PC-Compounds ::= { { id { id cid 6518187 }, 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 }, element { s, p, p, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 14, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 6, 6, 7, 9, 11, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 30, 31, 32, 32, 32 }, aid2 { 18, 21, 5, 8, 9, 10, 8, 11, 12, 13, 20, 45, 27, 28, 47, 28, 53, 54, 55, 18, 19, 22, 29, 31, 30, 31, 29, 48, 49, 20, 21, 24, 25, 28, 23, 26, 33, 34, 27, 35, 36, 37, 38, 39, 40, 41, 42, 29, 30, 43, 44, 46, 32, 50, 51, 52 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 20, above 4, top 18, bottom 25, below 28, 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 }, conformers { { x { { 62177, 10, -4 }, { 98823, 10, -4 }, { 114646, 10, -4 }, { 51655, 10, -4 }, { 92945, 10, -4 }, { 39612, 10, -4 }, { 28022, 10, -4 }, { 104701, 10, -4 }, { 106913, 10, -4 }, { 90733, 10, -4 }, { 124591, 10, -4 }, { 115691, 10, -4 }, { 113601, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 52395, 10, -4 }, { 60486, 10, -4 }, { 44964, 10, -4 }, { 67177, 10, -4 }, { 4269, 10, -3 }, { 77122, 10, -4 }, { 62565, 10, -4 }, { 38273, 10, -4 }, { 4269, 10, -3 }, { 83, 10, -1 }, { 37532, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 565, 10, -2 }, { 63854, 10, -4 }, { 68629, 10, -4 }, { 33665, 10, -4 }, { 34124, 10, -4 }, { 4288, 10, -3 }, { 84709, 10, -4 }, { 77427, 10, -4 }, { 49739, 10, -4 }, { 5672, 10, -3 }, { 35004, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 106265, 10, -4 }, { 128236, 10, -4 }, { 110675, 10, -4 } }, y { { 1548, 10, -3 }, { 2091, 10, -3 }, { 27955, 10, -4 }, { 27524, 10, -4 }, { 1282, 10, -3 }, { 36565, 10, -4 }, { 23694, 10, -4 }, { 29, 10, -1 }, { 15032, 10, -4 }, { 26788, 10, -4 }, { 26909, 10, -4 }, { 379, 10, -2 }, { 18009, 10, -4 }, { 3456, 10, -4 }, { -26544, 10, -4 }, { -26544, 10, -4 }, { -11544, 10, -4 }, { 13401, 10, -4 }, { -611, 10, -4 }, { 20092, 10, -4 }, { 682, 10, -3 }, { -1544, 10, -4 }, { 5775, 10, -4 }, { -10393, 10, -4 }, { 12661, 10, -4 }, { -11544, 10, -4 }, { 13865, 10, -4 }, { 26784, 10, -4 }, { -16544, 10, -4 }, { -16544, 10, -4 }, { -31544, 10, -4 }, { -41544, 10, -4 }, { 4282, 10, -4 }, { -2621, 10, -4 }, { -185, 10, -4 }, { 3057, 10, -4 }, { -11682, 10, -4 }, { -16458, 10, -4 }, { -9104, 10, -4 }, { 1681, 10, -3 }, { 8053, 10, -4 }, { 8512, 10, -4 }, { 19825, 10, -4 }, { 16583, 10, -4 }, { 3342, 10, -3 }, { -13444, 10, -4 }, { 40714, 10, -4 }, { -14644, 10, -4 }, { -5344, 10, -4 }, { -41544, 10, -4 }, { -47744, 10, -4 }, { -41544, 10, -4 }, { 8866, 10, -4 }, { 31925, 10, -4 }, { 41544, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 15, 15, 16, 16, 19, 20, 26, 26 }, aid2 { 18, 21, 18, 19, 29, 31, 30, 31, 21, 4, 29, 30 } } } } } }, charge 1, 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 { 775, 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 14 }, { 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 6 }, { 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 10 }, { 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 '00000371E073BC034000000000000000000000000001600000002C00 0000000000000001E000001E04100820000C4CE1DF062FB9974C1318AC4316F76C8680F0A97108 B801583578441883288A60C9400444082E4003F94822A000000000000000000000000000000000 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-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[ hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-2-hydro xy-propanoic 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-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-[h ydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-2-thiazol-3-iumyl]-2-hydroxy propanoic 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-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]- 5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-y l]-2-hydroxypropanoic 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-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[h ydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hy droxypropanoic 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-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-met hyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-2 -oxidanyl-propanoic 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-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[ hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-2-hydro xy-propionic 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/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,2 4)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H 3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVDSMGSBVYONNB-OAHLLOKOSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.06101311" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H23N4O10P2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)(C(=O)O)O)CCOP(=O)(O)O P(=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 "CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)[C@](C)(C(=O)O)O)CCOP(=O)( O)OP(=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 { 255, 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 "513.06101311" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }