PC-Compounds ::= { { id { id cid 70388248 }, 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 }, element { o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 7, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 14, 23, 15, 24, 16, 25, 19, 37, 21, 10, 47, 10, 10, 12, 21, 34, 12, 19, 26, 27, 28, 29, 17, 18, 20, 15, 16, 17, 18, 30, 31, 32, 33, 22, 35, 22, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 13, lbottom 35, right 22, rtop 21, rbottom 36, parity any, type planar } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 6001, 10, -3 }, { 866, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 5135, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 100212, 10, -4 }, { 108681, 10, -4 }, { 106412, 10, -4 }, { 4825, 10, -3 }, { 45981, 10, -4 }, { 5445, 10, -3 }, { 2269, 10, -3 } }, y { { 962, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 62, 10, -2 }, { 362, 10, -2 }, { 60785, 10, -4 }, { 60785, 10, -4 }, { 45785, 10, -4 }, { 362, 10, -2 }, { 55785, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 1012, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 681, 10, -2 }, { 681, 10, -2 }, { 5374, 10, -4 }, { 12277, 10, -4 }, { 393, 10, -2 }, { 531, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 95831, 10, -4 }, { 1043, 10, -2 }, { 106569, 10, -4 }, { 75831, 10, -4 }, { 781, 10, -2 }, { 86569, 10, -4 }, { 86569, 10, -4 }, { 781, 10, -2 }, { 75831, 10, -4 }, { 57685, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 13, 13, 14, 14, 15, 16, 20 }, aid2 { 17, 18, 15, 16, 17, 18, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 345, 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 8 }, { 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 3 }, { 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 8 }, { 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 '00000371E0733C000000000000000000000000000000000000003000 00000000000000010000001E00140800000C04E19806320682C046008902215211008208002020 000888800E88C80D372284311A84702227D6158AA98780E01C0E20000108000040004000021000 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 "N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enami de;nitric acid" }, { 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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)-2-propenami de;nitric acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop- 2-enamide;nitric acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enami de;nitric acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "nitric acid;N-(3-oxidanylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-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 "N-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)acrylamide;n itric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H21NO5.HNO3/c1-19-12-9-11(10-13(20-2)15(12)21- 3)5-6-14(18)16-7-4-8-17;2-1(3)4/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,16,18);(H,2,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QBRLEKWCLSVYOU-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 "358.13761566" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H22N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCO.[N+](=O)(O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCO.[N+](=O)(O)[O-]" }, { 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 { 143, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.13761566" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }