PC-Compounds ::= { { id { id cid 70972088 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 11, 12, 14, 22, 18, 21, 23, 41, 23, 18, 19, 20, 23, 40, 9, 10, 11, 24, 10, 25, 26, 27, 28, 29, 30, 13, 14, 15, 31, 16, 17, 18, 17, 32, 33, 20, 21, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 4732, 10, -3 }, { 64641, 10, -4 }, { 72731, 10, -4 }, { 5602, 10, -3 }, { 42008, 10, -4 }, { 56551, 10, -4 }, { 5783, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 59641, 10, -4 }, { 53763, 10, -4 }, { 69641, 10, -4 }, { 73301, 10, -4 }, { 51953, 10, -4 }, { 28395, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 78671, 10, -4 }, { 48623, 10, -4 }, { 49456, 10, -4 }, { 73285, 10, -4 }, { 70201, 10, -4 }, { 78671, 10, -4 }, { 76401, 10, -4 }, { 63997, 10, -4 }, { 52376, 10, -4 } }, y { { -34928, 10, -4 }, { -44928, 10, -4 }, { 95, 10, -3 }, { 44912, 10, -4 }, { 34731, 10, -4 }, { 95, 10, -3 }, { 27686, 10, -4 }, { -34928, 10, -4 }, { -34928, 10, -4 }, { -43588, 10, -4 }, { -29928, 10, -4 }, { -29928, 10, -4 }, { -19928, 10, -4 }, { -34928, 10, -4 }, { -14928, 10, -4 }, { -29928, 10, -4 }, { -19928, 10, -4 }, { -4928, 10, -4 }, { 10461, 10, -4 }, { 18551, 10, -4 }, { 10461, 10, -4 }, { -49928, 10, -4 }, { 35776, 10, -4 }, { -28939, 10, -4 }, { -28822, 10, -4 }, { -37048, 10, -4 }, { -47573, 10, -4 }, { -47573, 10, -4 }, { -25178, 10, -4 }, { -25178, 10, -4 }, { -16828, 10, -4 }, { -33028, 10, -4 }, { -16828, 10, -4 }, { 22018, 10, -4 }, { 14091, 10, -4 }, { 15476, 10, -4 }, { -55297, 10, -4 }, { -53028, 10, -4 }, { -44558, 10, -4 }, { 28334, 10, -4 }, { 49928, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 12, 12, 13, 14, 15, 16, 19 }, aid2 { 18, 21, 18, 19, 13, 14, 15, 16, 17, 17, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 404, 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 2 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000018000001600000003000 0000000000000001C000001E00100800000D0CE19E06328E92C81640A8032D72DC048288202F62 200888A1BFACD90F66BA84B53B9F392AE6C6119AA987FAFC3ECE20000100000040004000020000 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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]me thylcarbamic acid" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl]met hylcarbamic acid" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-y l]methylcarbamic acid" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-y l]methylcarbamic acid" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol-4- yl]methylcarbamic acid" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]me thylcarbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H18N2O5/c1-21-13-5-4-11(6-14(13)22-8-10-2-3-10 )15-18-12(9-23-15)7-17-16(19)20/h4-6,9-10,17H,2-3,7-8H2,1H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QNTQTLWKXPQCRS-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 { 19, 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 "318.12157168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)O)OCC3CC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)O)OCC3CC3" }, { 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 { 938, 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 "318.12157168" } }, count { heavy-atom 23, 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 } } }