PC-Compounds ::= { { id { id cid 59226643 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 12, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 27, 27, 27, 28, 28 }, aid2 { 6, 8, 9, 10, 8, 12, 13, 14, 20, 21, 18, 35, 19, 36, 22, 23, 40, 26, 27, 45, 21, 23, 24, 23, 26, 38, 28, 46, 47, 19, 20, 29, 21, 30, 22, 31, 32, 33, 34, 25, 37, 26, 39, 28, 41, 42, 43, 44 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, 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 } }, stereo { tetrahedral { center 18, above 4, top 19, bottom 20, below 29, parity any, type tetrahedral }, tetrahedral { center 19, above 5, top 18, bottom 21, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 3, top 18, bottom 22, below 31, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 15, bottom 19, below 32, 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 }, conformers { { x { { 68909, 10, -4 }, { 84732, 10, -4 }, { 50298, 10, -4 }, { 3133, 10, -3 }, { 24608, 10, -4 }, { 63031, 10, -4 }, { 59529, 10, -4 }, { 74787, 10, -4 }, { 76999, 10, -4 }, { 60819, 10, -4 }, { 42208, 10, -4 }, { 94677, 10, -4 }, { 85778, 10, -4 }, { 83687, 10, -4 }, { 42208, 10, -4 }, { 50868, 10, -4 }, { 116378, 10, -4 }, { 37208, 10, -4 }, { 34118, 10, -4 }, { 47208, 10, -4 }, { 42208, 10, -4 }, { 53086, 10, -4 }, { 50868, 10, -4 }, { 33548, 10, -4 }, { 33548, 10, -4 }, { 42208, 10, -4 }, { 100555, 10, -4 }, { 110501, 10, -4 }, { 31085, 10, -4 }, { 33148, 10, -4 }, { 53332, 10, -4 }, { 36684, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 33852, 10, -4 }, { 2, 10, 0 }, { 28179, 10, -4 }, { 56238, 10, -4 }, { 28179, 10, -4 }, { 76351, 10, -4 }, { 94983, 10, -4 }, { 102264, 10, -4 }, { 116073, 10, -4 }, { 108792, 10, -4 }, { 80762, 10, -4 }, { 122544, 10, -4 }, { 113857, 10, -4 } }, y { { -21862, 10, -4 }, { -28907, 10, -4 }, { 2783, 10, -4 }, { -14817, 10, -4 }, { 5873, 10, -4 }, { -13772, 10, -4 }, { 18661, 10, -4 }, { -29953, 10, -4 }, { -15985, 10, -4 }, { -2774, 10, -3 }, { 48661, 10, -4 }, { -27862, 10, -4 }, { -38852, 10, -4 }, { -18962, 10, -4 }, { 18661, 10, -4 }, { 33661, 10, -4 }, { -42997, 10, -4 }, { -6727, 10, -4 }, { 2783, 10, -4 }, { -6727, 10, -4 }, { 8661, 10, -4 }, { -14817, 10, -4 }, { 23661, 10, -4 }, { 23661, 10, -4 }, { 33661, 10, -4 }, { 38661, 10, -4 }, { -35952, 10, -4 }, { -34907, 10, -4 }, { -5757, 10, -4 }, { 8907, 10, -4 }, { -5757, 10, -4 }, { 11476, 10, -4 }, { -17535, 10, -4 }, { -20777, 10, -4 }, { -20482, 10, -4 }, { 1725, 10, -4 }, { 20561, 10, -4 }, { 36761, 10, -4 }, { 36761, 10, -4 }, { -9819, 10, -4 }, { -3867, 10, -3 }, { -41912, 10, -4 }, { -32189, 10, -4 }, { -28947, 10, -4 }, { -42497, 10, -4 }, { -42349, 10, -4 }, { -48661, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 19, 20, 21, 24, 25 }, aid2 { 23, 24, 23, 26, 4, 5, 22, 15, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 732, 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 13 }, { 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 6 }, { 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 9 }, { 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 '00000371E0733C030000000000000000000000000001200000002000 00000000000000000000001E00100820000814E18006010003C007108840215650808000000002 000800800800408310020080000E40000F17221300C0F030020000000000000000000000000000 000000000000000000'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-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate" }, { 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-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate" }, { 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-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate" }, { 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-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate" }, { 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-azanylethoxy(oxidanyl)phosphoryl] [5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" }, { 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-aminoethoxy(hydroxy)phosphoryl] [5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H19N3O12P2/c12-2-4-23-27(19,20)26-28(21,22)24- 5-6-8(16)9(17)10(25-6)14-3-1-7(15)13-11(14)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H ,19,20)(H,21,22)(H,13,15,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KREHNVLVKUNGJT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -74, 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 "447.04439705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H19N3O12P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCCN)O)O" }, { 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 { 227, 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 "447.04439705" } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }