PC-Compounds ::= { { id { id cid 70675231 }, 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 }, element { br, s, na, 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, 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 }, charge { { aid 3, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 28, 28, 28, 29, 31, 32, 33, 33, 34, 34, 34, 35, 35, 36, 37, 37, 37, 38, 39, 40, 41, 41 }, aid2 { 36, 27, 33, 9, 24, 25, 31, 31, 38, 41, 39, 41, 42, 42, 21, 22, 24, 23, 26, 27, 27, 29, 26, 32, 30, 32, 30, 63, 64, 18, 19, 20, 43, 21, 44, 45, 22, 46, 47, 23, 48, 49, 50, 51, 52, 53, 54, 55, 25, 28, 56, 29, 57, 58, 59, 30, 34, 60, 35, 36, 37, 61, 62, 38, 65, 40, 42, 66, 67, 39, 40, 68, 69, 70 }, order { single, single, single, ionic, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 25, above 5, top 28, bottom 24, below 56, parity counterclockwise, 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 }, conformers { { x { { 52619, 10, -4 }, { 62619, 10, -4 }, { 4135, 10, -3 }, { 65422, 10, -4 }, { 52066, 10, -4 }, { 35602, 10, -4 }, { 92337, 10, -4 }, { 8429, 10, -3 }, { 38244, 10, -4 }, { 54707, 10, -4 }, { 52531, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 46318, 10, -4 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 43211, 10, -4 }, { 42746, 10, -4 }, { 59209, 10, -4 }, { 49889, 10, -4 }, { 55637, 10, -4 }, { 48959, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 39174, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45387, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 48494, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 41815, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 93368, 10, -4 }, { 44922, 10, -4 }, { 40251, 10, -4 }, { 35814, 10, -4 }, { 3417, 10, -3 }, { 62241, 10, -4 }, { 56308, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 36608, 10, -4 }, { 4254, 10, -3 }, { 63035, 10, -4 }, { 64678, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 55026, 10, -4 }, { 40452, 10, -4 }, { 33107, 10, -4 }, { 37895, 10, -4 }, { 14631, 10, -4 }, { 52319, 10, -4 }, { 53963, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 80719, 10, -4 }, { 3799, 10, -3 }, { 36346, 10, -4 }, { 64519, 10, -4 }, { 99432, 10, -4 }, { 95285, 10, -4 } }, y { { 6605, 10, -3 }, { 48729, 10, -4 }, { -8208, 10, -3 }, { -16349, 10, -4 }, { -31235, 10, -4 }, { -36616, 10, -4 }, { 68142, 10, -4 }, { 8208, 10, -3 }, { -72575, 10, -4 }, { -67194, 10, -4 }, { -4782, 10, -4 }, { 40682, 10, -4 }, { 56776, 10, -4 }, { 38729, 10, -4 }, { 53729, 10, -4 }, { 68729, 10, -4 }, { 14228, 10, -4 }, { 6785, 10, -4 }, { 12166, 10, -4 }, { 23734, 10, -4 }, { -272, 10, -3 }, { 2661, 10, -4 }, { 31177, 10, -4 }, { -14287, 10, -4 }, { -2173, 10, -3 }, { 43729, 10, -4 }, { 48729, 10, -4 }, { -19668, 10, -4 }, { 53729, 10, -4 }, { 58729, 10, -4 }, { -38678, 10, -4 }, { 43729, 10, -4 }, { 57389, 10, -4 }, { -48184, 10, -4 }, { 57389, 10, -4 }, { 6605, 10, -3 }, { -55627, 10, -4 }, { 6605, 10, -3 }, { 7471, 10, -3 }, { 7471, 10, -3 }, { 78029, 10, -4 }, { -65132, 10, -4 }, { 15507, 10, -4 }, { 11664, 10, -4 }, { 3865, 10, -4 }, { 1304, 10, -3 }, { 18363, 10, -4 }, { 28613, 10, -4 }, { 20813, 10, -4 }, { -3593, 10, -4 }, { -8916, 10, -4 }, { -2218, 10, -4 }, { 5581, 10, -4 }, { 26298, 10, -4 }, { 34097, 10, -4 }, { -23009, 10, -4 }, { -13601, 10, -4 }, { -1839, 10, -3 }, { -25735, 10, -4 }, { 40629, 10, -4 }, { -53063, 10, -4 }, { -45263, 10, -4 }, { 71829, 10, -4 }, { 71829, 10, -4 }, { 5202, 10, -3 }, { -50748, 10, -4 }, { -58547, 10, -4 }, { 80079, 10, -4 }, { 76742, 10, -4 }, { 83925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 25, 26, 29, 33, 33, 35, 36, 38, 39 }, aid2 { 26, 27, 27, 29, 26, 32, 30, 32, 5, 29, 30, 35, 36, 38, 40, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 953, 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 12 }, { 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 1 }, { 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 11 }, { 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 '00000371E07BB8204010000000000000000000000001624000003C58 8000000000005801FC00001E0450000001AD1CE1D70737FFBF4C1408A80127F37C0282D82D7138 B401D8396EDCB89F6E32E4F85EB7342A2CC613DEAA37D340000A00900004800040400120000900 008080000000000000'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 "sodium;4-[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxo l-5-yl)sulfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethoxy]-4-oxo-bu tanoate" }, { 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 "sodium;4-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxo l-5-yl)thio]-9-purinyl]ethyl]-1-piperidinyl]-1-oxopropan-2-yl]oxy-4-oxobutanoa te" }, { 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 "sodium;4-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-ben zodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-4 -oxobutanoate" }, { 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 "sodium;4-[(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxo l-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-oxobut anoate" }, { 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 "sodium;4-[(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzod ioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2- yl]oxy-4-oxidanylidene-butanoate" }, { 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 "sodium;4-[(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxo l-5-yl)thio]purin-9-yl]ethyl]piperidino]-2-keto-1-methyl-ethoxy]-4-keto-butyra te" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29BrN6O7S.Na/c1-14(40-21(36)3-2-20(34)35)25(3 7)32-7-4-15(5-8-32)6-9-33-24-22(23(28)29-12-30-24)31-26(33)41-19-11-18-17(10-1 6(19)27)38-13-39-18;/h10-12,14-15H,2-9,13H2,1H3,(H,34,35)(H2,28,29,30);/q;+1/p -1/t14-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DOSOXJFYPZAUFL-UQKRIMTDSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.08213" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28BrN6NaO7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "671.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5 )Br)N)OC(=O)CCC(=O)[O-].[Na+]" }, { 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](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4 )OCO5)Br)N)OC(=O)CCC(=O)[O-].[Na+]" }, { 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 { 2, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.08213" } }, count { heavy-atom 42, 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 2, tautomers -1 } } }