PC-Compounds ::= { { id { id cid 69331622 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 18, 24, 16, 21, 23, 30, 11, 16, 39, 14, 16, 44, 21, 22, 49, 29, 59, 60, 10, 11, 31, 32, 12, 33, 34, 35, 36, 13, 37, 38, 40, 41, 42, 17, 19, 17, 18, 21, 43, 20, 20, 45, 46, 23, 47, 48, 50, 51, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 56, 57, 58 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 6001, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 103312, 10, -4 }, { 118078, 10, -4 }, { 114092, 10, -4 }, { 105866, 10, -4 }, { 109851, 10, -4 }, { 97206, 10, -4 }, { 101191, 10, -4 }, { 126738, 10, -4 }, { 122753, 10, -4 }, { 108681, 10, -4 }, { 114432, 10, -4 }, { 120632, 10, -4 }, { 126832, 10, -4 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 9136, 10, -3 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 15, 10, -1 }, { -2, 10, 0 }, { 3, 10, 0 }, { 55, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 3, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -5, 10, 0 }, { -6, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 45, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 6, 10, 0 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { -43923, 10, -4 }, { -50826, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -51077, 10, -4 }, { -44174, 10, -4 }, { -169, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 131, 10, -2 }, { -19, 10, -2 }, { -112, 10, -2 }, { -31, 10, -2 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 269, 10, -2 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { -31, 10, -2 }, { 212, 10, -2 }, { -112, 10, -2 }, { 131, 10, -2 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 }, { -19, 10, -2 }, { -112, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 18, 19, 24, 24, 25, 26, 27, 28 }, aid2 { 17, 19, 17, 18, 20, 20, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, 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 { 511, 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 5 }, { 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 4 }, { 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 11 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060 00000000000000014000001E00100000000C0CE1980633C682C004008802255250008208002522 000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000 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 "2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-(pentylcarbamoylam ino)benzamide" }, { 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 "2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-[[oxo-(pentylamino )methyl]amino]benzamide" }, { 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 "2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-(pentylcarb amoylamino)benzamide" }, { 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 "2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-(pentylcarbamoylam ino)benzamide" }, { 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 "2-(4-azanylphenoxy)-N-(2-methoxyethyl)-5-(pentylcarbamoyla mino)benzamide" }, { 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 "2-(4-aminophenoxy)-5-(amylcarbamoylamino)-N-(2-methoxyethy l)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H30N4O4/c1-3-4-5-12-25-22(28)26-17-8-11-20(30- 18-9-6-16(23)7-10-18)19(15-17)21(27)24-13-14-29-2/h6-11,15H,3-5,12-14,23H2,1-2 H3,(H,24,27)(H2,25,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CCIJFIBPUJGDKM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "414.22670545" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCCOC" }, { 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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.22670545" } }, 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 } } }