PC-Compounds ::= { { id { id cid 70116152 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 8, 17, 10, 18, 12, 5, 12, 28, 6, 7, 21, 22, 23, 24, 25, 26, 27, 10, 11, 11, 13, 15, 14, 29, 16, 14, 30, 31, 19, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 34641, 10, -4 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 3381, 10, -3 }, { 4001, 10, -3 }, { 4621, 10, -3 }, { 3135, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 5404, 10, -3 }, { 1403, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 43301, 10, -4 }, { 5404, 10, -3 }, { 0, 10, 0 }, { 5369, 10, -4 } }, y { { 431, 10, -2 }, { 331, 10, -2 }, { 79669, 10, -4 }, { 94669, 10, -4 }, { 89669, 10, -4 }, { 94669, 10, -4 }, { 79669, 10, -4 }, { 331, 10, -2 }, { 181, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 89669, 10, -4 }, { 131, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 94669, 10, -4 }, { 481, 10, -2 }, { 281, 10, -2 }, { 31, 10, -2 }, { 89669, 10, -4 }, { 86569, 10, -4 }, { 893, 10, -2 }, { 97769, 10, -4 }, { 100039, 10, -4 }, { 79669, 10, -4 }, { 73469, 10, -4 }, { 79669, 10, -4 }, { 100869, 10, -4 }, { 312, 10, -2 }, { 69, 10, -2 }, { 15, 10, -1 }, { 162, 10, -2 }, { 100869, 10, -4 }, { 42731, 10, -4 }, { 512, 10, -2 }, { 53469, 10, -4 }, { 33469, 10, -4 }, { 25, 10, -1 }, { 22731, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 92769, 10, -4 }, { 83469, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 13 }, aid2 { 10, 11, 11, 13, 14, 14 } } } } } }, 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 { 242, 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 3 }, { 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 5 }, { 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 '00000371E07A30000000000000000000000000000000000000003000 00000000000000010000001E00100000000C2CC19806320682C004008802215210008208002020 000888800E88C80D262284311A80302224D6118AA88780C0100E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethoxy-4-vinyl-benzene;N-isopropylprop-2-enamide" }, { 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 "4-ethenyl-1,2-dimethoxybenzene;N-propan-2-yl-2-propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-ethenyl-1,2-dimethoxybenzene;N-propan-2-ylprop-2- enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-ethenyl-1,2-dimethoxybenzene;N-propan-2-ylprop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-ethenyl-1,2-dimethoxy-benzene;N-propan-2-ylprop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethoxy-4-vinyl-benzene;N-isopropylacrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H12O2.C6H11NO/c1-4-8-5-6-9(11-2)10(7-8)12-3;1- 4-6(8)7-5(2)3/h4-7H,1H2,2-3H3;4-5H,1H2,2-3H3,(H,7,8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PHIQSMCQXKTFCE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.16779360" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H23NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "277.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NC(=O)C=C.COC1=C(C=C(C=C1)C=C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)NC(=O)C=C.COC1=C(C=C(C=C1)C=C)OC" }, { 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 { 476, 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 "277.16779360" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }