PC-Compounds ::= { { id { id cid 70388591 }, 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, 50 }, 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, 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 }, 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, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 14, 40, 17, 24, 18, 25, 19, 26, 16, 10, 50, 10, 10, 13, 16, 35, 12, 13, 27, 28, 14, 29, 30, 31, 32, 33, 34, 20, 21, 22, 23, 18, 19, 20, 21, 36, 37, 23, 38, 39, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 15, lbottom 38, right 23, rtop 16, rbottom 39, 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, 48, 49, 50 }, conformers { { x { { 48796, 10, -4 }, { 83437, 10, -4 }, { 100757, 10, -4 }, { 66116, 10, -4 }, { 83437, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 66116, 10, -4 }, { 866, 10, -3 }, { 57456, 10, -4 }, { 57456, 10, -4 }, { 66116, 10, -4 }, { 48796, 10, -4 }, { 83437, 10, -4 }, { 74776, 10, -4 }, { 83437, 10, -4 }, { 92097, 10, -4 }, { 74776, 10, -4 }, { 92097, 10, -4 }, { 74776, 10, -4 }, { 83437, 10, -4 }, { 74776, 10, -4 }, { 92097, 10, -4 }, { 109417, 10, -4 }, { 57456, 10, -4 }, { 55335, 10, -4 }, { 5135, 10, -3 }, { 59576, 10, -4 }, { 63562, 10, -4 }, { 68237, 10, -4 }, { 72222, 10, -4 }, { 46675, 10, -4 }, { 4269, 10, -3 }, { 60747, 10, -4 }, { 97466, 10, -4 }, { 69407, 10, -4 }, { 88806, 10, -4 }, { 69407, 10, -4 }, { 43426, 10, -4 }, { 95197, 10, -4 }, { 97466, 10, -4 }, { 88997, 10, -4 }, { 106317, 10, -4 }, { 114787, 10, -4 }, { 112517, 10, -4 }, { 54356, 10, -4 }, { 52087, 10, -4 }, { 60556, 10, -4 }, { 2269, 10, -3 } }, y { { 31, 10, -2 }, { 1031, 10, -2 }, { 931, 10, -2 }, { 931, 10, -2 }, { 431, 10, -2 }, { 64235, 10, -4 }, { 64235, 10, -4 }, { 49235, 10, -4 }, { 431, 10, -2 }, { 59235, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 131, 10, -2 }, { 731, 10, -2 }, { 481, 10, -2 }, { 931, 10, -2 }, { 881, 10, -2 }, { 881, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 631, 10, -2 }, { 581, 10, -2 }, { 1081, 10, -2 }, { 881, 10, -2 }, { 881, 10, -2 }, { 33926, 10, -4 }, { 27023, 10, -4 }, { 12274, 10, -4 }, { 19177, 10, -4 }, { 27274, 10, -4 }, { 34177, 10, -4 }, { 18926, 10, -4 }, { 12023, 10, -4 }, { 462, 10, -2 }, { 75, 10, -1 }, { 75, 10, -1 }, { 6, 10, 0 }, { 612, 10, -2 }, { 0, 10, 0 }, { 102731, 10, -4 }, { 1112, 10, -2 }, { 113469, 10, -4 }, { 82731, 10, -4 }, { 85, 10, -1 }, { 93469, 10, -4 }, { 93469, 10, -4 }, { 85, 10, -1 }, { 82731, 10, -4 }, { 61135, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 15, 15, 17, 17, 18, 19, 22 }, aid2 { 20, 21, 18, 19, 20, 21, 23 } } } } } }, 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 { 358, 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 9 }, { 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 '00000371E07B3C000000000000000000000000000000000000003000 00000000000000010000001E00140800000C04E19806320682C046008902215211008208002020 000888800E88C80D372284B11A84702225D6158AA987A0E01C0E20000108000040004000021000 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-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamid e;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-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)-2-propenamid e;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-(4-hydroxybutyl)-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-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamid e;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-(4-oxidanylbutyl)-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-(4-hydroxybutyl)-3-(3,4,5-trimethoxyphenyl)acrylamide;ni tric 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/C16H23NO5.HNO3/c1-20-13-10-12(11-14(21-2)16(13)22 -3)6-7-15(19)17-8-4-5-9-18;2-1(3)4/h6-7,10-11,18H,4-5,8-9H2,1-3H3,(H,17,19);(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 "NORCKHWOFFPDOH-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 "372.15326573" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H24N2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.37" }, { 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)NCCCCO.[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)NCCCCO.[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 "372.15326573" } }, count { heavy-atom 26, 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 } } }