PC-Compounds ::= { { id { id cid 46863691 }, 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 }, element { cl, cl, o, o, o, o, n, n, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 } } }, bonds { aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 20, 17, 47, 24, 29, 24, 9, 10, 13, 11, 12, 16, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 14, 40, 41, 15, 17, 18, 19, 42, 43, 44, 21, 22, 20, 24, 23, 22, 45, 46, 25, 26, 27, 48, 28, 49, 30, 50, 30, 51, 31, 52, 53, 54, 55, 56, 57 }, 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, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 47586, 10, -4 }, { 47586, 10, -4 }, { 58133, 10, -4 }, { 2269, 10, -3 }, { 71024, 10, -4 }, { 54561, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 58133, 10, -4 }, { 63969, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 73969, 10, -4 }, { 6124, 10, -3 }, { 78969, 10, -4 }, { 78969, 10, -4 }, { 88969, 10, -4 }, { 88969, 10, -4 }, { 74131, 10, -4 }, { 93969, 10, -4 }, { 83916, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 25981, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 75869, 10, -4 }, { 75869, 10, -4 }, { 92069, 10, -4 }, { 92069, 10, -4 }, { 73926, 10, -4 }, { 67993, 10, -4 }, { 100169, 10, -4 }, { 85195, 10, -4 }, { 89983, 10, -4 }, { 82638, 10, -4 } }, y { { 24982, 10, -4 }, { 0, 10, 0 }, { 58116, 10, -4 }, { 76163, 10, -4 }, { 85778, 10, -4 }, { 91158, 10, -4 }, { 91163, 10, -4 }, { 101163, 10, -4 }, { 101163, 10, -4 }, { 86163, 10, -4 }, { 106163, 10, -4 }, { 91163, 10, -4 }, { 86163, 10, -4 }, { 76163, 10, -4 }, { 71163, 10, -4 }, { 106163, 10, -4 }, { 71163, 10, -4 }, { 61163, 10, -4 }, { 7421, 10, -3 }, { 66163, 10, -4 }, { 61163, 10, -4 }, { 56163, 10, -4 }, { 66163, 10, -4 }, { 83715, 10, -4 }, { 74823, 10, -4 }, { 57503, 10, -4 }, { 74823, 10, -4 }, { 57503, 10, -4 }, { 95283, 10, -4 }, { 66163, 10, -4 }, { 97345, 10, -4 }, { 100086, 10, -4 }, { 106989, 10, -4 }, { 81413, 10, -4 }, { 81413, 10, -4 }, { 110912, 10, -4 }, { 110912, 10, -4 }, { 9224, 10, -3 }, { 85337, 10, -4 }, { 85086, 10, -4 }, { 91989, 10, -4 }, { 111532, 10, -4 }, { 109263, 10, -4 }, { 100794, 10, -4 }, { 58063, 10, -4 }, { 49963, 10, -4 }, { 73063, 10, -4 }, { 80193, 10, -4 }, { 52133, 10, -4 }, { 80193, 10, -4 }, { 52133, 10, -4 }, { 10148, 10, -3 }, { 96156, 10, -4 }, { 66163, 10, -4 }, { 91278, 10, -4 }, { 98624, 10, -4 }, { 103412, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 15, 15, 17, 18, 19, 21, 23, 23, 25, 26, 27, 28 }, aid2 { 18, 20, 15, 17, 18, 19, 21, 22, 20, 22, 25, 26, 27, 28, 30, 30 } } } } } }, charge -2, 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 { 545, 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 8 }, { 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 '00000371E07B38000600000000000000000000000001200000003C60 8000000000004801F400001E00000800000C04E19806320EC30006408802A0D208008208002420 000888010E0CC80C67368EB51B967968E7E01188B987FFFDFECE81000100001800000200020000 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-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-benzofuran-3-carboxylat e;dichloride" }, { 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-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-3-be nzofurancarboxylic acid ethyl ester;dichloride" }, { 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-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxyl ate;dichloride" }, { 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-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxyl ate;dichloride" }, { 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-[(4-methylpiperazin-1-yl)methyl]-5-oxidanyl-2-phenyl-1-benzofuran-3-carboxy late;dichloride" }, { 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-[(4-methylpiperazino)methyl]-2-phenyl-benzofur an-3-carboxylic acid ethyl ester;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O4.2ClH/c1-3-28-23(27)21-20-17(15-25-13-1 1-24(2)12-14-25)18(26)9-10-19(20)29-22(21)16-7-5-4-6-8-16;;/h4-10,26H,3,11-15H 2,1-2H3;2*1H/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YCCSHOQUMOVUHT-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.1269627" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26Cl2N2O4-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.4" }, { 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(C=C2)O)CN3CCN(CC3)C)C4=CC=CC=C4.[C l-].[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(OC2=C1C(=C(C=C2)O)CN3CCN(CC3)C)C4=CC=CC=C4.[C l-].[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 { 662, 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 "464.1269627" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }