PC-Compounds ::= { { id { id cid 1523396 }, 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 }, element { o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 22, 16, 50, 21, 53, 25, 29, 25, 8, 9, 12, 10, 11, 14, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 16, 21, 41, 42, 17, 20, 18, 19, 19, 23, 24, 22, 25, 43, 44, 26, 27, 45, 28, 46, 47, 48, 49, 28, 51, 52, 30, 54, 55, 56, 57, 58 }, order { single, single, 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, single, single, single, double, 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 } }, 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 }, conformers { { x { { 45783, 10, -4 }, { 81226, 10, -4 }, { 107207, 10, -4 }, { 32892, 10, -4 }, { 49355, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 81226, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 81226, 10, -4 }, { 63906, 10, -4 }, { 63906, 10, -4 }, { 98547, 10, -4 }, { 55246, 10, -4 }, { 72566, 10, -4 }, { 55246, 10, -4 }, { 72566, 10, -4 }, { 63906, 10, -4 }, { 45783, 10, -4 }, { 98547, 10, -4 }, { 39947, 10, -4 }, { 81666, 10, -4 }, { 63745, 10, -4 }, { 42677, 10, -4 }, { 29947, 10, -4 }, { 81746, 10, -4 }, { 72726, 10, -4 }, { 29785, 10, -4 }, { 2, 10, 0 }, { 85212, 10, -4 }, { 77241, 10, -4 }, { 6646, 10, -3 }, { 70446, 10, -4 }, { 95992, 10, -4 }, { 92007, 10, -4 }, { 77241, 10, -4 }, { 85212, 10, -4 }, { 578, 10, -2 }, { 61785, 10, -4 }, { 104653, 10, -4 }, { 100667, 10, -4 }, { 92441, 10, -4 }, { 96426, 10, -4 }, { 86999, 10, -4 }, { 5834, 10, -3 }, { 29947, 10, -4 }, { 23747, 10, -4 }, { 29947, 10, -4 }, { 86596, 10, -4 }, { 87128, 10, -4 }, { 72702, 10, -4 }, { 107207, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { 25801, 10, -4 }, { 7754, 10, -4 }, { -37246, 10, -4 }, { -1861, 10, -4 }, { -7242, 10, -4 }, { -7246, 10, -4 }, { -17246, 10, -4 }, { -2246, 10, -4 }, { -17246, 10, -4 }, { -7246, 10, -4 }, { -22246, 10, -4 }, { -2246, 10, -4 }, { 7754, 10, -4 }, { -22246, 10, -4 }, { 12754, 10, -4 }, { 12754, 10, -4 }, { 22754, 10, -4 }, { 22754, 10, -4 }, { 27754, 10, -4 }, { 9706, 10, -4 }, { -32246, 10, -4 }, { 17754, 10, -4 }, { 27822, 10, -4 }, { 38169, 10, -4 }, { 201, 10, -4 }, { 17754, 10, -4 }, { 38238, 10, -4 }, { 43446, 10, -4 }, { -11366, 10, -4 }, { -13428, 10, -4 }, { 2503, 10, -4 }, { 2503, 10, -4 }, { -1617, 10, -3 }, { -23072, 10, -4 }, { -8323, 10, -4 }, { -142, 10, -3 }, { -26996, 10, -4 }, { -26996, 10, -4 }, { -117, 10, -3 }, { -8072, 10, -4 }, { -23323, 10, -4 }, { -1642, 10, -3 }, { -3117, 10, -3 }, { -38072, 10, -4 }, { 2466, 10, -3 }, { 41207, 10, -4 }, { 23954, 10, -4 }, { 17754, 10, -4 }, { 11554, 10, -4 }, { 10854, 10, -4 }, { 41317, 10, -4 }, { 49646, 10, -4 }, { -43446, 10, -4 }, { -17563, 10, -4 }, { -1224, 10, -3 }, { -7362, 10, -4 }, { -14707, 10, -4 }, { -19495, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 13, 13, 15, 15, 16, 17, 18, 18, 19, 20, 23, 24, 27 }, aid2 { 17, 22, 15, 16, 17, 20, 18, 19, 19, 23, 24, 22, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 582, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000001200000003C60 80000000000048C1F400001E00000800000C04E19806320EC30006408802A0D208008208002420 000888010C0CC80E77368EB51B967968E7E01198B987FFFDFECEC1000300001800008200060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-benzo[g]benzo furan-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-2-m ethyl-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 "2021.10.14" }, value sval "ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methylbenzo[g][1]ben zofuran-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 5-hydroxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methylbenzo[g][1]ben zofuran-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-methyl-5-oxidanyl-benzo[g][1]b enzofuran-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-hydroxy-4-[[4-(2-hydroxyethyl)piperazino]methyl]-2-methy l-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 "2021.10.14" }, value sval "InChI=1S/C23H28N2O5/c1-3-29-23(28)19-15(2)30-22-17-7-5-4-6 -16(17)21(27)18(20(19)22)14-25-10-8-24(9-11-25)12-13-26/h4-7,26-27H,3,8-14H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BWBOHXRTCMDHDI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.19982200" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)CCO)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)CN4CCN(CC4)CCO)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 864, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.19982200" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }