PC-Compounds ::= { { id { id cid 71880 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 16, 17, 19, 22, 36, 23, 37, 27, 32, 28, 33, 36, 37, 16, 19, 20, 17, 19, 21, 36, 74, 75, 37, 76, 77, 15, 16, 17, 18, 24, 42, 43, 25, 26, 22, 44, 45, 23, 46, 47, 27, 48, 28, 49, 50, 51, 52, 29, 53, 30, 54, 55, 56, 57, 58, 31, 59, 31, 60, 61, 34, 62, 63, 35, 64, 65, 38, 66, 67, 39, 68, 69, 40, 70, 71, 41, 72, 73, 78, 79, 80, 81, 82, 83 }, order { double, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 4, top 20, bottom 27, below 48, parity any, type tetrahedral }, tetrahedral { center 23, above 5, top 21, bottom 28, below 49, parity any, type tetrahedral } }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 85991, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 63671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 73671, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 53671, 10, -4 }, { 68671, 10, -4 }, { 83671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 73671, 10, -4 }, { 88671, 10, -4 }, { 83671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 69497, 10, -4 }, { 62594, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 53671, 10, -4 }, { 47471, 10, -4 }, { 53671, 10, -4 }, { 62471, 10, -4 }, { 86771, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 70571, 10, -4 }, { 94871, 10, -4 }, { 86771, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 103312, 10, -4 }, { 108681, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 } }, y { { 2451, 10, -3 }, { 2451, 10, -3 }, { -549, 10, -3 }, { -1049, 10, -3 }, { -1049, 10, -3 }, { -2049, 10, -3 }, { -2049, 10, -3 }, { -2549, 10, -3 }, { 451, 10, -3 }, { 951, 10, -3 }, { 951, 10, -3 }, { -2549, 10, -3 }, { -1049, 10, -3 }, { 2451, 10, -3 }, { 3317, 10, -3 }, { 1951, 10, -3 }, { 1951, 10, -3 }, { 3317, 10, -3 }, { 451, 10, -3 }, { 451, 10, -3 }, { 451, 10, -3 }, { -549, 10, -3 }, { -549, 10, -3 }, { 3317, 10, -3 }, { 4183, 10, -3 }, { 3317, 10, -3 }, { -1049, 10, -3 }, { -1049, 10, -3 }, { 5049, 10, -3 }, { 4183, 10, -3 }, { 5049, 10, -3 }, { -2549, 10, -3 }, { -2549, 10, -3 }, { -3549, 10, -3 }, { -3549, 10, -3 }, { -2049, 10, -3 }, { -549, 10, -3 }, { -4049, 10, -3 }, { -4049, 10, -3 }, { -5049, 10, -3 }, { -5049, 10, -3 }, { 3529, 10, -3 }, { 39276, 10, -4 }, { 3433, 10, -4 }, { 10336, 10, -4 }, { 10336, 10, -4 }, { 3433, 10, -4 }, { -1169, 10, -3 }, { -1169, 10, -3 }, { 3937, 10, -3 }, { 3317, 10, -3 }, { 2697, 10, -3 }, { 4183, 10, -3 }, { 278, 10, -2 }, { -4664, 10, -4 }, { -11567, 10, -4 }, { -11567, 10, -4 }, { -4664, 10, -4 }, { 5586, 10, -3 }, { 4183, 10, -3 }, { 5586, 10, -3 }, { -19664, 10, -4 }, { -26567, 10, -4 }, { -19664, 10, -4 }, { -26567, 10, -4 }, { -34414, 10, -4 }, { -41316, 10, -4 }, { -41316, 10, -4 }, { -34414, 10, -4 }, { -41567, 10, -4 }, { -34664, 10, -4 }, { -34664, 10, -4 }, { -41567, 10, -4 }, { -3169, 10, -3 }, { -2239, 10, -3 }, { -1669, 10, -3 }, { -739, 10, -3 }, { -5049, 10, -3 }, { -5669, 10, -3 }, { -5049, 10, -3 }, { -5049, 10, -3 }, { -5669, 10, -3 }, { -5049, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 22, 23, 25, 26, 29, 30 }, aid2 { 25, 26, 20, 21, 29, 30, 31, 31 } } } } } }, 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 { 838, 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 9 }, { 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 20 }, { 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 '00000371F07BBC000000000000000000000000000000000000003C40 00000000000000010000001E00100000000E14E198063308834004008802215218000200002000 000888010800898B203A88D5118F20002E87229A88071888C08F80000000000000000000000000 000000000000000000'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 "[2-butoxy-1-[[3-(3-butoxy-2-carbamoyloxy-propyl)-5-ethyl-2 ,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl]methyl]ethyl] carbamate" }, { 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 "carbamic acid [1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl- 1,3-diazinan-1-yl]propan-2-yl] 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 "[1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4 ,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate" }, { 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 "[1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4 ,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate" }, { 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 "[1-[3-(2-aminocarbonyloxy-3-butoxy-propyl)-5-ethyl-2,4,6-t ris(oxidanylidene)-5-phenyl-1,3-diazinan-1-yl]-3-butoxy-propan-2-yl] carbamate" }, { 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 "carbamic acid [2-butoxy-1-[[3-(3-butoxy-2-carbamoyloxy-propyl)-5-ethyl-2,4,6-triketo-5-phen yl-hexahydropyrimidin-1-yl]methyl]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/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-2 3(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8 -5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GJJRIOLBUILIGK-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 { 26, 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 "578.29517893" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H42N4O9" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "578.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCOCC(CN1C(=O)C(C(=O)N(C1=O)CC(COCCCC)OC(=O)N)(CC)C2=CC= CC=C2)OC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCOCC(CN1C(=O)C(C(=O)N(C1=O)CC(COCCCC)OC(=O)N)(CC)C2=CC= CC=C2)OC(=O)N" }, { 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 { 181, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "578.29517893" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }