PC-Compounds ::= { { id { id cid 765 }, 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, o, n, n, n, n, n, c, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 11, 14, 12, 27, 13, 29, 15, 31, 19, 11, 16, 17, 16, 20, 30, 17, 18, 19, 20, 20, 32, 33, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 28, 19 }, order { single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 1, top 6, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, 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 }, conformers { { x { { 73435, 10, -4 }, { 48055, 10, -4 }, { 60873, 10, -4 }, { 90681, 10, -4 }, { 4269, 10, -3 }, { 60812, 10, -4 }, { 4269, 10, -3 }, { 60812, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 63919, 10, -4 }, { 58055, 10, -4 }, { 63947, 10, -4 }, { 73452, 10, -4 }, { 81552, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 57794, 10, -4 }, { 5525, 10, -3 }, { 57825, 10, -4 }, { 78972, 10, -4 }, { 85028, 10, -4 }, { 771, 10, -2 }, { 44964, 10, -4 }, { 72848, 10, -4 }, { 6503, 10, -3 }, { 4269, 10, -3 }, { 95703, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 6702, 10, -4 }, { 11746, 10, -4 }, { 29324, 10, -4 }, { 18482, 10, -4 }, { -33924, 10, -4 }, { -5877, 10, -4 }, { -3925, 10, -4 }, { -21972, 10, -4 }, { -18924, 10, -4 }, { -3925, 10, -4 }, { 3628, 10, -4 }, { 11728, 10, -4 }, { 19808, 10, -4 }, { 16702, 10, -4 }, { 22566, 10, -4 }, { -8925, 10, -4 }, { -13924, 10, -4 }, { -18924, 10, -4 }, { -23925, 10, -4 }, { -8925, 10, -4 }, { 2669, 10, -4 }, { 17257, 10, -4 }, { 20789, 10, -4 }, { 13877, 10, -4 }, { 277, 10, -2 }, { 2688, 10, -3 }, { 1712, 10, -3 }, { -13924, 10, -4 }, { 33924, 10, -4 }, { 2275, 10, -4 }, { 22118, 10, -4 }, { -7025, 10, -4 }, { 2275, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 16, 18 }, aid2 { 16, 17, 16, 20, 17, 18, 19, 20, 6, 2, 3, 15, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 446, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371C073B8000000000000000000000000000001624000002000 00000000000040018000001E0010080000081CE1960605B017CC1600A8010771740080802D1710 A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000 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-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran- 2-yl]-3H-purin-6-one" }, { 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-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H- purin-6-one" }, { 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-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one" }, { 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-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H- purin-6-one" }, { 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-azanyl-9-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl ]-3H-purin-6-one" }, { 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-amino-9-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)- 3H-purin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6 (18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NYHBQMYGNKIUIF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -27, 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 "283.09166853" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H13N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)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=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=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 "2021.05.07" }, value fval { 155, 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 "283.09166853" } }, 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 } } }