PC-Compounds ::= { { id { id cid 41316076 }, 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 }, element { 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 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 12, 16, 22, 15, 51, 28, 33, 28, 7, 8, 9, 35, 10, 13, 36, 11, 37, 38, 12, 39, 40, 14, 15, 41, 42, 43, 44, 20, 21, 16, 18, 17, 19, 19, 25, 22, 28, 26, 23, 45, 24, 46, 29, 27, 47, 27, 48, 30, 49, 31, 50, 32, 52, 53, 54, 31, 55, 56, 57, 58, 59, 34, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 13, bottom 10, below 36, 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 }, conformers { { x { { 92095, 10, -4 }, { 49984, 10, -4 }, { 85426, 10, -4 }, { 35279, 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 }, { 69843, 10, -4 }, { 54842, 10, -4 }, { 44147, 10, -4 }, { 64843, 10, -4 }, { 49842, 10, -4 }, { 85866, 10, -4 }, { 67945, 10, -4 }, { 54842, 10, -4 }, { 45274, 10, -4 }, { 34147, 10, -4 }, { 85946, 10, -4 }, { 76926, 10, -4 }, { 49841, 10, -4 }, { 29994, 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 }, { 76043, 10, -4 }, { 51743, 10, -4 }, { 67942, 10, -4 }, { 43642, 10, -4 }, { 91199, 10, -4 }, { 6254, 10, -3 }, { 90796, 10, -4 }, { 34147, 10, -4 }, { 27947, 10, -4 }, { 34147, 10, -4 }, { 91328, 10, -4 }, { 76902, 10, -4 }, { 44472, 10, -4 }, { 4674, 10, -3 }, { 5521, 10, -3 }, { 35747, 10, -4 }, { 28716, 10, -4 }, { 19794, 10, -4 }, { 13803, 10, -4 }, { 20206, 10, -4 } }, y { { -24192, 10, -4 }, { 22445, 10, -4 }, { 4398, 10, -4 }, { -2803, 10, -4 }, { -12466, 10, -4 }, { -8871, 10, -4 }, { -545, 10, -3 }, { -18268, 10, -4 }, { -7134, 10, -4 }, { 4398, 10, -4 }, { -25928, 10, -4 }, { -14795, 10, -4 }, { -14111, 10, -4 }, { 9398, 10, -4 }, { 9398, 10, -4 }, { 19398, 10, -4 }, { 19398, 10, -4 }, { 635, 10, -3 }, { 24398, 10, -4 }, { -22772, 10, -4 }, { -14108, 10, -4 }, { 14398, 10, -4 }, { -31432, 10, -4 }, { -22769, 10, -4 }, { 24466, 10, -4 }, { 34813, 10, -4 }, { -3143, 10, -3 }, { -2471, 10, -4 }, { 14398, 10, -4 }, { 34882, 10, -4 }, { 4009, 10, -3 }, { -4009, 10, -3 }, { 5688, 10, -4 }, { 5356, 10, -4 }, { 977, 10, -4 }, { -1465, 10, -4 }, { -15168, 10, -4 }, { -23017, 10, -4 }, { -4034, 10, -4 }, { -1308, 10, -4 }, { -29028, 10, -4 }, { -31754, 10, -4 }, { -17895, 10, -4 }, { -10045, 10, -4 }, { -22772, 10, -4 }, { -8739, 10, -4 }, { -36801, 10, -4 }, { -22768, 10, -4 }, { 21304, 10, -4 }, { 3785, 10, -3 }, { 7498, 10, -4 }, { 20598, 10, -4 }, { 14398, 10, -4 }, { 8198, 10, -4 }, { 37961, 10, -4 }, { 4629, 10, -3 }, { -3699, 10, -3 }, { -45459, 10, -4 }, { -43191, 10, -4 }, { 8, 10, -1 }, { 11754, 10, -4 }, { 11553, 10, -4 }, { 515, 10, -3 }, { -841, 10, -4 } }, 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, 7, 10, 10, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 23, 24, 25, 26, 30 }, aid2 { 16, 22, 6, 14, 15, 20, 21, 16, 18, 17, 19, 19, 25, 22, 26, 23, 24, 27, 27, 30, 31, 31 } } } } } }, 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 { 688, 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 5 }, { 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 6 }, { 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 000888810C0CC80E27368EB51B877968E7F01198B987FFFDFFDEC1000300001800008200060000 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-2-methyl-4-[(S)-morpholin-4-ium-4-yl(p-tolyl)methyl]benzo[g]benzofu ran-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-2-methyl-4-[(S)-(4-methylphenyl)-(4-morpholin-4- iumyl)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-2-methyl-4-[(S)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl] benzo[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-2-methyl-4-[(S)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl]benzo[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 2-methyl-4-[(S)-(4-methylphenyl)-morpholin-4-ium-4-yl-methyl]-5-oxidanyl-benz o[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-2-methyl-4-[(S)-morpholin-4-ium-4-yl(p-tolyl)met hyl]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/C28H29NO5/c1-4-33-28(31)22-18(3)34-27-21-8-6-5-7- 20(21)26(30)24(23(22)27)25(29-13-15-32-16-14-29)19-11-9-17(2)10-12-19/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 "IJYZTZLQIZHYNB-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 { 54, 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 "460.21239806" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H30NO5+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "460.5" }, { 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)C)[N H+]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) C)[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 { 733, 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 "460.21239806" } }, count { heavy-atom 34, 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 } } }