PC-Compounds ::= { { id { id cid 5309360 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 7, 14, 17, 13, 12, 13, 28, 11, 7, 8, 9, 18, 10, 19, 20, 21, 22, 23, 24, 11, 25, 13, 14, 26, 27, 15, 16, 29, 17, 30, 31 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 68495, 10, -4 }, { 35827, 10, -4 }, { 35373, 10, -4 }, { 40725, 10, -4 }, { 60405, 10, -4 }, { 71283, 10, -4 }, { 65405, 10, -4 }, { 81228, 10, -4 }, { 67216, 10, -4 }, { 55405, 10, -4 }, { 52315, 10, -4 }, { 31215, 10, -4 }, { 42804, 10, -4 }, { 29136, 10, -4 }, { 2, 10, 0 }, { 21045, 10, -4 }, { 30827, 10, -4 }, { 65117, 10, -4 }, { 8058, 10, -3 }, { 87394, 10, -4 }, { 81876, 10, -4 }, { 7288, 10, -3 }, { 64694, 10, -4 }, { 61552, 10, -4 }, { 51761, 10, -4 }, { 30352, 10, -4 }, { 25018, 10, -4 }, { 45333, 10, -4 }, { 14631, 10, -4 }, { 16438, 10, -4 }, { 33348, 10, -4 } }, y { { 7549, 10, -4 }, { -25625, 10, -4 }, { 11151, 10, -4 }, { -5322, 10, -4 }, { 1672, 10, -4 }, { 2515, 10, -3 }, { 1706, 10, -3 }, { 24105, 10, -4 }, { 34286, 10, -4 }, { 1706, 10, -3 }, { 7549, 10, -4 }, { -8412, 10, -4 }, { 4459, 10, -4 }, { -18194, 10, -4 }, { -22261, 10, -4 }, { -32206, 10, -4 }, { -34286, 10, -4 }, { 25798, 10, -4 }, { 17939, 10, -4 }, { 23457, 10, -4 }, { 30271, 10, -4 }, { 36807, 10, -4 }, { 3995, 10, -3 }, { 31764, 10, -4 }, { 22076, 10, -4 }, { -2273, 10, -4 }, { -8196, 10, -4 }, { -9471, 10, -4 }, { -19161, 10, -4 }, { -36355, 10, -4 }, { -3995, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 7, 10, 14, 15, 16 }, aid2 { 5, 7, 14, 17, 11, 10, 11, 15, 16, 17 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 271, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07330000000000000000000000000000001624000000000 0000000000000001E000001E00140000000D0CE19606328492D00440A901AD72D2008208002622 002898A1BE6CDA0E663A84B5BB9719A8E6C61998E9C7BF19020C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-furylmethyl)-5-isopropyl-isoxazole-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-furanylmethyl)-5-propan-2-yl-3-isoxazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-ca rboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(furan-2-ylmethyl)-5-propan-2-yl-1,2-oxazole-3-carboxami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-furfuryl)-5-isopropyl-isoxazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H14N2O3/c1-8(2)11-6-10(14-17-11)12(15)13-7-9-4 -3-5-16-9/h3-6,8H,7H2,1-2H3,(H,13,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MJDAYBZGMRKIIL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 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 "234.10044231" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H14N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "234.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC(=NO1)C(=O)NCC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=CC(=NO1)C(=O)NCC2=CC=CO2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 683, 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 "234.10044231" } }, count { heavy-atom 17, 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 } } }