PC-Compounds ::= { { id { id cid 440649 }, 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 }, 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, 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 }, 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, 27, 28, 28, 30, 32, 33, 33, 33 }, aid2 { 18, 21, 5, 8, 9, 10, 8, 11, 12, 13, 19, 48, 28, 31, 55, 31, 56, 57, 58, 18, 20, 22, 29, 32, 30, 32, 29, 50, 51, 19, 23, 34, 21, 25, 24, 26, 35, 36, 27, 37, 38, 28, 39, 40, 41, 42, 43, 29, 30, 31, 44, 45, 46, 47, 49, 33, 52, 53, 54 }, 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, single, single, double, 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 } }, stereo { tetrahedral { center 19, above 4, top 18, bottom 23, below 34, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 62177, 10, -4 }, { 98823, 10, -4 }, { 114646, 10, -4 }, { 35453, 10, -4 }, { 92945, 10, -4 }, { 34259, 10, -4 }, { 51201, 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 }, { 44964, 10, -4 }, { 60486, 10, -4 }, { 67177, 10, -4 }, { 4269, 10, -3 }, { 47043, 10, -4 }, { 77122, 10, -4 }, { 62565, 10, -4 }, { 4269, 10, -3 }, { 39612, 10, -4 }, { 83, 10, -1 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 41691, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 43675, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 52792, 10, -4 }, { 50329, 10, -4 }, { 75413, 10, -4 }, { 82695, 10, -4 }, { 565, 10, -2 }, { 63854, 10, -4 }, { 68629, 10, -4 }, { 33863, 10, -4 }, { 36326, 10, -4 }, { 84709, 10, -4 }, { 77427, 10, -4 }, { 30846, 10, -4 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 35548, 10, -4 }, { 106265, 10, -4 }, { 128236, 10, -4 }, { 110675, 10, -4 } }, y { { 6701, 10, -4 }, { 12131, 10, -4 }, { 19175, 10, -4 }, { 8223, 10, -4 }, { 404, 10, -3 }, { 44259, 10, -4 }, { 40658, 10, -4 }, { 20221, 10, -4 }, { 6253, 10, -4 }, { 18008, 10, -4 }, { 1813, 10, -3 }, { 29121, 10, -4 }, { 923, 10, -3 }, { -5323, 10, -4 }, { -35323, 10, -4 }, { -35323, 10, -4 }, { -20323, 10, -4 }, { 4622, 10, -4 }, { 11313, 10, -4 }, { -9391, 10, -4 }, { -1959, 10, -4 }, { -10323, 10, -4 }, { 21095, 10, -4 }, { -3005, 10, -4 }, { -19172, 10, -4 }, { -20323, 10, -4 }, { 27786, 10, -4 }, { 5086, 10, -4 }, { -25323, 10, -4 }, { -25323, 10, -4 }, { 37568, 10, -4 }, { -40323, 10, -4 }, { -50323, 10, -4 }, { 5249, 10, -4 }, { -4497, 10, -4 }, { -114, 10, -2 }, { 18772, 10, -4 }, { 26353, 10, -4 }, { -8964, 10, -4 }, { -5722, 10, -4 }, { -20461, 10, -4 }, { -25237, 10, -4 }, { -17883, 10, -4 }, { 30109, 10, -4 }, { 22528, 10, -4 }, { 11046, 10, -4 }, { 7804, 10, -4 }, { 12372, 10, -4 }, { -22223, 10, -4 }, { -23423, 10, -4 }, { -14123, 10, -4 }, { -50323, 10, -4 }, { -56523, 10, -4 }, { -50323, 10, -4 }, { 50323, 10, -4 }, { 87, 10, -4 }, { 23146, 10, -4 }, { 32765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 14, 14, 15, 15, 16, 16, 19, 20, 26, 26 }, aid2 { 18, 21, 18, 20, 29, 32, 30, 32, 4, 21, 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 { 761, 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 12 }, { 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 '00000371E07BBC034000000000000000000000000001600000002C00 0000000000000001E000001E04100820000C1CE1DF062FB9974C1318AC4316F76C8480F0A97108 B801583538441882389260C9400444082C4003F84822FA11020000000000000000000000000000 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 "4-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[hydro xy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-4-hydroxy-bu tanoic 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 "4-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-[hydrox y(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-2-thiazol-3-iumyl]-4-hydroxybutan oic 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 "4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydrox y(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxy butanoic 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 "4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydrox y(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxy butanoic 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 "4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5 -[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxid anyl-butanoic 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 "4-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[hydro xy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-4-hydroxy-bu tyric 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/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,2 5)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H 2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWUKRGPVMMTMAF-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -21, 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 "527.07666318" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H25N4O10P2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "527.4" }, { 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(CCC(=O)O)O)CCOP(=O)(O)OP (=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(CCC(=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 "527.07666318" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }