PC-Compounds ::= { { id { id cid 6030 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20 }, aid2 { 5, 7, 8, 9, 15, 16, 13, 28, 14, 29, 17, 18, 33, 34, 21, 16, 18, 19, 18, 21, 31, 14, 15, 22, 16, 23, 17, 24, 25, 26, 27, 20, 30, 21, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 11, bottom 14, below 25, parity clockwise, 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 }, conformers { { x { { 68909, 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 }, { 42208, 10, -4 }, { 50868, 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 }, { 31085, 10, -4 }, { 29734, 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 }, { 80953, 10, -4 }, { 76351, 10, -4 } }, y { { -31217, 10, -4 }, { -6571, 10, -4 }, { -24172, 10, -4 }, { -3481, 10, -4 }, { -23126, 10, -4 }, { 9307, 10, -4 }, { -39307, 10, -4 }, { -25339, 10, -4 }, { -37094, 10, -4 }, { 39307, 10, -4 }, { 9307, 10, -4 }, { 24307, 10, -4 }, { -16082, 10, -4 }, { -6571, 10, -4 }, { -16082, 10, -4 }, { -693, 10, -4 }, { -24172, 10, -4 }, { 14307, 10, -4 }, { 14307, 10, -4 }, { 24307, 10, -4 }, { 29307, 10, -4 }, { -15112, 10, -4 }, { -10955, 10, -4 }, { -15112, 10, -4 }, { 2122, 10, -4 }, { -2689, 10, -3 }, { -30132, 10, -4 }, { -29836, 10, -4 }, { -7629, 10, -4 }, { 11207, 10, -4 }, { 27407, 10, -4 }, { 27407, 10, -4 }, { -38659, 10, -4 }, { -19173, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 14, 15, 16, 19, 20 }, aid2 { 18, 19, 18, 21, 3, 4, 17, 11, 20, 21 } } } } } }, 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 { 517, 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 5 }, { 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 4 }, { 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 '00000371C0733C020000000000000000000000000001200000002000 00000000000000000000001E00100820000814E18006010003C007108840215650808000000002 000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000 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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-t etrahydrofuran-2-yl]methyl dihydrogen phosphate" }, { 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 "[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2 -oxolanyl]methyl dihydrogen phosphate" }, { 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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyr imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate" }, { 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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyox olan-2-yl]methyl dihydrogen phosphate" }, { 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 "[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3, 4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" }, { 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 "[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy- tetrahydrofuran-2-yl]methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(2 0-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7- ,8-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DJJCXFVJDGTHFX-XVFCMESISA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -36, 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 "324.03586699" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H13N2O9P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O) 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 "2021.10.14" }, value fval { 166, 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 "324.03586699" } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }