PC-Compounds ::= { { id { id cid 25803 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 13, 13, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 12, 16, 28, 14, 21, 25, 17, 28, 12, 15, 17, 14, 17, 35, 28, 55, 56, 11, 12, 13, 14, 18, 30, 31, 19, 20, 16, 32, 33, 21, 34, 36, 37, 38, 22, 41, 23, 42, 39, 40, 24, 43, 24, 44, 47, 26, 45, 46, 27, 48, 49, 29, 50, 51, 52, 53, 54 }, order { double, single, single, double, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 14, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 15, bottom 21, below 34, 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 }, conformers { { x { { 4269, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5501, 10, -3 }, { 5135, 10, -3 }, { 6501, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4501, 10, -3 }, { 6001, 10, -3 }, { 7501, 10, -3 }, { 5135, 10, -3 }, { 6501, 10, -3 }, { 8001, 10, -3 }, { 7501, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 60836, 10, -4 }, { 53934, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 4269, 10, -3 }, { 7404, 10, -3 }, { 4501, 10, -3 }, { 3881, 10, -3 }, { 4501, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 5381, 10, -3 }, { 7811, 10, -3 }, { 6191, 10, -3 }, { 8621, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 7811, 10, -3 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { 2451, 10, -3 }, { -1049, 10, -3 }, { 2451, 10, -3 }, { -2049, 10, -3 }, { -549, 10, -3 }, { -2549, 10, -3 }, { 951, 10, -3 }, { 951, 10, -3 }, { -2549, 10, -3 }, { 2451, 10, -3 }, { 3317, 10, -3 }, { 1951, 10, -3 }, { 3317, 10, -3 }, { 1951, 10, -3 }, { 451, 10, -3 }, { -549, 10, -3 }, { 451, 10, -3 }, { 3317, 10, -3 }, { 4183, 10, -3 }, { 3317, 10, -3 }, { -1049, 10, -3 }, { 5049, 10, -3 }, { 4183, 10, -3 }, { 5049, 10, -3 }, { -2549, 10, -3 }, { -3549, 10, -3 }, { -4049, 10, -3 }, { -2049, 10, -3 }, { -5049, 10, -3 }, { 3529, 10, -3 }, { 39276, 10, -4 }, { 10336, 10, -4 }, { 3433, 10, -4 }, { -1169, 10, -3 }, { 641, 10, -3 }, { 3937, 10, -3 }, { 3317, 10, -3 }, { 2697, 10, -3 }, { -11567, 10, -4 }, { -4664, 10, -4 }, { 4183, 10, -3 }, { 278, 10, -2 }, { 5586, 10, -3 }, { 4183, 10, -3 }, { -26567, 10, -4 }, { -19664, 10, -4 }, { 5586, 10, -3 }, { -34414, 10, -4 }, { -41316, 10, -4 }, { -41567, 10, -4 }, { -34664, 10, -4 }, { -5049, 10, -3 }, { -5669, 10, -3 }, { -5049, 10, -3 }, { -3169, 10, -3 }, { -2239, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 13, 13, 16, 19, 20, 22, 23 }, aid2 { 11, 19, 20, 15, 22, 23, 24, 24 } } } } } }, 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 { 619, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003C40 00000000000000010000001E00100000000E14E19806330883C004008802215218000200002000 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 "[1-(butoxymethyl)-2-(5-ethyl-2,4,6-trioxo-5-phenyl-hexahyd ropyrimidin-1-yl)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-(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-(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-(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-butoxy-3-[5-ethyl-2,4,6-tris(oxidanylidene)-5-phenyl-1, 3-diazinan-1-yl]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 [1-(butoxymethyl)-2-(5-ethyl-2,4,6-triketo-5-phenyl-hexahydropyrimidin-1-yl)e thyl] 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/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-1 7(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2 ,21,26)(H,22,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QHZQILHUJDRDAI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 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 "405.18998559" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H27N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.4" }, { 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)NC1=O)(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)NC1=O)(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 { 128, 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 "405.18998559" } }, count { heavy-atom 29, 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 } } }