PC-Compound ::= { id { id cid 60592208 }, 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, 51, 52 }, element { o, o, o, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 19, 22, 20, 23, 5, 6, 11, 7, 9, 24, 8, 25, 26, 12, 27, 28, 10, 29, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 15, 42, 16, 43, 17, 18, 19, 44, 21, 45, 20, 21, 46, 47, 48, 49, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 9, below 24, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 42, right 15, rtop 43, rbottom 16, parity opposite, 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, 51, 52 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 2, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -45, 10, -1 }, { 269, 10, -2 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { 19, 10, -2 }, { 31, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -19631, 10, -4 }, { -219, 10, -2 }, { -30369, 10, -4 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 16, 16, 17, 18, 19, 20 }, aid2 { 9, 17, 18, 19, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 37, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07A3000000000000000000000000000000000000000300000 000000000000010000001E00000000000C2CC19806320683000400880221521000820800202000 0888000E88C80D262284B11A84302224C6118AA98780C0100E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-N-butyl-3-(3,4-dimethoxyphenyl)-N-sec-butyl-prop-2-enami de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-N-butan-2-yl-N-butyl-3-(3,4-dimethoxyphenyl)-2-propenami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-N-butan-2-yl-N-butyl-3-(3,4-dimethoxyphenyl)prop-2-enami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-N-butan-2-yl-N-butyl-3-(3,4-dimethoxyphenyl)prop-2-enami de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(E)-N-butyl-3-(3,4-dimethoxyphenyl)-N-sec-butyl-acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H29NO3/c1-6-8-13-20(15(3)7-2)19(21)12-10-16-9-11 -17(22-4)18(14-16)23-5/h9-12,14-15H,6-8,13H2,1-5H3/b12-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZLLVGJXIDGDCMY-ZRDIBKRKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 319214744, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H29NO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 31943846, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCN(C(C)CC)C(=O)C=CC1=CC(=C(C=C1)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCCCN(C(C)CC)C(=O)/C=C/C1=CC(=C(C=C1)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 388, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 319214744, 10, -6 } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }