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0 | 5.747,-0.427,-0.671,5.060,-0.873,0.499,3.734,-0.527,0.443,3.289,0.676,0.992,4.387,1.787,1.733,1.927,1.010,0.967,0.965,0.147,0.415,-0.424,0.495,0.390,-0.941,1.735,0.687,-0.375,2.783,0.955,-2.313,1.680,0.613,-2.789,0.433,0.078,-3.867,-0.191,0.954,-4.535,-1.294,0.151,-4.679,-0.621,-1.523,-3.331,0.587,-1.344,-1.468,-0.358,0.077,-1.417,-1.555,-0.181,1.430,-1.073,-0.103,2.791,-1.411,-0.082,3.258,-2.949,-0.722 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
1 | 5.747,-0.427,-0.671,5.060,-0.873,0.499,3.734,-0.527,0.443,3.289,0.676,0.992,4.387,1.787,1.733,1.927,1.010,0.967,0.965,0.147,0.415,-0.424,0.495,0.390,-0.941,1.735,0.687,-0.375,2.783,0.955,-2.313,1.680,0.613,-2.789,0.433,0.078,-3.867,-0.191,0.954,-4.535,-1.294,0.151,-4.679,-0.621,-1.523,-3.331,0.587,-1.344,-1.468,-0.358,0.077,-1.417,-1.555,-0.181,1.430,-1.073,-0.103,2.791,-1.411,-0.082,3.258,-2.949,-0.722 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
2 | 5.690,-0.673,-0.593,5.063,0.611,-0.576,3.735,0.497,-0.253,3.315,0.607,1.072,4.446,0.844,2.359,1.952,0.530,1.397,0.967,0.358,0.410,-0.423,0.278,0.744,-0.964,0.539,1.982,-0.436,0.934,3.009,-2.319,0.305,1.938,-2.793,0.050,0.605,-3.662,-1.200,0.536,-4.378,-1.191,-0.804,-4.849,0.538,-1.063,-3.579,1.233,0.038,-1.441,-0.102,-0.114,-1.348,-0.494,-1.271,1.409,0.283,-0.921,2.771,0.362,-1.251,3.207,0.302,-2.923 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
3 | 5.853,0.184,-0.411,5.189,-0.675,0.518,3.828,-0.579,0.379,3.137,-1.449,-0.463,3.965,-2.647,-1.396,1.740,-1.375,-0.574,0.988,-0.446,0.165,-0.437,-0.371,0.045,-1.232,-1.280,-0.620,-0.940,-2.334,-1.163,-2.540,-0.852,-0.577,-2.707,0.281,0.290,-3.463,1.427,-0.368,-4.933,1.037,-0.381,-5.209,0.115,1.160,-3.446,-0.052,1.583,-1.244,0.616,0.584,-0.917,1.612,1.219,1.702,0.401,1.030,3.098,0.330,1.145,3.876,1.388,2.271 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
4 | 5.856,0.703,0.247,5.139,0.434,-0.959,3.806,0.244,-0.698,2.912,1.312,-0.761,3.448,2.915,-1.124,1.542,1.110,-0.534,1.020,-0.164,-0.253,-0.377,-0.372,-0.018,-0.940,-1.538,0.456,-0.411,-2.568,0.843,-2.309,-1.394,0.495,-2.717,-0.044,0.224,-3.784,0.047,-0.859,-5.098,-0.375,-0.220,-5.032,0.237,1.489,-3.266,0.680,1.449,-1.379,0.565,-0.202,-1.287,1.716,-0.613,1.935,-1.231,-0.226,3.305,-1.035,-0.455,4.339,-2.420,-0.443 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
5 | 5.876,-0.228,0.608,5.190,-0.181,-0.645,3.832,-0.212,-0.454,3.143,-1.424,-0.450,3.968,-2.930,-0.653,1.749,-1.451,-0.293,0.997,-0.270,-0.156,-0.425,-0.305,0.004,-1.171,-1.438,0.254,-0.814,-2.585,0.469,-2.506,-1.101,0.283,-2.704,0.321,0.240,-3.692,0.751,-0.837,-5.083,0.427,-0.314,-5.016,0.726,1.477,-3.205,0.902,1.558,-1.274,0.788,-0.039,-0.999,1.964,-0.242,1.708,0.941,-0.199,3.102,0.972,-0.353,3.879,2.516,-0.418 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
6 | 5.902,0.130,0.110,5.087,1.068,0.816,3.758,0.835,0.571,3.102,1.488,-0.473,3.938,2.588,-1.512,1.734,1.276,-0.698,0.973,0.424,0.122,-0.424,0.213,-0.114,-1.111,0.617,-1.239,-0.706,1.137,-2.266,-2.443,0.302,-1.090,-2.679,-0.506,0.074,-3.785,0.045,0.964,-5.106,-0.289,0.287,-4.858,-1.909,-0.498,-3.053,-1.947,-0.256,-1.299,-0.449,0.730,-1.075,-0.950,1.825,1.645,-0.196,1.188,3.014,0.011,1.416,3.742,-0.780,2.770 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
7 | 5.704,0.578,1.347,5.179,-0.503,0.574,3.839,-0.325,0.340,2.890,-0.867,1.205,3.357,-1.752,2.615,1.519,-0.717,0.944,1.054,-0.042,-0.197,-0.345,0.113,-0.462,-0.888,0.580,-1.640,-0.349,0.880,-2.692,-2.257,0.651,-1.508,-2.712,0.049,-0.285,-3.650,0.950,0.508,-5.001,0.902,-0.188,-5.172,-0.796,-0.811,-3.442,-1.273,-0.498,-1.373,-0.189,0.415,-1.302,-0.601,1.567,2.029,0.468,-1.072,3.400,0.322,-0.815,4.517,0.963,-1.968 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
8 | 5.764,1.072,0.379,5.188,-0.191,0.720,3.843,-0.198,0.454,3.364,-0.646,-0.777,4.441,-1.166,-2.026,1.985,-0.690,-1.032,1.041,-0.305,-0.064,-0.365,-0.347,-0.332,-0.951,-0.925,-1.438,-0.453,-1.562,-2.352,-2.311,-0.718,-1.386,-2.723,-0.149,-0.133,-3.610,1.077,-0.299,-4.992,0.573,-0.689,-5.217,-0.987,0.215,-3.483,-1.129,0.755,-1.359,0.175,0.479,-1.245,0.789,1.533,1.545,0.115,1.178,2.923,0.158,1.440,3.436,0.650,3.016 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
9 | 5.890,-0.400,-0.025,5.168,0.681,-0.619,3.816,0.463,-0.537,3.136,-0.180,-1.570,3.965,-0.752,-2.975,1.747,-0.368,-1.501,0.992,0.097,-0.410,-0.425,-0.098,-0.346,-1.156,-0.913,-1.185,-0.784,-1.673,-2.064,-2.491,-0.803,-0.869,-2.700,-0.044,0.333,-3.722,1.072,0.160,-5.095,0.418,0.160,-4.980,-0.965,1.333,-3.168,-0.894,1.510,-1.282,0.474,0.578,-1.022,1.258,1.484,1.692,0.773,0.603,3.082,0.961,0.539,3.845,1.828,1.826 | COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl | pretrain | rdkit | train |
0 | 3.542,2.524,1.148,3.152,1.674,0.078,2.171,0.750,0.327,1.500,0.604,1.548,0.492,-0.366,1.727,-0.159,-0.467,3.079,0.176,-1.205,0.645,-1.066,-2.493,0.757,-0.987,-3.082,2.078,-0.948,-3.332,-0.419,-2.527,-1.665,0.674,-2.686,-0.763,-0.392,-2.743,-1.155,-1.718,-2.867,-0.160,-2.683,-2.931,1.170,-2.283,-2.875,1.452,-0.926,-2.757,0.510,0.034,0.856,-1.071,-0.577,1.845,-0.093,-0.746,2.552,0.033,-2.068 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
1 | 3.542,2.524,1.148,3.152,1.674,0.078,2.171,0.750,0.327,1.500,0.604,1.548,0.492,-0.366,1.727,-0.159,-0.467,3.079,0.176,-1.205,0.645,-1.066,-2.493,0.757,-0.987,-3.082,2.078,-0.948,-3.332,-0.419,-2.527,-1.665,0.674,-2.686,-0.763,-0.392,-2.743,-1.155,-1.718,-2.867,-0.160,-2.683,-2.931,1.170,-2.283,-2.875,1.452,-0.926,-2.757,0.510,0.034,0.856,-1.071,-0.577,1.845,-0.093,-0.746,2.552,0.033,-2.068 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
2 | -5.267,0.811,-1.201,-4.647,-0.143,-0.349,-3.306,-0.001,-0.107,-2.495,1.002,-0.654,-1.119,1.079,-0.362,-0.323,2.201,-0.971,-0.569,0.127,0.514,1.161,0.149,0.972,1.374,-0.890,1.957,1.525,1.523,1.247,1.872,-0.368,-0.468,3.285,-0.415,-0.451,4.100,0.682,-0.227,5.477,0.497,-0.310,5.977,-0.759,-0.634,5.073,-1.782,-0.873,3.732,-1.634,-0.803,-1.377,-0.876,1.070,-2.742,-0.950,0.760,-3.589,-2.034,1.371 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
3 | -4.719,1.123,-0.465,-3.856,0.192,-1.106,-2.679,-0.118,-0.475,-2.261,0.417,0.749,-1.031,0.053,1.334,-0.669,0.655,2.663,-0.224,-0.881,0.661,1.324,-1.464,1.335,1.107,-1.725,2.746,1.860,-2.516,0.495,2.347,-0.143,1.278,2.923,0.226,0.051,4.227,0.698,0.020,4.741,1.143,-1.195,3.930,1.122,-2.323,2.631,0.664,-2.184,2.109,0.231,-1.016,-0.644,-1.428,-0.561,-1.863,-1.048,-1.139,-2.282,-1.643,-2.455 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
4 | -4.627,-1.645,-0.307,-3.548,-1.598,0.618,-2.561,-0.675,0.393,-2.510,0.193,-0.704,-1.459,1.117,-0.864,-1.485,2.027,-2.062,-0.431,1.135,0.094,0.982,2.221,-0.077,0.654,3.418,0.668,1.356,2.278,-1.474,2.197,1.457,0.763,3.004,0.460,0.191,2.610,-0.442,-0.785,3.504,-1.443,-1.157,4.740,-1.523,-0.528,5.027,-0.599,0.462,4.178,0.380,0.845,-0.485,0.278,1.205,-1.543,-0.629,1.359,-1.575,-1.541,2.556 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
5 | -4.242,0.347,-2.429,-3.759,0.722,-1.146,-2.629,0.097,-0.687,-1.912,-0.880,-1.390,-0.753,-1.476,-0.854,-0.057,-2.535,-1.663,-0.328,-1.075,0.425,1.089,-1.804,1.232,1.015,-3.237,1.018,1.200,-1.295,2.584,2.407,-1.288,0.342,2.879,0.025,0.512,4.243,0.273,0.476,4.677,1.594,0.555,3.737,2.614,0.645,2.397,2.266,0.641,1.952,0.994,0.561,-1.048,-0.104,1.137,-2.193,0.491,0.587,-2.939,1.536,1.370 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
6 | -4.481,1.578,1.020,-3.775,1.227,-0.162,-2.663,0.436,-0.024,-2.170,-0.047,1.195,-1.014,-0.852,1.257,-0.566,-1.350,2.603,-0.363,-1.178,0.055,1.071,-2.242,0.005,0.811,-3.355,0.898,1.437,-2.508,-1.371,2.290,-1.360,0.735,2.921,-0.333,0.013,4.283,-0.123,0.168,4.865,0.958,-0.489,4.065,1.799,-1.253,2.710,1.525,-1.320,2.122,0.485,-0.689,-0.860,-0.705,-1.169,-2.002,0.106,-1.217,-2.505,0.607,-2.543 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
7 | -5.108,0.175,1.908,-4.605,-0.298,0.665,-3.290,-0.042,0.374,-2.399,0.631,1.219,-1.057,0.851,0.851,-0.170,1.604,1.805,-0.626,0.389,-0.405,1.050,0.639,-0.982,1.427,1.999,-0.662,1.132,0.142,-2.339,1.884,-0.448,0.004,3.286,-0.459,-0.176,4.108,0.637,0.021,5.480,0.457,-0.127,5.971,-0.806,-0.441,5.064,-1.845,-0.583,3.728,-1.702,-0.443,-1.516,-0.280,-1.259,-2.845,-0.504,-0.875,-3.781,-1.223,-1.808 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
8 | -3.730,-0.359,-2.459,-3.203,0.515,-1.470,-2.217,0.026,-0.652,-1.667,-1.258,-0.740,-0.646,-1.688,0.133,-0.131,-3.092,-0.020,-0.192,-0.793,1.117,1.080,-1.232,2.302,0.891,-2.618,2.674,1.112,-0.205,3.324,2.510,-1.149,1.421,2.741,0.032,0.695,2.945,1.264,1.291,3.127,2.364,0.460,3.101,2.186,-0.919,2.899,0.905,-1.412,2.721,-0.183,-0.631,-0.751,0.491,1.218,-1.754,0.911,0.334,-2.329,2.295,0.460 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
9 | -4.644,1.429,0.002,-3.678,1.138,-0.998,-2.601,0.371,-0.635,-2.381,-0.143,0.650,-1.244,-0.921,0.950,-1.097,-1.455,2.347,-0.328,-1.188,-0.082,1.114,-2.213,0.164,0.694,-3.364,0.942,1.790,-2.422,-1.100,2.107,-1.329,1.177,2.852,-0.261,0.647,4.136,-0.023,1.113,4.816,1.095,0.638,4.183,1.942,-0.263,2.888,1.637,-0.644,2.206,0.562,-0.194,-0.550,-0.684,-1.373,-1.677,0.100,-1.656,-1.883,0.635,-3.046 | COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C | pretrain | rdkit | train |
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2 | -4.759,-4.835,1.258,-3.720,-3.773,1.051,-2.840,-3.844,-0.038,-1.889,-2.842,-0.251,-1.812,-1.752,0.618,-0.828,-0.687,0.429,-0.781,0.376,1.254,0.177,1.540,1.152,0.877,1.714,-0.149,-0.040,2.164,-1.221,-0.653,3.513,-1.046,-0.283,4.786,-1.430,-1.300,5.655,-0.964,-2.229,4.857,-0.338,-1.850,3.556,-0.394,2.015,2.635,0.001,3.173,2.006,0.695,3.615,2.282,1.908,4.723,1.499,2.105,4.980,0.762,1.035,3.996,1.050,0.161,4.019,0.484,-1.173,3.172,-0.756,-1.332,3.198,-1.797,-0.391,2.466,-2.967,-0.603,1.713,-3.120,-1.763,1.680,-2.099,-2.710,2.407,-0.927,-2.498,-1.736,0.452,2.408,-1.719,1.386,3.205,-2.635,-0.571,2.550,-2.703,-1.671,1.691,-3.654,-2.668,1.910 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
3 | 7.797,1.344,-1.528,6.385,0.960,-1.194,5.862,-0.264,-1.632,4.539,-0.615,-1.351,3.720,0.262,-0.637,2.332,-0.072,-0.322,1.553,0.775,0.375,0.113,0.550,0.772,-0.437,-0.782,0.473,0.001,-1.780,1.471,-0.265,-3.183,1.039,-1.191,-4.130,1.427,-0.934,-5.283,0.647,0.131,-4.968,-0.163,0.547,-3.696,0.068,-1.902,-0.755,0.280,-2.719,-0.401,1.478,-2.950,-1.166,2.530,-3.762,-0.448,3.367,-4.046,0.736,2.850,-3.413,0.768,1.662,-3.514,1.947,0.825,-4.355,1.714,-0.407,-3.845,2.021,-1.678,-4.620,1.819,-2.821,-5.915,1.318,-2.708,-6.440,1.025,-1.451,-5.668,1.227,-0.306,2.105,2.100,0.804,1.409,2.918,1.401,3.411,2.369,0.496,4.237,1.490,-0.211,5.558,1.845,-0.490 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
4 | -6.188,4.101,-0.569,-5.198,3.050,-0.161,-4.636,3.066,1.123,-3.691,2.106,1.498,-3.291,1.127,0.588,-2.304,0.108,0.943,-1.902,-0.813,0.048,-0.899,-1.888,0.381,0.434,-1.700,-0.226,1.289,-2.880,-0.014,0.906,-4.053,-0.852,0.244,-4.204,-2.054,0.212,-5.592,-2.325,0.862,-6.201,-1.278,1.292,-5.276,-0.381,1.109,-0.452,0.176,1.521,-0.359,1.608,0.733,-0.338,2.667,1.551,-0.235,3.762,2.822,-0.181,3.400,2.812,-0.238,2.055,4.060,-0.215,1.319,4.279,1.095,0.601,4.536,1.111,-0.779,4.749,2.318,-1.447,4.718,3.520,-0.744,4.480,3.517,0.629,4.268,2.312,1.299,-2.515,-0.839,-1.317,-2.230,-1.691,-2.153,-3.432,0.138,-1.607,-3.839,1.120,-0.697,-4.783,2.074,-1.077 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
5 | 4.558,2.747,-3.386,3.819,1.826,-2.462,3.934,1.961,-1.072,3.246,1.097,-0.214,2.439,0.091,-0.738,1.687,-0.814,0.127,0.894,-1.770,-0.392,0.091,-2.709,0.470,-1.058,-2.032,1.111,-1.489,-2.775,2.316,-0.544,-2.588,3.460,0.050,-3.463,4.348,0.819,-2.673,5.237,0.659,-1.371,4.828,-0.172,-1.306,3.757,-2.173,-1.889,0.153,-3.269,-1.020,0.670,-4.514,-1.388,0.914,-5.155,-0.277,1.402,-4.329,0.756,1.477,-3.153,0.306,0.996,-2.000,1.180,0.953,-1.983,2.023,-0.300,-2.728,3.209,-0.370,-2.716,3.987,-1.529,-1.965,3.586,-2.632,-1.225,2.408,-2.577,-1.238,1.628,-1.420,0.804,-1.943,-1.873,0.095,-2.805,-2.380,1.525,-1.073,-2.648,2.333,-0.053,-2.126,3.016,0.806,-2.986 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
6 | 5.918,-4.231,0.877,4.834,-3.207,0.704,3.876,-3.010,1.707,2.884,-2.035,1.565,2.848,-1.237,0.419,1.827,-0.207,0.233,1.795,0.555,-0.878,0.789,1.643,-1.187,-0.365,1.705,-0.262,-0.934,3.063,-0.201,-0.126,3.984,0.652,0.754,3.803,1.702,1.176,5.092,2.102,0.524,5.980,1.278,-0.273,5.318,0.401,-1.393,0.688,-0.569,-2.286,0.964,-1.735,-1.936,1.316,-2.957,-3.096,1.451,-3.675,-4.152,1.184,-2.923,-3.655,0.865,-1.715,-4.554,0.543,-0.624,-4.438,-0.896,-0.182,-4.555,-1.950,-1.103,-4.457,-3.276,-0.679,-4.255,-3.566,0.668,-4.154,-2.531,1.595,-4.252,-1.203,1.175,2.843,0.359,-1.932,2.875,1.046,-2.949,3.777,-0.619,-1.717,3.812,-1.424,-0.575,4.804,-2.396,-0.438 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
7 | -8.187,1.059,1.478,-6.727,0.899,1.171,-5.980,-0.112,1.792,-4.613,-0.247,1.535,-3.975,0.636,0.662,-2.547,0.526,0.367,-1.938,1.382,-0.476,-0.474,1.359,-0.860,0.247,0.134,-0.446,0.041,-0.949,-1.427,0.476,-2.274,-0.895,-0.005,-3.096,0.104,0.835,-4.235,0.125,1.774,-4.036,-0.860,1.572,-2.843,-1.477,1.678,0.399,-0.180,2.512,0.785,-1.355,2.255,1.718,-2.253,3.310,1.723,-3.127,4.216,0.822,-2.781,3.731,0.240,-1.669,4.485,-0.810,-1.014,5.030,-0.377,0.325,4.727,-1.112,1.482,5.232,-0.720,2.723,6.053,0.401,2.820,6.373,1.130,1.678,5.870,0.742,0.436,-2.737,2.479,-1.112,-2.225,3.295,-1.871,-4.072,2.540,-0.812,-4.716,1.653,0.055,-6.081,1.793,0.307 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
8 | 7.406,-1.924,-0.146,5.969,-1.533,0.041,4.958,-2.499,-0.042,3.619,-2.150,0.162,3.281,-0.829,0.461,1.894,-0.425,0.684,1.577,0.851,0.977,0.165,1.333,1.218,-0.836,0.755,0.288,-0.667,1.266,-1.094,-0.941,2.718,-1.297,-0.157,3.853,-1.243,-1.011,4.943,-1.536,-2.257,4.406,-1.758,-2.224,3.056,-1.619,-2.211,1.006,0.770,-2.559,0.166,1.951,-2.817,0.586,3.175,-3.086,-0.534,3.920,-2.995,-1.629,3.182,-2.673,-1.198,1.947,-2.438,-2.150,0.881,-3.512,-2.113,-0.178,-3.167,-1.931,-1.526,-4.153,-1.903,-2.513,-5.492,-2.067,-2.167,-5.847,-2.265,-0.835,-4.864,-2.293,0.154,2.661,1.879,1.069,2.421,3.058,1.306,3.946,1.454,0.862,4.290,0.133,0.558,5.628,-0.211,0.356 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
9 | -6.359,2.282,2.708,-5.099,1.846,2.019,-4.425,0.691,2.441,-3.268,0.261,1.785,-2.778,0.977,0.691,-1.572,0.559,-0.021,-1.111,1.250,-1.080,0.121,0.921,-1.893,0.720,-0.415,-1.632,-0.063,-1.445,-2.369,0.079,-2.803,-1.773,-0.338,-3.374,-0.587,0.131,-4.710,-0.601,0.786,-4.873,-1.798,0.741,-3.727,-2.524,2.128,-0.391,-2.108,2.971,-1.531,-1.657,3.702,-2.321,-2.422,4.350,-3.188,-1.578,4.049,-2.935,-0.314,3.190,-1.898,-0.356,2.651,-1.349,0.871,3.192,0.027,1.177,4.573,0.252,1.292,5.062,1.528,1.578,4.178,2.589,1.762,2.805,2.377,1.665,2.314,1.102,1.380,-1.840,2.480,-1.530,-1.443,3.147,-2.481,-2.966,2.833,-0.837,-3.458,2.121,0.261,-4.613,2.555,0.912 | Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 | pretrain | rdkit | train |
0 | 7.638,1.979,-1.055,6.462,2.262,-0.305,5.483,1.308,-0.296,4.362,1.635,0.469,3.287,0.751,0.568,3.327,-0.483,-0.094,2.165,-1.358,0.079,0.922,-0.995,0.059,0.266,-2.170,0.318,-1.053,-2.380,0.420,-2.116,-1.372,0.268,-2.044,-0.343,-0.683,-3.083,0.583,-0.818,-3.095,1.623,-1.712,-1.985,1.746,-2.590,-4.208,0.464,0.013,-5.259,1.343,-0.141,-5.075,2.468,0.716,-4.320,-0.582,0.944,-5.473,-0.615,1.686,-5.694,-1.756,2.502,-3.265,-1.491,1.066,1.244,-3.274,0.520,1.044,-4.444,0.777,2.443,-2.651,0.357,4.440,-0.806,-0.881,4.552,-2.391,-1.924,5.517,0.089,-0.974 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
1 | 7.638,1.979,-1.055,6.462,2.262,-0.305,5.483,1.308,-0.296,4.362,1.635,0.469,3.287,0.751,0.568,3.327,-0.483,-0.094,2.165,-1.358,0.079,0.922,-0.995,0.059,0.266,-2.170,0.318,-1.053,-2.380,0.420,-2.116,-1.372,0.268,-2.044,-0.343,-0.683,-3.083,0.583,-0.818,-3.095,1.623,-1.712,-1.985,1.746,-2.590,-4.208,0.464,0.013,-5.259,1.343,-0.141,-5.075,2.468,0.716,-4.320,-0.582,0.944,-5.473,-0.615,1.686,-5.694,-1.756,2.502,-3.265,-1.491,1.066,1.244,-3.274,0.520,1.044,-4.444,0.777,2.443,-2.651,0.357,4.440,-0.806,-0.881,4.552,-2.391,-1.924,5.517,0.089,-0.974 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
2 | 6.558,3.619,-1.057,6.679,2.344,-0.436,5.590,1.520,-0.488,4.365,1.818,-1.082,3.331,0.877,-1.062,3.516,-0.374,-0.456,2.378,-1.297,-0.501,1.135,-0.988,-0.314,0.497,-2.183,-0.518,-0.815,-2.444,-0.461,-1.884,-1.478,-0.155,-1.734,-0.480,0.819,-2.778,0.404,1.106,-2.714,1.414,2.032,-1.429,1.744,2.542,-3.999,0.253,0.430,-5.023,1.141,0.678,-5.848,0.643,1.730,-4.171,-0.737,-0.551,-5.399,-0.782,-1.160,-5.547,-1.652,-2.274,-3.112,-1.606,-0.825,1.484,-3.241,-0.869,1.298,-4.413,-1.128,2.669,-2.572,-0.844,4.737,-0.667,0.159,5.069,-2.273,1.117,5.768,0.280,0.133 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
3 | 7.123,1.077,2.262,6.977,0.100,1.238,5.777,0.055,0.587,4.675,0.870,0.842,3.503,0.716,0.095,3.425,-0.249,-0.920,2.160,-0.323,-1.657,0.973,-0.241,-1.147,0.169,-0.311,-2.254,-1.169,-0.265,-2.312,-2.088,-0.127,-1.170,-3.254,0.636,-1.340,-4.177,0.775,-0.299,-5.336,1.504,-0.372,-5.524,2.323,-1.517,-3.933,0.114,0.916,-4.816,0.277,1.962,-5.803,-0.752,1.925,-2.769,-0.648,1.110,-2.624,-1.237,2.339,-1.353,-1.798,2.642,-1.864,-0.777,0.053,0.996,-0.423,-3.487,0.644,-0.495,-4.647,2.267,-0.411,-3.002,4.522,-1.082,-1.164,4.498,-2.505,-2.422,5.692,-0.920,-0.412 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
4 | 7.741,-0.921,-1.677,6.572,-1.614,-1.256,5.546,-0.862,-0.757,4.433,-1.598,-0.345,3.313,-0.957,0.187,3.299,0.437,0.322,2.092,1.026,0.906,0.870,0.692,0.641,0.152,1.500,1.483,-1.178,1.572,1.633,-2.186,0.780,0.908,-3.350,0.395,1.593,-4.355,-0.330,0.947,-5.517,-0.755,1.537,-5.806,-0.270,2.841,-4.179,-0.677,-0.403,-5.181,-1.358,-1.059,-4.951,-2.763,-0.963,-3.039,-0.273,-1.117,-2.988,-0.641,-2.437,-1.862,-0.216,-3.192,-2.051,0.457,-0.451,1.070,2.340,2.301,0.808,3.161,3.156,2.301,1.956,1.865,4.403,1.182,-0.110,4.447,3.082,-0.093,5.526,0.529,-0.643 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
5 | 6.894,1.207,3.955,5.512,1.546,3.937,4.837,1.352,2.765,3.490,1.718,2.804,2.682,1.576,1.675,3.220,1.070,0.484,2.306,0.971,-0.657,1.081,0.553,-0.624,0.677,0.713,-1.923,-0.519,0.443,-2.461,-1.694,-0.101,-1.758,-1.583,-1.073,-0.753,-2.720,-1.589,-0.125,-2.700,-2.531,0.871,-1.453,-2.763,1.514,-3.985,-1.150,-0.546,-5.112,-1.626,0.088,-5.586,-2.792,-0.584,-4.121,-0.175,-1.548,-5.403,0.193,-1.869,-5.567,1.306,-2.735,-2.969,0.332,-2.156,1.780,1.291,-2.739,1.798,1.581,-3.918,2.786,1.433,-1.833,4.564,0.680,0.447,5.369,-0.134,-1.071,5.370,0.828,1.586 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
6 | 6.896,-2.875,0.991,6.856,-1.786,0.076,5.711,-1.041,0.045,4.572,-1.257,0.819,3.465,-0.412,0.685,3.491,0.661,-0.217,2.289,1.498,-0.273,1.064,1.078,-0.248,0.350,2.247,-0.268,-0.980,2.408,-0.246,-1.988,1.335,-0.199,-3.157,1.550,0.548,-4.161,0.579,0.603,-5.330,0.699,1.309,-5.450,1.805,2.193,-3.994,-0.610,-0.127,-4.958,-1.591,-0.046,-5.912,-1.416,-1.092,-2.829,-0.849,-0.873,-2.763,-2.049,-1.534,-1.505,-2.417,-2.084,-1.842,0.139,-0.918,1.272,3.416,-0.285,1.012,4.603,-0.294,2.501,2.833,-0.276,4.624,0.867,-1.010,4.735,2.205,-2.352,5.729,0.018,-0.868 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
7 | 7.829,1.432,-0.150,6.565,1.862,-0.642,5.532,0.970,-0.576,4.323,1.443,-1.088,3.184,0.636,-1.085,3.248,-0.667,-0.574,2.013,-1.453,-0.627,0.822,-1.029,-0.346,0.047,-2.128,-0.606,-1.282,-2.255,-0.490,-2.226,-1.215,-0.045,-1.916,-0.309,0.980,-2.845,0.648,1.397,-2.627,1.577,2.382,-1.376,1.537,3.055,-4.103,0.687,0.773,-5.044,1.598,1.205,-4.928,2.803,0.451,-4.450,-0.235,-0.228,-5.713,-0.120,-0.749,-6.155,-1.145,-1.627,-3.502,-1.179,-0.632,0.891,-3.253,-1.095,0.565,-4.372,-1.434,2.143,-2.718,-1.085,4.453,-1.139,-0.039,4.627,-2.839,0.793,5.593,-0.320,-0.047 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
