PC-Compounds ::= { { id { id cid 69332955 }, 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, 61, 62, 63 }, element { o, o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 20, 21, 21, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 20, 25, 18, 23, 26, 32, 33, 63, 33, 13, 18, 42, 16, 18, 47, 23, 24, 52, 29, 33, 59, 12, 13, 34, 35, 14, 36, 37, 38, 39, 15, 40, 41, 43, 44, 45, 19, 21, 19, 20, 23, 46, 22, 22, 48, 49, 26, 50, 51, 27, 28, 53, 54, 30, 55, 31, 56, 30, 31, 57, 58, 60, 61, 62 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, 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, 61, 62, 63 }, conformers { { x { { 77331, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 129292, 10, -4 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 137953, 10, -4 }, { 137953, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 135398, 10, -4 }, { 131413, 10, -4 }, { 123187, 10, -4 }, { 127172, 10, -4 }, { 114526, 10, -4 }, { 118512, 10, -4 }, { 144058, 10, -4 }, { 140073, 10, -4 }, { 126002, 10, -4 }, { 131753, 10, -4 }, { 137953, 10, -4 }, { 144153, 10, -4 }, { 108681, 10, -4 }, { 117341, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 101191, 10, -4 }, { 97206, 10, -4 }, { 108681, 10, -4 }, { 114092, 10, -4 }, { 118078, 10, -4 }, { 7404, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 123732, 10, -4 }, { 126002, 10, -4 }, { 117532, 10, -4 }, { 2, 10, 0 } }, y { { 15, 10, -1 }, { -2, 10, 0 }, { 3, 10, 0 }, { 55, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -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 }, { 1, 10, 0 }, { 45, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 6, 10, 0 }, { 0, 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 }, { -112, 10, -2 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 }, { -19, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 20, 21, 25, 25, 27, 28, 29, 29 }, aid2 { 19, 21, 19, 20, 22, 22, 27, 28, 30, 31, 30, 31 } } } } } }, 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 { 612, 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 5 }, { 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 12 }, { 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 00000000000000014000001E00100800000C0CE1980633CE82C006008802255258008208002522 000888810E6CC98E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000 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 "[4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)ph enoxy]phenyl]carbamic acid" }, { 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-[(2-methoxyethylamino)-oxomethyl]-4-[[oxo-(pentylami no)methyl]amino]phenoxy]phenyl]carbamic acid" }, { 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 "[4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)ph enoxy]phenyl]carbamic acid" }, { 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 "[4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)ph enoxy]phenyl]carbamic acid" }, { 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 "[4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)ph enoxy]phenyl]carbamic acid" }, { 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-[4-(amylcarbamoylamino)-2-(2-methoxyethylcarbamoyl)phen oxy]phenyl]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H30N4O6/c1-3-4-5-12-25-22(29)26-17-8-11-20(19( 15-17)21(28)24-13-14-32-2)33-18-9-6-16(7-10-18)27-23(30)31/h6-11,15,27H,3-5,12 -14H2,1-2H3,(H,24,28)(H,30,31)(H2,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJVCCRXUWLLFEK-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 { 26, 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 "458.21653469" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.5" }, { 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)NC(=O)O)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)NC(=O)O)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 { 138, 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 "458.21653469" } }, count { heavy-atom 33, 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 } } }