PC-Compounds ::= { { id { id cid 41072702 }, 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, 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, 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, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 25, 18, 22, 15, 17, 49, 26, 31, 26, 8, 10, 13, 33, 9, 34, 35, 11, 15, 36, 12, 37, 38, 12, 39, 40, 41, 42, 14, 43, 44, 16, 17, 18, 20, 19, 21, 21, 23, 22, 26, 24, 27, 28, 45, 29, 46, 30, 47, 48, 50, 51, 52, 29, 53, 54, 55, 56, 57, 32, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, double, 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, single, single, double, double, 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 9, above 8, top 11, bottom 15, below 36, 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 { { 102566, 10, -4 }, { 45783, 10, -4 }, { 87566, 10, -4 }, { 81226, 10, -4 }, { 32892, 10, -4 }, { 49355, 10, -4 }, { 72566, 10, -4 }, { 77566, 10, -4 }, { 87566, 10, -4 }, { 77566, 10, -4 }, { 92566, 10, -4 }, { 87566, 10, -4 }, { 63906, 10, -4 }, { 63906, 10, -4 }, { 92566, 10, -4 }, { 55246, 10, -4 }, { 72566, 10, -4 }, { 55246, 10, -4 }, { 72566, 10, -4 }, { 45783, 10, -4 }, { 63906, 10, -4 }, { 39947, 10, -4 }, { 81666, 10, -4 }, { 63745, 10, -4 }, { 107566, 10, -4 }, { 42677, 10, -4 }, { 29947, 10, -4 }, { 81746, 10, -4 }, { 72726, 10, -4 }, { 117566, 10, -4 }, { 29785, 10, -4 }, { 2, 10, 0 }, { 63906, 10, -4 }, { 7174, 10, -3 }, { 78643, 10, -4 }, { 93766, 10, -4 }, { 78643, 10, -4 }, { 7174, 10, -3 }, { 97316, 10, -4 }, { 97316, 10, -4 }, { 93392, 10, -4 }, { 86489, 10, -4 }, { 578, 10, -2 }, { 61785, 10, -4 }, { 86999, 10, -4 }, { 5834, 10, -3 }, { 10174, 10, -3 }, { 108643, 10, -4 }, { 86596, 10, -4 }, { 29947, 10, -4 }, { 23747, 10, -4 }, { 29947, 10, -4 }, { 87128, 10, -4 }, { 72702, 10, -4 }, { 117566, 10, -4 }, { 123766, 10, -4 }, { 117566, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { -29676, 10, -4 }, { 20691, 10, -4 }, { -38337, 10, -4 }, { 2644, 10, -4 }, { -6971, 10, -4 }, { -12352, 10, -4 }, { -12356, 10, -4 }, { -21016, 10, -4 }, { -21016, 10, -4 }, { -3696, 10, -4 }, { -12356, 10, -4 }, { -3696, 10, -4 }, { -7356, 10, -4 }, { 2644, 10, -4 }, { -29676, 10, -4 }, { 7644, 10, -4 }, { 7644, 10, -4 }, { 17644, 10, -4 }, { 17644, 10, -4 }, { 4597, 10, -4 }, { 22644, 10, -4 }, { 12644, 10, -4 }, { 22713, 10, -4 }, { 33059, 10, -4 }, { -38337, 10, -4 }, { -4908, 10, -4 }, { 12644, 10, -4 }, { 33128, 10, -4 }, { 38337, 10, -4 }, { -38337, 10, -4 }, { -16476, 10, -4 }, { -18538, 10, -4 }, { -17356, 10, -4 }, { -23137, 10, -4 }, { -27122, 10, -4 }, { -21016, 10, -4 }, { 241, 10, -3 }, { -1575, 10, -4 }, { -16341, 10, -4 }, { -8371, 10, -4 }, { -1575, 10, -4 }, { 241, 10, -3 }, { -6279, 10, -4 }, { -13182, 10, -4 }, { 19551, 10, -4 }, { 36097, 10, -4 }, { -40457, 10, -4 }, { -44442, 10, -4 }, { 5744, 10, -4 }, { 18844, 10, -4 }, { 12644, 10, -4 }, { 6444, 10, -4 }, { 36208, 10, -4 }, { 44537, 10, -4 }, { -44537, 10, -4 }, { -38337, 10, -4 }, { -32137, 10, -4 }, { -22672, 10, -4 }, { -17349, 10, -4 }, { -12471, 10, -4 }, { -19817, 10, -4 }, { -24605, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 14, 14, 16, 16, 17, 18, 19, 19, 20, 21, 23, 24, 28 }, aid2 { 18, 22, 15, 16, 17, 18, 20, 19, 21, 21, 23, 22, 24, 28, 29, 29 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 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 8 }, { 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 80000000000048C1F400001E00100800000D04E19806320EC3C006408802A0D208008208002420 000888810C0CC80C273E8EB51B867968E7F01188B987FFFDFECEC1000300001800008200060000 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 (3R)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]p iperidin-1-ium-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 "(3R)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-4-benzo[g]ben zofuranyl)methyl]-3-piperidin-1-iumcarboxylic 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 (3R)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl )methyl]piperidin-1-ium-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 (3R)-1-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl ]piperidin-1-ium-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 (3R)-1-[(3-ethoxycarbonyl-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-4-yl)meth yl]piperidin-1-ium-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 "(3R)-1-[(3-carbethoxy-5-hydroxy-2-methyl-benzo[g]benzofura n-4-yl)methyl]piperidin-1-ium-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/C25H29NO6/c1-4-30-24(28)16-9-8-12-26(13-16)14-19- 21-20(25(29)31-5-2)15(3)32-23(21)18-11-7-6-10-17(18)22(19)27/h6-7,10-11,16,27H ,4-5,8-9,12-14H2,1-3H3/p+1/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BCXVAXZHAOLUNV-MRXNPFEDSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "440.20731268" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30NO6+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { 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)C1CCC[NH+](C1)CC2=C(C3=CC=CC=C3C4=C2C(=C(O4)C)C(=O )OCC)O" }, { 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)[C@@H]1CCC[NH+](C1)CC2=C(C3=CC=CC=C3C4=C2C(=C(O4)C )C(=O)OCC)O" }, { 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 { 904, 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 "440.20731268" } }, count { heavy-atom 32, 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 } } }