8 | 6.821,2.439,-1.799,6.679,1.028,-1.918,5.557,0.468,-1.374,4.530,1.153,-0.726,3.434,0.450,-0.216,3.360,-0.945,-0.340,2.180,-1.592,0.241,0.961,-1.161,0.174,0.277,-2.091,0.913,-1.034,-2.136,1.184,-2.053,-1.174,0.732,-3.113,-0.867,1.601,-4.124,0.016,1.214,-5.189,0.381,1.998,-5.385,-0.336,3.209,-4.060,0.603,-0.061,-5.073,1.445,-0.466,-4.737,2.793,-0.140,-3.029,0.284,-0.959,-3.084,0.891,-2.188,-2.096,0.528,-3.142,-2.032,-0.607,-0.552,1.215,-3.114,1.453,0.984,-4.076,2.156,2.421,-2.702,0.975,4.378,-1.632,-1.009,4.332,-3.499,-1.351,5.472,-0.921,-1.516 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
9 | 7.696,-1.959,-1.332,6.438,-1.779,-1.972,5.498,-1.043,-1.305,4.291,-0.887,-1.990,3.244,-0.156,-1.426,3.399,0.437,-0.167,2.257,1.201,0.342,1.011,0.856,0.272,0.373,1.929,0.836,-0.941,2.114,1.016,-2.017,1.181,0.640,-1.883,-0.210,0.769,-2.934,-1.066,0.430,-2.883,-2.434,0.516,-1.597,-3.023,0.656,-4.149,-0.511,-0.003,-5.180,-1.347,-0.372,-6.011,-1.613,0.756,-4.305,0.878,-0.143,-5.528,1.309,-0.591,-5.653,2.684,-0.927,-3.238,1.714,0.195,1.363,2.967,1.235,1.179,4.050,1.752,2.550,2.413,0.866,4.598,0.264,0.534,4.877,0.915,2.298,5.647,-0.471,-0.041 | COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1 | pretrain | rdkit | train |
0 | -5.780,-1.469,0.580,-4.589,-1.448,-0.326,-3.769,-0.316,-0.425,-2.651,-0.308,-1.277,-1.766,0.909,-1.357,-1.113,1.157,-0.095,-0.255,2.221,0.047,-0.027,3.032,-0.849,0.523,2.258,1.368,-0.406,2.219,2.575,1.414,1.086,1.423,2.418,1.062,0.625,2.754,2.019,-0.360,4.003,1.524,-1.377,3.432,1.171,-2.653,5.132,2.404,-1.207,4.286,0.065,-0.475,5.266,-0.878,-0.725,5.329,-1.979,0.133,4.424,-2.106,1.205,3.443,-1.135,1.434,3.390,-0.043,0.581,-2.365,-1.448,-2.041,-3.181,-2.575,-1.955,-4.281,-2.566,-1.103,-5.051,-3.661,-1.030 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
1 | -5.780,-1.469,0.580,-4.589,-1.448,-0.326,-3.769,-0.316,-0.425,-2.651,-0.308,-1.277,-1.766,0.909,-1.357,-1.113,1.157,-0.095,-0.255,2.221,0.047,-0.027,3.032,-0.849,0.523,2.258,1.368,-0.406,2.219,2.575,1.414,1.086,1.423,2.418,1.062,0.625,2.754,2.019,-0.360,4.003,1.524,-1.377,3.432,1.171,-2.653,5.132,2.404,-1.207,4.286,0.065,-0.475,5.266,-0.878,-0.725,5.329,-1.979,0.133,4.424,-2.106,1.205,3.443,-1.135,1.434,3.390,-0.043,0.581,-2.365,-1.448,-2.041,-3.181,-2.575,-1.955,-4.281,-2.566,-1.103,-5.051,-3.661,-1.030 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
2 | -6.022,1.902,0.909,-5.458,0.639,0.331,-4.155,0.592,-0.183,-3.640,-0.596,-0.731,-2.225,-0.644,-1.244,-1.302,-0.911,-0.166,0.056,-0.950,-0.387,0.546,-0.803,-1.507,0.901,-1.228,0.866,1.433,-2.654,0.880,1.964,-0.227,1.055,2.923,-0.060,0.227,3.116,-0.720,-1.008,4.423,-0.127,-1.889,3.923,0.604,-3.027,5.444,-1.145,-1.967,4.870,1.008,-0.650,5.947,1.875,-0.680,6.143,2.690,0.436,5.272,2.618,1.539,4.192,1.728,1.543,4.006,0.919,0.432,-4.443,-1.748,-0.749,-5.742,-1.706,-0.244,-6.238,-0.520,0.287,-7.490,-0.499,0.768 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
3 | 5.388,2.526,-0.925,5.094,1.188,-0.318,3.852,0.922,0.275,3.571,-0.341,0.825,2.223,-0.618,1.435,1.274,-0.995,0.414,-0.063,-1.135,0.728,-0.508,-0.874,1.843,-0.926,-1.633,-0.450,-0.712,-3.130,-0.645,-2.352,-1.414,-0.175,-2.802,-0.215,-0.158,-2.100,0.962,-0.509,-3.083,2.332,-0.551,-3.258,2.695,-1.937,-2.661,3.254,0.474,-4.488,1.469,-0.009,-5.740,2.005,0.236,-6.730,1.131,0.690,-6.450,-0.234,0.888,-5.172,-0.747,0.635,-4.193,0.126,0.187,4.542,-1.350,0.753,5.775,-1.097,0.152,6.039,0.162,-0.379,7.226,0.381,-0.963 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
4 | 6.772,1.486,0.679,5.817,0.332,0.642,4.460,0.507,0.949,3.576,-0.585,0.948,2.113,-0.385,1.240,1.360,-0.270,0.014,-0.017,-0.220,0.037,-0.661,-0.383,1.073,-0.660,-0.014,-1.345,-0.731,-1.314,-2.133,-1.963,0.670,-1.292,-2.976,0.197,-0.672,-3.026,-0.977,0.116,-4.516,-1.209,0.871,-5.163,-2.366,0.299,-4.355,-0.992,2.288,-5.212,0.217,0.163,-6.505,0.675,0.340,-6.871,1.837,-0.342,-5.950,2.501,-1.174,-4.648,2.012,-1.336,-4.293,0.855,-0.658,4.064,-1.861,0.628,5.415,-2.044,0.336,6.278,-0.953,0.351,7.575,-1.151,0.074 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
5 | 6.552,-0.678,-0.090,5.290,-0.375,0.658,4.083,-1.005,0.327,2.906,-0.732,1.046,1.612,-1.389,0.646,1.014,-0.687,-0.465,-0.029,-1.245,-1.169,-0.472,-2.369,-0.943,-0.668,-0.290,-2.186,-1.391,-1.002,-3.320,-1.552,0.662,-1.488,-2.543,0.260,-0.781,-2.937,-1.068,-0.515,-4.164,-1.200,0.626,-5.337,-1.764,0.006,-3.590,-1.674,1.862,-4.366,0.523,0.740,-5.309,1.191,1.499,-5.313,2.586,1.432,-4.389,3.268,0.618,-3.448,2.565,-0.144,-3.454,1.180,-0.077,2.948,0.185,2.106,4.148,0.807,2.448,5.304,0.521,1.729,6.448,1.126,2.078 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
6 | 5.518,-2.264,0.265,5.128,-0.881,-0.158,3.842,-0.611,-0.644,3.473,0.692,-1.020,2.079,0.970,-1.517,1.174,1.154,-0.407,-0.186,1.243,-0.626,-0.685,1.091,-1.738,-0.999,1.535,0.652,-0.888,3.016,0.997,-2.420,1.225,0.444,-2.772,0.001,0.315,-1.953,-1.141,0.478,-2.815,-2.590,0.423,-2.854,-3.120,1.764,-2.399,-3.349,-0.730,-4.322,-1.799,0.080,-5.541,-2.414,-0.143,-6.631,-1.587,-0.425,-6.477,-0.189,-0.480,-5.230,0.404,-0.252,-4.152,-0.423,0.024,4.401,1.734,-0.881,5.679,1.474,-0.386,6.029,0.177,-0.027,7.258,-0.049,0.459 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
7 | 6.753,-0.270,-0.868,5.777,-0.026,0.243,4.442,0.307,-0.019,3.538,0.538,1.032,2.101,0.871,0.736,1.342,-0.325,0.448,0.032,-0.400,0.070,-0.501,-1.513,0.043,-0.693,0.884,-0.375,-0.469,1.174,-1.853,-2.125,0.890,-0.024,-2.964,0.039,-0.476,-2.692,-1.076,-1.303,-4.046,-2.039,-1.589,-4.411,-1.945,-2.981,-3.887,-3.285,-0.879,-5.101,-1.007,-0.672,-6.459,-1.183,-0.478,-7.128,-0.219,0.279,-6.433,0.883,0.812,-5.058,1.036,0.597,-4.402,0.077,-0.159,3.982,0.412,2.357,5.310,0.082,2.625,6.193,-0.131,1.572,7.466,-0.447,1.849 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
8 | 6.928,-0.347,0.530,5.702,0.082,-0.218,4.526,0.430,0.460,3.392,0.865,-0.245,2.119,1.200,0.485,1.241,0.054,0.522,-0.048,0.180,0.999,-0.523,1.263,1.333,-0.818,-1.154,1.059,-0.360,-1.953,2.274,-2.261,-0.914,1.196,-2.901,-0.414,0.206,-2.400,-0.171,-1.095,-3.592,0.311,-2.186,-3.821,-0.791,-3.089,-3.328,1.661,-2.616,-4.839,0.323,-0.978,-6.161,0.683,-1.164,-6.997,0.643,-0.046,-6.498,0.254,1.211,-5.154,-0.102,1.370,-4.329,-0.057,0.256,3.443,0.944,-1.645,4.615,0.612,-2.325,5.731,0.191,-1.610,6.850,-0.117,-2.281 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
9 | 6.728,1.806,-1.078,5.831,0.906,-0.284,4.491,1.245,-0.056,3.648,0.389,0.670,2.204,0.755,0.916,1.323,-0.190,0.277,-0.029,-0.183,0.561,-0.517,0.588,1.384,-0.856,-1.194,-0.265,-0.368,-2.623,-0.038,-2.254,-1.137,0.175,-3.070,-0.323,-0.378,-2.849,0.451,-1.540,-4.248,1.227,-2.087,-4.673,0.543,-3.286,-4.069,2.653,-1.995,-5.205,0.678,-0.749,-6.527,0.990,-0.498,-7.096,0.466,0.666,-6.340,-0.340,1.537,-5.003,-0.635,1.257,-4.446,-0.113,0.100,4.162,-0.821,1.163,5.490,-1.171,0.923,6.310,-0.311,0.202,7.581,-0.669,-0.031 | Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F | pretrain | rdkit | train |
0 | 8.105,0.254,1.076,7.149,0.189,-0.079,6.900,-1.023,-0.732,6.036,-1.071,-1.830,5.412,0.090,-2.292,4.320,-0.019,-3.699,2.798,0.736,-3.020,2.162,-0.150,-1.956,0.879,0.465,-1.426,0.436,1.522,-1.859,0.313,-0.320,-0.433,-0.863,-0.063,0.300,-1.641,1.089,0.152,-2.795,1.273,0.922,-3.188,0.290,1.832,-4.638,0.537,2.839,-4.487,-0.293,4.016,-4.851,1.965,2.949,-5.883,-0.107,1.910,-5.965,-1.566,1.711,-6.902,-1.715,0.521,-6.534,-0.518,-0.337,-6.331,0.591,0.688,-2.405,-0.852,2.012,-1.251,-1.027,1.242,5.682,1.306,-1.660,6.544,1.355,-0.561 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
1 | 8.105,0.254,1.076,7.149,0.189,-0.079,6.900,-1.023,-0.732,6.036,-1.071,-1.830,5.412,0.090,-2.292,4.320,-0.019,-3.699,2.798,0.736,-3.020,2.162,-0.150,-1.956,0.879,0.465,-1.426,0.436,1.522,-1.859,0.313,-0.320,-0.433,-0.863,-0.063,0.300,-1.641,1.089,0.152,-2.795,1.273,0.922,-3.188,0.290,1.832,-4.638,0.537,2.839,-4.487,-0.293,4.016,-4.851,1.965,2.949,-5.883,-0.107,1.910,-5.965,-1.566,1.711,-6.902,-1.715,0.521,-6.534,-0.518,-0.337,-6.331,0.591,0.688,-2.405,-0.852,2.012,-1.251,-1.027,1.242,5.682,1.306,-1.660,6.544,1.355,-0.561 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
