PC-Compounds ::= { { id { id cid 275781 }, 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 { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20 }, aid2 { 10, 13, 11, 28, 12, 29, 14, 31, 9, 34, 10, 15, 16, 15, 20, 19, 20, 19, 33, 11, 21, 12, 22, 13, 23, 14, 24, 25, 26, 17, 18, 27, 18, 19, 30, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, 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 }, conformers { { x { { 44026, 10, -4 }, { 67485, 10, -4 }, { 67523, 10, -4 }, { 53548, 10, -4 }, { 2, 10, 0 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 59405, 10, -4 }, { 59422, 10, -4 }, { 49917, 10, -4 }, { 46844, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54266, 10, -4 }, { 64934, 10, -4 }, { 64942, 10, -4 }, { 43795, 10, -4 }, { 41364, 10, -4 }, { 43035, 10, -4 }, { 58819, 10, -4 }, { 73154, 10, -4 }, { 73182, 10, -4 }, { 48709, 10, -4 }, { 51642, 10, -4 }, { 14631, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 } }, y { { -12969, 10, -4 }, { -205, 10, -3 }, { -23806, 10, -4 }, { -37984, 10, -4 }, { 37684, 10, -4 }, { 4637, 10, -4 }, { 2684, 10, -4 }, { 17684, 10, -4 }, { 32684, 10, -4 }, { -4868, 10, -4 }, { -7942, 10, -4 }, { -17942, 10, -4 }, { -21049, 10, -4 }, { -30564, 10, -4 }, { 7684, 10, -4 }, { 12684, 10, -4 }, { 17684, 10, -4 }, { 20732, 10, -4 }, { 22684, 10, -4 }, { 7684, 10, -4 }, { -477, 10, -4 }, { -10747, 10, -4 }, { -15118, 10, -4 }, { -22029, 10, -4 }, { -27663, 10, -4 }, { -35457, 10, -4 }, { 12684, 10, -4 }, { -4562, 10, -4 }, { -21274, 10, -4 }, { 26625, 10, -4 }, { -43884, 10, -4 }, { 4584, 10, -4 }, { 35784, 10, -4 }, { 43884, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 10, 11, 12, 13, 15, 16, 17, 17 }, aid2 { 15, 16, 15, 20, 19, 20, 6, 2, 3, 14, 17, 18, 18, 19 } } } } } }, 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 { 349, 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 8 }, { 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 3 }, { 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 '00000371C073B8000000000000000000000000000001624000002C00 0000000000005801F800001E00140800000C14E19B063DB0DF5C1600A002326764008280293102 A029D8203864988B38C240C8C10E44084F0002D34020F030020800000000000000000000000000 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-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydrox ymethyl)tetrahydrofuran-3,4-diol" }, { 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-[4-(hydroxyamino)-7-pyrrolo[2,3-d]pyrimidinyl]-5-(hydrox ymethyl)oxolane-3,4-diol" }, { 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-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydrox ymethyl)oxolane-3,4-diol" }, { 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-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydrox ymethyl)oxolane-3,4-diol" }, { 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-(hydroxymethyl)-5-[4-(oxidanylamino)pyrrolo[2,3-d]pyrimi din-7-yl]oxolane-3,4-diol" }, { 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-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylo l-tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H14N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(1 4-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-19H,3H2,(H,12,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AESDJLQYSFFKSC-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 { -12, 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 "282.09641956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H14N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.25" }, { 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(C2=NC=NC(=C21)NO)C3C(C(C(O3)CO)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(C2=NC=NC(=C21)NO)C3C(C(C(O3)CO)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 { 133, 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 "282.09641956" } }, count { heavy-atom 20, 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 } } }