PC-Compounds ::= { { id { id cid 5459995 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, 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, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 43, 43, 44, 44, 45, 45, 46, 47, 49, 49, 49, 50, 50, 50, 52, 52, 52 }, aid2 { 6, 10, 12, 13, 26, 29, 29, 36, 25, 77, 27, 78, 31, 37, 86, 38, 87, 39, 88, 49, 42, 92, 51, 97, 51, 53, 98, 53, 24, 33, 61, 28, 34, 64, 30, 40, 71, 34, 48, 81, 42, 48, 48, 89, 90, 28, 30, 54, 26, 27, 55, 31, 56, 29, 57, 32, 58, 59, 35, 60, 62, 63, 65, 66, 67, 34, 42, 68, 69, 70, 37, 72, 73, 38, 74, 39, 75, 41, 76, 44, 45, 43, 79, 80, 46, 47, 46, 82, 47, 83, 84, 85, 50, 51, 91, 52, 93, 94, 53, 95, 96 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 18, top 28, bottom 30, below 54, parity any, type tetrahedral }, tetrahedral { center 25, above 4, top 27, bottom 26, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 25, bottom 31, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 5, top 29, bottom 25, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 19, top 32, bottom 24, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 2, top 27, bottom 3, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 20, top 24, bottom 35, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 7, top 38, bottom 36, below 74, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 8, top 39, bottom 37, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 9, top 41, bottom 38, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 49, above 10, top 50, bottom 51, below 91, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98 }, conformers { { x { { 49076, 10, -4 }, { 78266, 10, -4 }, { 95867, 10, -4 }, { 67388, 10, -4 }, { 89144, 10, -4 }, { 58586, 10, -4 }, { 114888, 10, -4 }, { 102104, 10, -4 }, { 126478, 10, -4 }, { 39565, 10, -4 }, { 176847, 10, -4 }, { 52166, 10, -4 }, { 45986, 10, -4 }, { 25896, 10, -4 }, { 20544, 10, -4 }, { 48191, 10, -4 }, { 59781, 10, -4 }, { 172837, 10, -4 }, { 1877, 10, -2 }, { 159168, 10, -4 }, { 199734, 10, -4 }, { 194237, 10, -4 }, { 2115, 10, -2 }, { 170757, 10, -4 }, { 73266, 10, -4 }, { 70176, 10, -4 }, { 83266, 10, -4 }, { 178189, 10, -4 }, { 86356, 10, -4 }, { 161247, 10, -4 }, { 60666, 10, -4 }, { 17611, 10, -3 }, { 182347, 10, -4 }, { 189779, 10, -4 }, { 153815, 10, -4 }, { 97946, 10, -4 }, { 107457, 10, -4 }, { 109536, 10, -4 }, { 119046, 10, -4 }, { 149657, 10, -4 }, { 121126, 10, -4 }, { 184356, 10, -4 }, { 130636, 10, -4 }, { 142226, 10, -4 }, { 147578, 10, -4 }, { 132715, 10, -4 }, { 138068, 10, -4 }, { 201978, 10, -4 }, { 37486, 10, -4 }, { 44918, 10, -4 }, { 27976, 10, -4 }, { 42839, 10, -4 }, { 5027, 10, -3 }, { 16615, 10, -3 }, { 76081, 10, -4 }, { 69206, 10, -4 }, { 80452, 10, -4 }, { 182796, 10, -4 }, { 90741, 10, -4 }, { 165854, 10, -4 }, { 168229, 10, -4 }, { 54469, 10, -4 }, { 59803, 10, -4 }, { 192307, 10, -4 }, { 170045, 10, -4 }, { 174821, 10, -4 }, { 182174, 10, -4 }, { 157964, 10, -4 }, { 149208, 10, -4 }, { 149667, 10, -4 }, { 163775, 10, -4 }, { 97083, 10, -4 }, { 9175, 10, -3 }, { 106168, 10, -4 }, { 110825, 10, -4 }, { 117757, 10, -4 }, { 6991, 10, -3 }, { 9531, 10, -3 }, { 120263, 10, -4 }, { 114929, 10, -4 }, { 204293, 10, -4 }, { 143515, 10, -4 }, { 152186, 10, -4 }, { 128108, 10, -4 }, { 136779, 10, -4 }, { 120785, 10, -4 }, { 103393, 10, -4 }, { 132374, 10, -4 }, { 212813, 10, -4 }, { 216092, 10, -4 }, { 32879, 10, -4 }, { 58231, 10, -4 }, { 48203, 10, -4 }, { 50666, 10, -4 }, { 39553, 10, -4 }, { 3709, 10, -3 }, { 2, 10, 0 }, { 52798, 10, -4 } }, y { { -19178, 10, -4 }, { -29262, 10, -4 }, { -3205, 10, -3 }, { -52741, 10, -4 }, { -52741, 10, -4 }, { -22268, 10, -4 }, { -2587, 10, -3 }, { -2705, 10, -4 }, { -12998, 10, -4 }, { -16088, 10, -4 }, { 58405, 10, -4 }, { -9668, 10, -4 }, { -28689, 10, -4 }, { 6565, 10, -4 }, { -9908, 10, -4 }, { 26639, 10, -4 }, { 13767, 10, -4 }, { 38489, 10, -4 }, { 25106, 10, -4 }, { 15836, 10, -4 }, { 37953, 10, -4 }, { 55095, 10, -4 }, { 51178, 10, -4 }, { 28707, 10, -4 }, { -44651, 10, -4 }, { -3514, 10, -3 }, { -44651, 10, -4 }, { 22016, 10, -4 }, { -3514, 10, -3 }, { 25617, 10, -4 }, { -3205, 10, -3 }, { 12234, 10, -4 }, { 41579, 10, -4 }, { 34888, 10, -4 }, { 32308, 10, -4 }, { -22268, 10, -4 }, { -19178, 10, -4 }, { -9397, 10, -4 }, { -6307, 10, -4 }, { 12746, 10, -4 }, { 3475, 10, -4 }, { 518, 10, -2 }, { 6565, 10, -4 }, { 19437, 10, -4 }, { 2964, 10, -4 }, { 16347, 10, -4 }, { -126, 10, -4 }, { 48125, 10, -4 }, { -6307, 10, -4 }, { 385, 10, -4 }, { -3216, 10, -4 }, { 10166, 10, -4 }, { 16858, 10, -4 }, { 32856, 10, -4 }, { -50175, 10, -4 }, { -29016, 10, -4 }, { -50175, 10, -4 }, { 17867, 10, -4 }, { -39524, 10, -4 }, { 21468, 10, -4 }, { 42637, 10, -4 }, { -32266, 10, -4 }, { -3819, 10, -3 }, { 20957, 10, -4 }, { 13524, 10, -4 }, { 617, 10, -3 }, { 10945, 10, -4 }, { 36916, 10, -4 }, { 36457, 10, -4 }, { 27701, 10, -4 }, { 11687, 10, -4 }, { -16129, 10, -4 }, { -22052, 10, -4 }, { -25243, 10, -4 }, { -3332, 10, -4 }, { -12371, 10, -4 }, { -58405, 10, -4 }, { -52093, 10, -4 }, { 9615, 10, -4 }, { 3691, 10, -4 }, { 33752, 10, -4 }, { 25501, 10, -4 }, { -1185, 10, -4 }, { 20495, 10, -4 }, { -6191, 10, -4 }, { -23954, 10, -4 }, { 3359, 10, -4 }, { -11082, 10, -4 }, { 57238, 10, -4 }, { 47012, 10, -4 }, { -10455, 10, -4 }, { -8379, 10, -4 }, { -4873, 10, -4 }, { 2707, 10, -4 }, { 15424, 10, -4 }, { 7844, 10, -4 }, { 8481, 10, -4 }, { 30788, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down }, aid1 { 21, 21, 22, 22, 24, 25, 26, 27, 28, 29, 30, 33, 33, 37, 38, 39, 40, 40, 43, 43, 44, 45, 49 }, aid2 { 34, 48, 42, 48, 18, 4, 31, 5, 32, 3, 20, 34, 42, 7, 8, 9, 44, 45, 46, 47, 46, 47, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 141, 10, 1 } }, { 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 19 }, { 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 13 }, { 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 19 }, { 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 '00000371F07BBE020000000000000000000000000001200000003040 80000000000000810000001E00100820000C3CF1980733C882C00710A84225D27C828200012102 00098881C864C8997032C0D1B1B660086DD003CFC847DAE6F80E08000000000000001000000000 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2 -amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]- 2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-p hosphoryl]oxypentanedioic acid" }, { 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2 -amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]- 2,3,4-trihydroxypentoxy]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]ox ypentanedioic acid" }, { 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 "(2S)-2-[[(2R,3S,4R,5S)- 5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7 -methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]-2 ,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy pentanedioic acid" }, { 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2 -amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl]- 2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]ox ypentanedioic acid" }, { 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2 -azanyl-7-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]ami no]phenyl]-2,3,4-tris(oxidanyl)pentoxy]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-o xidanyl-phosphoryl]oxypentanedioic acid" }, { 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 "(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2 -amino-4-keto-7-methyl-5,6,7,8-tetrahydro-1H-pteridin-6-yl]ethyl]amino]phenyl] -2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy- phosphoryl]oxyglutaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)3 6-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19( 51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29, 32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44) /t12-,13+,16+,17-,18+,19-,21?,23+,24-,25-,29+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SCBIBGUJSMHIAI-FDLOOEGASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -34, 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 "776.26296637" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H45N6O16P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "776.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)NC3=CC=C(C=C3)CC(C(C(COC4C(C (C(O4)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1C(NC2=C(N1)NC(=NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@ H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C( =O)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 "2021.05.07" }, value fval { 354, 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 "776.26296637" } }, count { heavy-atom 53, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }