diff options
Diffstat (limited to '5x_cv/csv/MOU_hybrid.csv')
| -rw-r--r-- | 5x_cv/csv/MOU_hybrid.csv | 27 |
1 files changed, 0 insertions, 27 deletions
diff --git a/5x_cv/csv/MOU_hybrid.csv b/5x_cv/csv/MOU_hybrid.csv deleted file mode 100644 index b59795a..0000000 --- a/5x_cv/csv/MOU_hybrid.csv +++ /dev/null @@ -1,27 +0,0 @@ -SMILES,WD.unity,WK.unity,Weta2.unity,Wlambda2.unity,BCUTw-1l,Wlambda3.unity,BCUTp-1h,BCUTc-1h,BCUTp-1l,WA.unity,Wnu1.unity,Wlambda1.unity,WV.unity,WT.unity,Wnu2.unity,BCUTc-1l,BCUTw-1h,Wgamma1.unity,WG.unity,Wgamma2.unity,Weta3.unity,Weta1.unity,Wgamma3.unity -InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29%2Ft3%3F%2C4-%2C5-%2C6%3F%2Fm1%2Fs1, , , , , 11.9962921142578, , 9.42023468017578, 0.193983480334282, 4.30835771560669, , , , , , , -0.39361435174942, 16.0, , , , , , -InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3%2Ft15-%2C16%2B%2C17-%2C19-%2C20%2B%2C22%2B%2C23%3F%2C25%3F%2C26%2B%2C27%2B%2Fm0%2Fs1, , , , , 11.9961223602295, , 13.0450096130371, 0.15943406522274, 5.33250570297241, , , , , , , -0.415720492601395, 16.0008144378662, , , , , , -InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3%2Ft5%3F%2C7-%2C8-%2Fm0%2Fs1, , , , , 11.9985313415527, , 15.9030141830444, 0.272349834442139, 8.44173526763916, , , , , , , -0.16488279402256, 34.9749450683594, , , , , , -InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2, , , , , 11.9945430755615, , 11.133002281189, 0.121336556971073, 6.52089977264404, , , , , , , -0.284132987260818, 31.9720726013184, , , , , , -InChI%3D1S%2FC12H19N3O.ClH%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%3B%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29%3B1H, , , , , 11.8900003433228, , 9.11466121673584, 0.208146393299103, 2.72999620437622, , , , , , , -0.280020087957382, 34.9688529968262, , , , , , -InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H, , , , , 11.8500003814697, , 11.6361904144287, 0.274434119462967, 6.76730298995972, , , , , , , -0.139049023389816, 34.9708518981934, , , , , , -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, , , , , 11.9985237121582, , 9.7629337310791, 0.168600007891655, 6.6611008644104, , , , , , , -0.355713248252869, 34.9720077514648, , , , , , -InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3%2Fb6-5-, , , , , 11.9989995956421, , 7.84538078308105, 0.190624639391899, 3.63411474227905, , , , , , , -0.265907466411591, 16.0168704986572, , , , , , -InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29, , , , , 11.8500003814697, , 10.3081579208374, 0.258933156728745, 3.77535319328308, , , , , , , -0.331606537103653, 34.9698524475098, , , , , , -InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3%2Ft36-%2C37%3F%2C38%2B%2C39%2B%2C42%3F%2Fm1%2Fs1, , , , , 11.8500003814697, , 11.9354085922241, 0.264039188623428, 4.83676719665527, , , , , , , -0.312011808156967, 34.9718627929688, , , , , , -InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-17%298%2816%299-4-6%2814%295%2813%293%282-12%2918-7%284%2915%2Fh3-7%2C12-15H%2C2H2%2C1H3%2C%28H%2C9%2C16%29%2Ft3%3F%2C4%3F%2C5-%2C6-%2C7%2B%2Fm1%2Fs1, , , , , 11.9962921142578, , 9.17891597747803, 0.236602157354355, 3.27293038368225, , , , , , , -0.410327345132828, 16.0016536712646, , , , , , -InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29%2Ft12-%2Fm0%2Fs1, , , , , 11.9962062835693, , 10.3184604644775, 0.295294731855392, 4.10146331787109, , , , , , , -0.349721014499664, 34.9698524475098, , , , , , -InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3, , , , , 11.8500003814697, , 11.7756671905518, 0.145004853606224, 7.16275787353516, , , , , , , -0.155233517289162, 12.1502704620361, , , , , , -InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2, , , , , 11.9985237121582, , 15.5097017288208, 0.260110318660736, 6.51899480819702, , , , , , , -0.368371039628983, 34.9739608764648, , , , , , -InChI%3D1S%2F4C5H11NS2.H2Se%2Fc4%2A1-3-6%284-2%295%287%298%3B%2Fh4%2A3-4H2%2C1-2H3%2C%28H%2C7%2C8%29%3B1H2%2Fq%3B%3B%3B%3B%2B4%2Fp-4, , , , , 11.9984340667725, , 11.459981918335, 0.169073864817619, -4.03446983909816e-06, , , , , , , -0.263649582862854, 79.9165191650391, , , , , , -InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3%2Ft28-%2C32%2B%2C33%3F%2C34-%2C35%2B%2C36%2B%2C38%3F%2C39%3F%2Fm1%2Fs1, , , , , 11.8999996185303, , 12.7248973846436, 0.262490808963776, 4.8863673210144, , , , , , , -0.312112808227539, 34.969856262207, , , , , , -InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3, , , , , 11.8500003814697, , 11.5337781906128, 0.144980370998383, 4.86094284057617, , , , , , , -0.38668555021286, 15.9959239959717, , , , , , -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, , , , , 11.9985237121582, , 10.9507274627686, 0.192002266645432, 6.92423057556152, , , , , , , -0.354803889989853, 34.9739608764648, , , , , , -InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2C21%2B%2C22%2B%2C23%3F%2C24-%2Fm0%2Fs1, , , , , 11.996636390686, , 13.7884788513184, 0.26316225528717, 4.13779020309448, , , , , , , -0.387361347675323, 16.0033874511719, , , , , , -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2, , , , , 11.998706817627, , 6.16513395309448, 0.186238631606102, 4.77278184890747, , , , , , , -0.337501972913742, 34.9701538085938, , , , , , -InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29, , , , , 11.789999961853, , 5.55852365493774, 0.280083626508713, 4.01724195480347, , , , , , , -0.325632691383362, 15.9959173202515, , , , , , -InChI%3D1S%2FC2H8N2.2ClH%2Fc1-3-4-2%3B%3B%2Fh3-4H%2C1-2H3%3B2%2A1H, , , , , 11.9938325881958, , 5.24502801895142, 0.0392177030444145, 2.72900009155273, , , , , , , -0.30096709728241, 34.9698524475098, , , , , , -InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918, , , , , 11.9985313415527, , 17.4356994628906, 0.258296996355057, 9.81878471374512, , , , , , , -0.167082697153091, 34.9799118041992, , , , , , -InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3, , , , , 11.9938325881958, , 5.65266847610474, 0.0637092664837837, 2.85724782943726, , , , , , , -0.221048966050148, 15.9949159622192, , , , , , -InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920, , , , , 11.9985313415527, , 16.7189292907715, 0.258316993713379, 7.08480787277222, , , , , , , -0.293300956487656, 34.9779205322266, , , , , , -InChI%3D1S%2FC12H4Br6%2Fc13-7-3-11%2817%299%2815%291-5%287%296-2-10%2816%2912%2818%294-8%286%2914%2Fh1-4H, , , , , 11.9988374710083, , 13.4863948822021, 0.134597465395927, 8.49194526672363, , , , , , , -0.178140863776207, 78.9233703613281, , , , , ,
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