PC-Compounds ::= { { id { id cid 68981585 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 20, 22, 21, 23, 7, 8, 9, 6, 7, 24, 25, 8, 26, 27, 28, 29, 30, 31, 16, 11, 12, 32, 33, 13, 34, 35, 14, 18, 15, 17, 15, 19, 36, 17, 37, 38, 20, 39, 21, 40, 21, 41, 42, 43, 44, 45, 46 }, 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, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 9, lbottom 37, right 17, rtop 13, rbottom 38, 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 }, conformers { { x { { 89904, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 114461, 10, -4 }, { 109495, 10, -4 }, { 107741, 10, -4 }, { 99705, 10, -4 }, { 89942, 10, -4 }, { 5492, 10, -3 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 81301, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 118592, 10, -4 }, { 119491, 10, -4 }, { 115168, 10, -4 }, { 107601, 10, -4 }, { 104621, 10, -4 }, { 112743, 10, -4 }, { 99081, 10, -4 }, { 93505, 10, -4 }, { 58856, 10, -4 }, { 50874, 10, -4 }, { 70089, 10, -4 }, { 66071, 10, -4 }, { 54848, 10, -4 }, { 81325, 10, -4 }, { 72598, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -20154, 10, -4 }, { 10154, 10, -4 }, { -9846, 10, -4 }, { -5188, 10, -4 }, { -1885, 10, -4 }, { 6795, 10, -4 }, { -929, 10, -3 }, { 4754, 10, -4 }, { -10154, 10, -4 }, { 10501, 10, -4 }, { 5362, 10, -4 }, { 5154, 10, -4 }, { -5054, 10, -4 }, { -4846, 10, -4 }, { -10192, 10, -4 }, { -5121, 10, -4 }, { -10087, 10, -4 }, { 10154, 10, -4 }, { -9846, 10, -4 }, { 5154, 10, -4 }, { -4846, 10, -4 }, { 20154, 10, -4 }, { -19846, 10, -4 }, { -6508, 10, -4 }, { 174, 10, -3 }, { 9295, 10, -4 }, { 12699, 10, -4 }, { -14648, 10, -4 }, { -12954, 10, -4 }, { 10922, 10, -4 }, { 4777, 10, -4 }, { 15291, 10, -4 }, { 15199, 10, -4 }, { 4301, 10, -4 }, { 11199, 10, -4 }, { -16392, 10, -4 }, { 1079, 10, -4 }, { -16287, 10, -4 }, { 16354, 10, -4 }, { -16046, 10, -4 }, { 20154, 10, -4 }, { 26354, 10, -4 }, { 20154, 10, -4 }, { -19846, 10, -4 }, { -26046, 10, -4 }, { -19846, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 16, 18, 19, 20 }, aid2 { 14, 18, 19, 17, 20, 21, 21 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 479, 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 3 }, { 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 0 }, { 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 4 }, { 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 '00000371E07A30000000000000000000000000000001600000003040 00000000000000810000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D262284B11A84302224C6118AA98780C0F00EA0000100001040004000020000 208000000000000000'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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin- 1-yl-prop-2-en-1-one" }, { 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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-(1-pyrrolid inyl)-2-propen-1-one" }, { 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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin- 1-ylprop-2-en-1-one" }, { 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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin- 1-ylprop-2-en-1-one" }, { 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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidin- 1-yl-prop-2-en-1-one" }, { 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 "3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-1-pyrrolidino -prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H23NO3/c1-22-17-12-15-7-5-14(11-16(15)13-18(17 )23-2)6-8-19(21)20-9-3-4-10-20/h6,8,11-13H,3-5,7,9-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZNPXNLZCTPYELV-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 { 29, 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 "313.16779360" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.4" }, { 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=C2C=C(CCC2=C1)C=CC(=O)N3CCCC3)OC" }, { 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=C2C=C(CCC2=C1)C=CC(=O)N3CCCC3)OC" }, { 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 { 388, 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 "313.16779360" } }, count { heavy-atom 23, 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 1, tautomers -1 } } }