PC-Compounds ::= { { id { id cid 710 }, 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, 48, 49, 50, 51, 52 }, element { p, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 5, 8, 9, 10, 15, 40, 16, 42, 18, 43, 22, 28, 31, 51, 52, 17, 19, 20, 21, 24, 20, 31, 28, 31, 50, 16, 17, 32, 18, 33, 34, 35, 22, 36, 21, 23, 24, 26, 37, 38, 25, 39, 28, 27, 29, 27, 41, 30, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 16, bottom 17, below 32, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 15, bottom 18, below 33, parity any, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 22, below 36, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 331, 10, -2 }, { 4176, 10, -3 }, { 59081, 10, -4 }, { 331, 10, -2 }, { 331, 10, -2 }, { 76565, 10, -4 }, { 94382, 10, -4 }, { 331, 10, -2 }, { 231, 10, -2 }, { 431, 10, -2 }, { 59081, 10, -4 }, { 59081, 10, -4 }, { 7668, 10, -3 }, { 85741, 10, -4 }, { 5042, 10, -3 }, { 5042, 10, -3 }, { 59081, 10, -4 }, { 4176, 10, -3 }, { 5042, 10, -3 }, { 67741, 10, -4 }, { 5042, 10, -3 }, { 4176, 10, -3 }, { 41481, 10, -4 }, { 67741, 10, -4 }, { 3242, 10, -3 }, { 41481, 10, -4 }, { 3242, 10, -3 }, { 7668, 10, -3 }, { 23779, 10, -4 }, { 23779, 10, -4 }, { 85741, 10, -4 }, { 5042, 10, -3 }, { 5042, 10, -3 }, { 65187, 10, -4 }, { 61201, 10, -4 }, { 4176, 10, -3 }, { 47866, 10, -4 }, { 43881, 10, -4 }, { 41553, 10, -4 }, { 36391, 10, -4 }, { 41553, 10, -4 }, { 59081, 10, -4 }, { 27731, 10, -4 }, { 269, 10, -2 }, { 18422, 10, -4 }, { 20659, 10, -4 }, { 20659, 10, -4 }, { 18422, 10, -4 }, { 269, 10, -2 }, { 91098, 10, -4 }, { 27731, 10, -4 }, { 2, 10, 0 } }, y { { 36123, 10, -4 }, { -8877, 10, -4 }, { 11123, 10, -4 }, { 6123, 10, -4 }, { 26123, 10, -4 }, { -49223, 10, -4 }, { -18636, 10, -4 }, { 46123, 10, -4 }, { 36123, 10, -4 }, { 36123, 10, -4 }, { -18877, 10, -4 }, { -38877, 10, -4 }, { -1853, 10, -3 }, { -34085, 10, -4 }, { -3877, 10, -4 }, { 6123, 10, -4 }, { -8877, 10, -4 }, { 11123, 10, -4 }, { -23877, 10, -4 }, { -23877, 10, -4 }, { -33877, 10, -4 }, { 21123, 10, -4 }, { -1853, 10, -3 }, { -33877, 10, -4 }, { -23669, 10, -4 }, { -39224, 10, -4 }, { -34085, 10, -4 }, { -39224, 10, -4 }, { -18636, 10, -4 }, { -39118, 10, -4 }, { -23669, 10, -4 }, { -10077, 10, -4 }, { 12323, 10, -4 }, { -9954, 10, -4 }, { -3051, 10, -4 }, { 4923, 10, -4 }, { 20046, 10, -4 }, { 26949, 10, -4 }, { -12331, 10, -4 }, { -5777, 10, -4 }, { -45423, 10, -4 }, { 17323, 10, -4 }, { 9223, 10, -4 }, { -13278, 10, -4 }, { -15515, 10, -4 }, { -23993, 10, -4 }, { -33761, 10, -4 }, { -42239, 10, -4 }, { -44476, 10, -4 }, { -37206, 10, -4 }, { 49223, 10, -4 }, { 30754, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 19, 19, 21, 23, 24, 25, 26 }, aid2 { 19, 20, 21, 24, 20, 31, 28, 31, 2, 3, 4, 21, 23, 26, 25, 28, 27, 27 } } } } } }, 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 { 844, 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 10 }, { 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 6 }, { 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 7 }, { 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 '00000371E07BBC020000000000000000000000000000000000003040 80000000000000810000001E00100820000C1CE1980633C083C00310A843277274808200012102 000188012874888B702AC0D991946008678522D9C807F090820E88000040001000201000008000 200040000000000000'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 "[5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-t rihydroxy-pentyl] 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 "[5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-tr ihydroxypentyl] 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 "[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-tr ihydroxypentyl] 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 "[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-tr ihydroxypentyl] 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 "[5-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10 -yl]-2,3,4-tris(oxidanyl)pentyl] 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 "[5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4- trihydroxy-pentyl] 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/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16( 25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5- 6H2,1-2H3,(H,20,25,26)(H2,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FVTCRASFADXXNN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -26, 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 "456.10461526" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21N4O9P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(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 "CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(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 { 202, 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 "456.10461526" } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }