PC-Compounds ::= { { id { id cid 1047727 }, 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 }, element { o, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 22, 17, 48, 21, 29, 21, 25, 30, 25, 9, 10, 11, 12, 13, 21, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 15, 17, 16, 20, 18, 19, 19, 23, 24, 22, 25, 26, 27, 43, 28, 44, 45, 46, 47, 28, 49, 50, 31, 51, 52, 32, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 58, 59, 60 }, conformers { { x { { 45783, 10, -4 }, { 81226, 10, -4 }, { 98547, 10, -4 }, { 107207, 10, -4 }, { 32892, 10, -4 }, { 49355, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 72566, 10, -4 }, { 81226, 10, -4 }, { 63906, 10, -4 }, { 81226, 10, -4 }, { 89887, 10, -4 }, { 63906, 10, -4 }, { 55246, 10, -4 }, { 55246, 10, -4 }, { 72566, 10, -4 }, { 63906, 10, -4 }, { 72566, 10, -4 }, { 45783, 10, -4 }, { 98547, 10, -4 }, { 39947, 10, -4 }, { 63745, 10, -4 }, { 81666, 10, -4 }, { 42677, 10, -4 }, { 29947, 10, -4 }, { 72726, 10, -4 }, { 81746, 10, -4 }, { 107207, 10, -4 }, { 29785, 10, -4 }, { 107207, 10, -4 }, { 2, 10, 0 }, { 6646, 10, -3 }, { 70446, 10, -4 }, { 85212, 10, -4 }, { 77241, 10, -4 }, { 578, 10, -2 }, { 61785, 10, -4 }, { 77241, 10, -4 }, { 85212, 10, -4 }, { 95992, 10, -4 }, { 92007, 10, -4 }, { 5834, 10, -3 }, { 86999, 10, -4 }, { 29947, 10, -4 }, { 23747, 10, -4 }, { 29947, 10, -4 }, { 86596, 10, -4 }, { 72702, 10, -4 }, { 87128, 10, -4 }, { 113313, 10, -4 }, { 109328, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 101007, 10, -4 }, { 107207, 10, -4 }, { 113407, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { 27701, 10, -4 }, { 9654, 10, -4 }, { -30346, 10, -4 }, { -15346, 10, -4 }, { 39, 10, -4 }, { -5342, 10, -4 }, { -5346, 10, -4 }, { -15346, 10, -4 }, { -15346, 10, -4 }, { -346, 10, -4 }, { -346, 10, -4 }, { -20346, 10, -4 }, { -5346, 10, -4 }, { 9654, 10, -4 }, { 14654, 10, -4 }, { 24654, 10, -4 }, { 14654, 10, -4 }, { 29654, 10, -4 }, { 24654, 10, -4 }, { 11606, 10, -4 }, { -20346, 10, -4 }, { 19654, 10, -4 }, { 40069, 10, -4 }, { 29722, 10, -4 }, { 2101, 10, -4 }, { 19654, 10, -4 }, { 45346, 10, -4 }, { 40138, 10, -4 }, { -35346, 10, -4 }, { -9466, 10, -4 }, { -45346, 10, -4 }, { -11528, 10, -4 }, { -1427, 10, -3 }, { -21172, 10, -4 }, { 4403, 10, -4 }, { 4403, 10, -4 }, { 73, 10, -3 }, { -6172, 10, -4 }, { -25096, 10, -4 }, { -25096, 10, -4 }, { -6423, 10, -4 }, { 48, 10, -3 }, { 43106, 10, -4 }, { 2656, 10, -3 }, { 25854, 10, -4 }, { 19654, 10, -4 }, { 13454, 10, -4 }, { 12754, 10, -4 }, { 51546, 10, -4 }, { 43217, 10, -4 }, { -36423, 10, -4 }, { -2952, 10, -3 }, { -15663, 10, -4 }, { -1034, 10, -3 }, { -45346, 10, -4 }, { -51546, 10, -4 }, { -45346, 10, -4 }, { -5462, 10, -4 }, { -12807, 10, -4 }, { -17595, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 23, 24, 27 }, aid2 { 16, 22, 15, 17, 16, 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 { 667, 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 1 }, { 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 80000000000048C1F400001E00000800000C04E19806320EC30006408802A0D218008208002420 000888010C0CC80C67368EB51B9E7968E7E61188B987FFFDFECEC1000300001800008200060000 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 4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-benzo[g]benzofuran-4-yl)methyl]pipera zine-1-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 "4-[(3-ethoxycarbonyl-5-hydroxy-2-methyl-4-benzo[g]benzofur anyl)methyl]-1-piperazinecarboxylic 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 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]pipe razine-1-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 4-[(3-ethoxycarbonyl-5-hydroxy-2-methylbenzo[g][1]benzofuran-4-yl)methyl]pipe razine-1-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-[(3-ethoxycarbonyl-2-methyl-5-oxidanyl-benzo[g][1]benzofuran-4-yl)methyl]pi perazine-1-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 "4-[(3-carbethoxy-5-hydroxy-2-methyl-benzo[g]benzofuran-4-y l)methyl]piperazine-1-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/C24H28N2O6/c1-4-30-23(28)19-15(3)32-22-17-9-7-6-8 -16(17)21(27)18(20(19)22)14-25-10-12-26(13-11-25)24(29)31-5-2/h6-9,27H,4-5,10- 14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ATHDXGIEWLVIJY-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 { 37, 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 "440.19473662" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { 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)C(=O)OCC )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)C(=O)OCC )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 { 924, 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 "440.19473662" } }, count { heavy-atom 32, 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 2 } } }