PC-Compounds ::= { { id { id cid 42427882 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, 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, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 13, 17, 23, 16, 52, 28, 33, 29, 34, 28, 8, 9, 10, 36, 11, 14, 37, 12, 38, 39, 13, 40, 41, 15, 16, 42, 43, 44, 45, 21, 22, 17, 19, 18, 20, 20, 24, 23, 28, 27, 25, 46, 26, 47, 30, 31, 48, 29, 49, 29, 50, 32, 51, 53, 54, 55, 32, 56, 57, 35, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 92095, 10, -4 }, { 49984, 10, -4 }, { 85426, 10, -4 }, { 35279, 10, -4 }, { 49843, 10, -4 }, { 45606, 10, -4 }, { 79239, 10, -4 }, { 69843, 10, -4 }, { 75819, 10, -4 }, { 89088, 10, -4 }, { 68106, 10, -4 }, { 82247, 10, -4 }, { 95515, 10, -4 }, { 64843, 10, -4 }, { 59446, 10, -4 }, { 76766, 10, -4 }, { 59446, 10, -4 }, { 76766, 10, -4 }, { 49984, 10, -4 }, { 68106, 10, -4 }, { 69844, 10, -4 }, { 54842, 10, -4 }, { 44147, 10, -4 }, { 85866, 10, -4 }, { 64844, 10, -4 }, { 49842, 10, -4 }, { 67945, 10, -4 }, { 45274, 10, -4 }, { 54843, 10, -4 }, { 34147, 10, -4 }, { 85946, 10, -4 }, { 76926, 10, -4 }, { 29994, 10, -4 }, { 54844, 10, -4 }, { 2, 10, 0 }, { 77503, 10, -4 }, { 74593, 10, -4 }, { 7045, 10, -3 }, { 71834, 10, -4 }, { 94457, 10, -4 }, { 86967, 10, -4 }, { 76878, 10, -4 }, { 84368, 10, -4 }, { 100885, 10, -4 }, { 99501, 10, -4 }, { 76044, 10, -4 }, { 51742, 10, -4 }, { 91199, 10, -4 }, { 67944, 10, -4 }, { 43642, 10, -4 }, { 6254, 10, -3 }, { 90796, 10, -4 }, { 34147, 10, -4 }, { 27947, 10, -4 }, { 34147, 10, -4 }, { 91328, 10, -4 }, { 76902, 10, -4 }, { 35747, 10, -4 }, { 28716, 10, -4 }, { 49475, 10, -4 }, { 57944, 10, -4 }, { 60213, 10, -4 }, { 19794, 10, -4 }, { 13803, 10, -4 }, { 20206, 10, -4 } }, y { { -19861, 10, -4 }, { 26776, 10, -4 }, { 8728, 10, -4 }, { 1528, 10, -4 }, { -35761, 10, -4 }, { -8135, 10, -4 }, { -454, 10, -3 }, { -1119, 10, -4 }, { -13937, 10, -4 }, { -2803, 10, -4 }, { 8728, 10, -4 }, { -21597, 10, -4 }, { -10464, 10, -4 }, { -978, 10, -3 }, { 13728, 10, -4 }, { 13728, 10, -4 }, { 23728, 10, -4 }, { 23728, 10, -4 }, { 10681, 10, -4 }, { 28728, 10, -4 }, { -1844, 10, -3 }, { -9779, 10, -4 }, { 18728, 10, -4 }, { 28797, 10, -4 }, { -271, 10, -2 }, { -1844, 10, -3 }, { 39144, 10, -4 }, { 186, 10, -3 }, { -271, 10, -2 }, { 18728, 10, -4 }, { 39213, 10, -4 }, { 44421, 10, -4 }, { 10018, 10, -4 }, { -44421, 10, -4 }, { 9687, 10, -4 }, { 5308, 10, -4 }, { 2866, 10, -4 }, { -10837, 10, -4 }, { -18686, 10, -4 }, { 297, 10, -4 }, { 3023, 10, -4 }, { -24697, 10, -4 }, { -27423, 10, -4 }, { -13564, 10, -4 }, { -5714, 10, -4 }, { -1844, 10, -3 }, { -4409, 10, -4 }, { 25635, 10, -4 }, { -3247, 10, -3 }, { -1844, 10, -3 }, { 42181, 10, -4 }, { 11828, 10, -4 }, { 24928, 10, -4 }, { 18728, 10, -4 }, { 12528, 10, -4 }, { 42292, 10, -4 }, { 50621, 10, -4 }, { 12331, 10, -4 }, { 16085, 10, -4 }, { -47521, 10, -4 }, { -4979, 10, -3 }, { -41321, 10, -4 }, { 15883, 10, -4 }, { 9481, 10, -4 }, { 349, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 11, 11, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 22, 24, 25, 26, 27, 31 }, aid2 { 17, 23, 7, 15, 16, 21, 22, 17, 19, 18, 20, 20, 24, 23, 27, 25, 26, 31, 29, 29, 32, 32 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 706, 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 6 }, { 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 2 }, { 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 7 }, { 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 '00000371E07A38000000000000000000000000000001200000003C60 C1000000000048C1F400001E00100800000C2CE19806320EC3C006408802A0D208008208002420 000888810E0CC80E27368EB51B877968E7F01198B987FFFDFFDEE100030000180000C200060000 300000000000000000'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 "ethyl 5-hydroxy-4-[(S)-(4-methoxyphenyl)-morpholin-4-ium-4-yl-methyl]-2-methyl-benz o[g]benzofuran-3-carboxylate" }, { 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 "5-hydroxy-4-[(S)-(4-methoxyphenyl)-(4-morpholin-4-iumyl)me thyl]-2-methyl-3-benzo[g]benzofurancarboxylic acid ethyl ester" }, { 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 "ethyl 5-hydroxy-4-[(S)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methy lbenzo[g][1]benzofuran-3-carboxylate" }, { 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 "ethyl 5-hydroxy-4-[(S)-(4-methoxyphenyl)-morpholin-4-ium-4-ylmethyl]-2-methylbenzo[ g][1]benzofuran-3-carboxylate" }, { 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 "ethyl 4-[(S)-(4-methoxyphenyl)-morpholin-4-ium-4-yl-methyl]-2-methyl-5-oxidanyl-ben zo[g][1]benzofuran-3-carboxylate" }, { 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 "5-hydroxy-4-[(S)-(4-methoxyphenyl)-morpholin-4-ium-4-yl-me thyl]-2-methyl-benzo[g]benzofuran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H29NO6/c1-4-34-28(31)22-17(2)35-27-21-8-6-5-7- 20(21)26(30)24(23(22)27)25(29-13-15-33-16-14-29)18-9-11-19(32-3)12-10-18/h5-12 ,25,30H,4,13-16H2,1-3H3/p+1/t25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SCFGEGUTUOYCPH-VWLOTQADSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.20731268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H30NO6+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "476.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)C(C4=CC=C(C=C4)OC)[ NH+]5CCOCC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)[C@H](C4=CC=C(C=C4) OC)[NH+]5CCOCC5)C" }, { 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 { 826, 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 "476.20731268" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }