PC-Compounds ::= { { id { id cid 40430695 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 21, 14, 49, 27, 32, 27, 6, 7, 8, 11, 12, 34, 9, 35, 36, 10, 37, 38, 10, 39, 40, 41, 42, 13, 14, 19, 20, 15, 18, 16, 17, 17, 22, 23, 21, 27, 24, 43, 25, 44, 28, 29, 45, 30, 46, 26, 47, 26, 48, 31, 50, 51, 52, 30, 53, 54, 55, 56, 57, 33, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 11, bottom 12, below 34, parity clockwise, 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 }, conformers { { x { { 49355, 10, -4 }, { 84798, 10, -4 }, { 36464, 10, -4 }, { 43142, 10, -4 }, { 62477, 10, -4 }, { 67478, 10, -4 }, { 52532, 10, -4 }, { 66545, 10, -4 }, { 50453, 10, -4 }, { 59114, 10, -4 }, { 67478, 10, -4 }, { 76138, 10, -4 }, { 58817, 10, -4 }, { 76138, 10, -4 }, { 58817, 10, -4 }, { 76138, 10, -4 }, { 67478, 10, -4 }, { 49355, 10, -4 }, { 84798, 10, -4 }, { 76138, 10, -4 }, { 43519, 10, -4 }, { 85238, 10, -4 }, { 67317, 10, -4 }, { 93458, 10, -4 }, { 84798, 10, -4 }, { 93458, 10, -4 }, { 46249, 10, -4 }, { 33519, 10, -4 }, { 85318, 10, -4 }, { 76297, 10, -4 }, { 102119, 10, -4 }, { 29785, 10, -4 }, { 2, 10, 0 }, { 61489, 10, -4 }, { 52532, 10, -4 }, { 46366, 10, -4 }, { 7019, 10, -3 }, { 71915, 10, -4 }, { 44556, 10, -4 }, { 47931, 10, -4 }, { 55469, 10, -4 }, { 63721, 10, -4 }, { 84798, 10, -4 }, { 70768, 10, -4 }, { 90571, 10, -4 }, { 61912, 10, -4 }, { 98828, 10, -4 }, { 84798, 10, -4 }, { 90168, 10, -4 }, { 33519, 10, -4 }, { 27319, 10, -4 }, { 33519, 10, -4 }, { 907, 10, -2 }, { 76274, 10, -4 }, { 99019, 10, -4 }, { 107488, 10, -4 }, { 105219, 10, -4 }, { 35049, 10, -4 }, { 27472, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { 17444, 10, -4 }, { -603, 10, -4 }, { -10218, 10, -4 }, { -1766, 10, -3 }, { -19263, 10, -4 }, { -10603, 10, -4 }, { -20308, 10, -4 }, { -28399, 10, -4 }, { -30089, 10, -4 }, { -3509, 10, -3 }, { -603, 10, -4 }, { -15603, 10, -4 }, { 4397, 10, -4 }, { 4397, 10, -4 }, { 14397, 10, -4 }, { 14397, 10, -4 }, { 19397, 10, -4 }, { 135, 10, -3 }, { -10603, 10, -4 }, { -25603, 10, -4 }, { 9397, 10, -4 }, { 19466, 10, -4 }, { 29812, 10, -4 }, { -15603, 10, -4 }, { -30603, 10, -4 }, { -25603, 10, -4 }, { -8155, 10, -4 }, { 9397, 10, -4 }, { 29882, 10, -4 }, { 3509, 10, -3 }, { -30603, 10, -4 }, { -2775, 10, -4 }, { -4837, 10, -4 }, { -8998, 10, -4 }, { -14108, 10, -4 }, { -19659, 10, -4 }, { -33414, 10, -4 }, { -25298, 10, -4 }, { -28173, 10, -4 }, { -35753, 10, -4 }, { -40106, 10, -4 }, { -39238, 10, -4 }, { -4403, 10, -4 }, { -28703, 10, -4 }, { 16304, 10, -4 }, { 3285, 10, -3 }, { -12503, 10, -4 }, { -36803, 10, -4 }, { 2497, 10, -4 }, { 15597, 10, -4 }, { 9397, 10, -4 }, { 3197, 10, -4 }, { 32961, 10, -4 }, { 4129, 10, -3 }, { -35972, 10, -4 }, { -33703, 10, -4 }, { -25234, 10, -4 }, { 502, 10, -4 }, { 2978, 10, -4 }, { 123, 10, -3 }, { -6115, 10, -4 }, { -10903, 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 { 1, 1, 6, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 20, 22, 23, 24, 25, 29 }, aid2 { 15, 21, 5, 13, 14, 19, 20, 15, 18, 16, 17, 17, 22, 23, 21, 24, 25, 29, 30, 26, 26, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 671, 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 1 }, { 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 '00000371E07A38000000000000000000000000000001624000003060 C0000000000048C1F400001E00000800000C2CE19806320EC30006408802A0D208008208002420 000888010C0CC80C27368EB51B867968E7E01188B987FFFDFFDEC1000300001800008200060000 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-[(R)-p-tolyl(pyrrolidin-1-yl)methyl]benzo[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-2-methyl-4-[(R)-(4-methylphenyl)-(1-pyrrolidinyl )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-[(R)-(4-methylphenyl)-pyrrolidin-1-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-[(R)-(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]b enzofuran-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-[(R)-(4-methylphenyl)-pyrrolidin-1-yl-methyl]-5-oxidanyl-benzo[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-[(R)-p-tolyl(pyrrolidino)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/C28H29NO4/c1-4-32-28(31)22-18(3)33-27-21-10-6-5-9 -20(21)26(30)24(23(22)27)25(29-15-7-8-16-29)19-13-11-17(2)12-14-19/h5-6,9-14,2 5,30H,4,7-8,15-16H2,1-3H3/t25-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MFGPNBZKRBMEIK-RUZDIDTESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 62, 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 "443.20965841" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { 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)N5 CCCC5)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)N5CCCC5)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 { 629, 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 "443.20965841" } }, count { heavy-atom 33, 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 } } }