PC-Compounds ::= { { id { id cid 6602742 }, 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 }, element { cl, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 51, 11, 13, 15, 18, 8, 45, 23, 24, 23, 9, 10, 32, 9, 11, 26, 27, 28, 16, 17, 29, 30, 31, 13, 14, 15, 19, 18, 21, 20, 33, 34, 35, 36, 37, 38, 23, 22, 39, 22, 40, 41, 42, 43, 44, 25, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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 8, above 4, top 9, bottom 11, below 26, parity any, 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 }, conformers { { x { { 44669, 10, -4 }, { 4001, 10, -3 }, { 58133, 10, -4 }, { 4001, 10, -3 }, { 78969, 10, -4 }, { 78969, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 58133, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 63969, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 6124, 10, -3 }, { 3135, 10, -3 }, { 73969, 10, -4 }, { 88969, 10, -4 }, { 93969, 10, -4 }, { 3135, 10, -3 }, { 16584, 10, -4 }, { 20569, 10, -4 }, { 1403, 10, -3 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 28059, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 67133, 10, -4 }, { 63166, 10, -4 }, { 55346, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 94795, 10, -4 }, { 87892, 10, -4 }, { 886, 10, -2 }, { 97069, 10, -4 }, { 99338, 10, -4 }, { 54669, 10, -4 } }, y { { 0, 10, 0 }, { 67666, 10, -4 }, { 39619, 10, -4 }, { 87666, 10, -4 }, { 39006, 10, -4 }, { 56326, 10, -4 }, { 97666, 10, -4 }, { 82666, 10, -4 }, { 87666, 10, -4 }, { 102666, 10, -4 }, { 72666, 10, -4 }, { 52666, 10, -4 }, { 57666, 10, -4 }, { 55714, 10, -4 }, { 42666, 10, -4 }, { 112666, 10, -4 }, { 97666, 10, -4 }, { 47666, 10, -4 }, { 52666, 10, -4 }, { 37666, 10, -4 }, { 65219, 10, -4 }, { 42666, 10, -4 }, { 47666, 10, -4 }, { 39006, 10, -4 }, { 30346, 10, -4 }, { 88866, 10, -4 }, { 88743, 10, -4 }, { 8184, 10, -3 }, { 96466, 10, -4 }, { 73743, 10, -4 }, { 6684, 10, -3 }, { 100766, 10, -4 }, { 112666, 10, -4 }, { 118866, 10, -4 }, { 112666, 10, -4 }, { 103036, 10, -4 }, { 94566, 10, -4 }, { 92297, 10, -4 }, { 55766, 10, -4 }, { 31466, 10, -4 }, { 63293, 10, -4 }, { 71112, 10, -4 }, { 67145, 10, -4 }, { 39566, 10, -4 }, { 93866, 10, -4 }, { 41126, 10, -4 }, { 45112, 10, -4 }, { 27246, 10, -4 }, { 24976, 10, -4 }, { 33446, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 12, 12, 12, 13, 14, 15, 19, 20 }, aid2 { 15, 18, 4, 13, 14, 15, 19, 18, 20, 22, 22 } } } } } }, charge 0, 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 { 403, 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 3 }, { 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 9 }, { 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 '00000371E07A38000400000000000000000000000001200000003000 0000000000004801F000001E00100800000C3CE19806320EC2C006408802A0D208020208002420 000888814E08C80F373684351E863960A7F0159BA987CAEEECEE80000008000800000000001000 100000000000000000'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 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-benzofuran-2-carboxylate;hyd rochloride" }, { 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 "4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-2-benzo furancarboxylic acid ethyl ester;hydrochloride" }, { 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 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate ;hydrochloride" }, { 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 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate ;hydrochloride" }, { 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 3-methyl-4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]-1-benzofuran-2-carboxylat e;hydrochloride" }, { 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 "4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-coumarili c acid ethyl ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H25NO5.ClH/c1-5-22-18(21)17-12(4)16-14(7-6-8-1 5(16)24-17)23-10-13(20)9-19-11(2)3;/h6-8,11,13,19-20H,5,9-10H2,1-4H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DTKFQUXZRDLHEG-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.1499506" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H26ClNO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.9" }, { 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(C2=C(O1)C=CC=C2OCC(CNC(C)C)O)C.Cl" }, { 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(C2=C(O1)C=CC=C2OCC(CNC(C)C)O)C.Cl" }, { 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 { 809, 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 "371.1499506" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }