PC-Compounds ::= { { id { id cid 70587122 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 19, 21 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 30, 11, 16, 18, 18, 19, 16, 21, 17, 20, 21, 20, 32, 33, 12, 17, 13, 22, 14, 23, 15, 24, 25, 26, 19, 29, 20, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, triple, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, 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 }, conformers { { x { { 40384, 10, -4 }, { 65781, 10, -4 }, { 53024, 10, -4 }, { 33384, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 66049, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 55781, 10, -4 }, { 49917, 10, -4 }, { 40401, 10, -4 }, { 32321, 10, -4 }, { 3732, 10, -3 }, { 57969, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 58606, 10, -4 }, { 56043, 10, -4 }, { 34872, 10, -4 }, { 26365, 10, -4 }, { 29594, 10, -4 }, { 6889, 10, -3 }, { 59091, 10, -4 }, { 58819, 10, -4 }, { 28374, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 7135, 10, -4 }, { 12092, 10, -4 }, { 29714, 10, -4 }, { 32971, 10, -4 }, { -5476, 10, -4 }, { -21571, 10, -4 }, { -3524, 10, -4 }, { -7755, 10, -4 }, { -18524, 10, -4 }, { -33524, 10, -4 }, { 4029, 10, -4 }, { 12109, 10, -4 }, { 20209, 10, -4 }, { 17136, 10, -4 }, { 23027, 10, -4 }, { -8524, 10, -4 }, { -1863, 10, -4 }, { -13524, 10, -4 }, { -18524, 10, -4 }, { -23524, 10, -4 }, { -8524, 10, -4 }, { 17628, 10, -4 }, { 21168, 10, -4 }, { 1433, 10, -3 }, { 24747, 10, -4 }, { 1746, 10, -3 }, { 17456, 10, -4 }, { 30993, 10, -4 }, { -13524, 10, -4 }, { 36624, 10, -4 }, { -5424, 10, -4 }, { -36624, 10, -4 }, { -36624, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 9, 11, 12, 13, 14, 16, 19 }, aid2 { 16, 18, 18, 19, 16, 21, 20, 21, 17, 2, 3, 15, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 457, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 2 }, { 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 0000000000005801F800001E0010080000081CA1970605F0BF4C1600B0050661640080802D1110 A001502028541083D80240C8401E44080F0002D30029F070070000000000000000000000000000 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydro xymethyl)tetrahydrofuran-2-carbonitrile" }, { 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydro xymethyl)-2-oxolanecarbonitrile" }, { 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 "(2R,3R,4S,5R)-2-(6-aminopurin- 9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile" }, { 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydro xymethyl)oxolane-2-carbonitrile" }, { 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 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4- bis(oxidanyl)oxolane-2-carbonitrile" }, { 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 "(2R,3R,4S,5R)-2-adenin-9-yl-3,4-dihydroxy-5-methylol-tetra hydrofuran-2-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H12N6O4/c12-2-11(8(20)7(19)5(1-18)21-11)17-4-1 6-6-9(13)14-3-15-10(6)17/h3-5,7-8,18-20H,1H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APKYEXNSWQWOKS-IOSLPCCCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -16, 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 "292.09200289" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H12N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)CO)O)O)C#N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O) C#N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 163, 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 "292.09200289" } }, 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 } } }