-ethoxy-3-methoxy-phenyl)oxazol-4-yl]-3-pyrrolidino -acetone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H24N2O4/c1-3-24-17-7-6-14(10-18(17)23-2)19-20- 15(13-25-19)11-16(22)12-21-8-4-5-9-21/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRKMFNIRMLETFZ-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 { 25, 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 "344.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C2=NC(=CO2)CC(=O)CN3CCCC3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C2=NC(=CO2)CC(=O)CN3CCCC3)OC" }, { 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 { 648, 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 "344.17360725" } }, count { heavy-atom 25, 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 } } }