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SMILES,BCUTc-1l,BCUTw-1h,WV.unity,Wnu1.unity,Weta1.unity,WA.unity,WD.unity,WK.unity,Wlambda2.unity,BCUTw-1l,Wlambda3.unity,BCUTp-1h,Weta3.unity,Wgamma3.unity,Wgamma1.unity,Weta2.unity,Wgamma2.unity,BCUTc-1h,WG.unity,BCUTp-1l,Wlambda1.unity,WT.unity,Wnu2.unity
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3, -0.373798042535782, 15.9999399185181, , , , , , , , 11.8500003814697, , 11.1117944717407, , , , , , 0.272829115390778, , 4.87101793289185, , ,
InChI%3D1S%2FC6H14N2O%2Fc1-5%282%297-8%289%296%283%294%2Fh5-6H%2C1-4H3, -0.173078298568726, 15.9949169158936, , , , , , , , 11.8900003433228, , 7.3374810218811, , , , , , 0.149176046252251, , 4.27149534225464, , ,
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29%2Ft6-%2C7%2B%2C13%3F%2C15%3F%2Fm1%2Fs1, -0.360640078783035, 16.0000076293945, , , , , , , , 11.9961862564087, , 12.0779237747192, , , , , , 0.29502061009407, , 4.42415523529053, , ,
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2, -0.299131214618683, 15.9959239959717, , , , , , , , 11.994384765625, , 10.7106351852417, , , , , , 0.216415479779243, , 5.47773885726929, , ,
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H, -0.355713248252869, 34.9720077514648, , , , , , , , 11.9985237121582, , 9.7629337310791, , , , , , 0.168600007891655, , 6.6611008644104, , ,
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3, -0.302606374025345, 34.9701538085938, , , , , , , , 11.9985771179199, , 8.25900745391846, , , , , , 0.105477936565876, , 5.33647203445435, , ,
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3%2Ft8-%2C9%2B%2C17%3F%2Fm0%2Fs1, -0.391777664422989, 15.9999399185181, , , , , , , , 11.8500003814697, , 11.1296720504761, , , , , , 0.268280506134033, , 4.98340892791748, , ,
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-7-8%289%296-4-2%2Fh3-6H2%2C1-2H3, -0.176133304834366, 15.9949169158936, , , , , , , , 11.8900003433228, , 6.62318468093872, , , , , , 0.0796229243278503, , 4.0357141494751, , ,
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3, -0.171566173434258, 15.9949178695679, , , , , , , , 11.8500003814697, , 8.68672561645508, , , , , , 0.12883323431015, , 3.21169590950012, , ,
InChI%3D1S%2FC12H2Cl6O2%2Fc13-3-1-5-11%289%2817%297%283%2915%2920-12-6%2819-5%292-4%2814%298%2816%2910%2812%2918%2Fh1-2H, -0.354803889989853, 34.9739608764648, , , , , , , , 11.9985237121582, , 10.9507274627686, , , , , , 0.192002266645432, , 6.92423057556152, , ,
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2, -0.337501972913742, 34.9701538085938, , , , , , , , 11.998706817627, , 6.16513395309448, , , , , , 0.186238631606102, , 4.77278184890747, , ,
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29%2Ft33-%2C34-%2C36-%2C37-%2C42%2B%2C43%2B%2C44%3F%2C45%3F%2C48-%2C49-%2Fm0%2Fs1, -0.371609270572662, 16.010555267334, , , , , , , , 11.9960718154907, , 12.0862922668457, , , , , , 0.281885534524918, , 5.48221683502197, , ,
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