2 | 9.155,-1.774,-0.515,7.876,-1.026,-0.279,7.724,-0.228,0.861,6.546,0.497,1.067,5.507,0.434,0.135,4.000,1.357,0.363,3.380,0.552,1.885,1.980,1.054,2.217,0.914,0.435,1.327,1.005,-0.722,0.931,-0.150,1.295,1.110,-1.308,1.051,0.342,-1.544,-0.131,-0.366,-2.720,-0.296,-1.106,-3.678,0.718,-1.123,-5.164,0.522,-2.088,-4.879,-0.435,-3.137,-5.653,1.850,-2.397,-6.246,-0.189,-1.014,-6.052,-1.591,-0.590,-6.349,-1.585,0.905,-7.346,-0.451,1.054,-6.787,0.602,0.107,-3.443,1.917,-0.447,-2.264,2.076,0.288,5.666,-0.342,-1.017,6.843,-1.066,-1.223 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
3 | 5.573,3.061,-0.799,5.168,1.624,-0.630,4.089,1.110,-1.357,3.719,-0.231,-1.222,4.410,-1.072,-0.344,3.896,-2.773,-0.210,3.657,-2.954,1.596,2.701,-1.952,2.227,1.306,-2.055,1.643,0.614,-3.046,1.856,0.954,-0.944,0.897,-0.230,-0.743,0.161,-0.381,0.497,-0.472,-1.525,0.780,-1.224,-2.529,-0.182,-1.341,-3.972,0.158,-2.329,-3.665,1.304,-3.160,-4.403,-1.096,-2.910,-5.123,0.641,-1.204,-4.968,1.931,-0.499,-5.436,1.653,0.926,-6.419,0.509,0.755,-5.740,-0.350,-0.305,-2.373,-1.435,-0.749,-1.231,-1.707,0.013,5.490,-0.563,0.379,5.865,0.778,0.240 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
4 | 6.368,1.966,0.001,5.643,0.673,-0.230,5.866,-0.424,0.609,5.216,-1.639,0.375,4.335,-1.773,-0.700,3.479,-3.304,-1.027,2.593,-3.547,0.558,1.517,-2.484,0.766,0.732,-2.742,2.027,1.012,-3.683,2.777,-0.321,-1.955,2.388,-0.944,-0.815,1.848,-2.069,-0.346,2.549,-2.782,0.776,2.116,-2.380,1.439,0.958,-3.252,2.897,0.420,-3.937,3.437,1.575,-2.318,3.699,-0.343,-4.412,2.300,-0.640,-5.552,1.526,-0.117,-6.115,0.837,-1.352,-4.863,0.525,-2.151,-4.009,1.772,-1.959,-1.246,1.010,0.268,-0.538,-0.117,0.709,4.136,-0.688,-1.559,4.786,0.527,-1.326 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
5 | -7.878,-2.269,0.308,-7.093,-1.037,-0.033,-6.832,-0.709,-1.368,-6.131,0.457,-1.686,-5.682,1.312,-0.676,-4.790,2.790,-1.129,-3.262,2.591,-0.141,-2.407,1.442,-0.662,-1.121,1.311,0.134,-0.849,2.065,1.061,-0.342,0.263,-0.332,0.903,-0.172,0.168,1.535,0.385,1.283,2.771,-0.105,1.720,3.391,-1.145,1.026,4.948,-1.794,1.600,5.063,-3.145,1.092,5.037,-1.515,3.018,6.091,-0.848,0.809,6.281,-0.998,-0.646,7.035,0.265,-1.042,6.426,1.310,-0.126,6.276,0.566,1.196,2.757,-1.731,-0.072,1.521,-1.239,-0.499,-5.970,1.003,0.655,-6.671,-0.163,0.975 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
6 | 8.022,2.034,-1.253,7.284,0.971,-0.495,7.157,-0.319,-1.023,6.500,-1.318,-0.301,5.960,-1.044,0.959,5.128,-2.350,1.845,3.508,-1.566,2.180,2.700,-1.384,0.901,1.341,-0.773,1.193,0.987,-0.486,2.330,0.603,-0.603,0.032,-0.690,-0.055,-0.094,-1.435,0.444,0.978,-2.714,0.975,0.772,-3.251,0.997,-0.515,-4.868,1.673,-0.799,-4.813,2.429,-2.032,-5.340,2.278,0.429,-5.797,0.281,-1.079,-5.892,-0.704,0.029,-7.217,-1.408,-0.216,-8.098,-0.271,-0.692,-7.172,0.532,-1.595,-2.517,0.513,-1.598,-1.241,-0.012,-1.384,6.114,0.234,1.502,6.771,1.235,0.780 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
7 | 6.371,2.305,-0.270,5.678,0.984,-0.086,6.083,0.093,0.918,5.429,-1.133,1.087,4.353,-1.478,0.264,3.493,-3.032,0.437,3.026,-3.005,2.208,2.170,-1.815,2.615,0.825,-1.835,1.917,-0.013,-2.683,2.209,0.686,-0.818,0.987,-0.402,-0.604,0.118,-0.414,0.596,-0.610,-1.469,0.892,-1.479,-2.519,-0.021,-1.625,-3.860,0.343,-2.742,-4.336,-0.916,-3.277,-3.415,1.412,-3.613,-5.057,0.969,-1.736,-5.798,0.070,-0.824,-5.892,0.843,0.488,-5.891,2.292,0.032,-4.858,2.281,-1.090,-2.490,-1.242,-0.947,-1.442,-1.522,-0.065,3.949,-0.591,-0.741,4.604,0.634,-0.912 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
8 | 6.912,3.162,-0.131,6.561,1.804,0.402,6.814,0.657,-0.357,6.462,-0.606,0.130,5.835,-0.736,1.372,5.403,-2.366,1.954,3.610,-2.161,2.265,2.834,-1.997,0.964,1.344,-1.869,1.227,0.880,-1.876,2.361,0.632,-1.738,0.045,-0.764,-1.613,-0.109,-1.674,-1.644,0.953,-3.048,-1.516,0.718,-3.511,-1.344,-0.586,-5.250,-1.186,-0.905,-5.543,-1.938,-2.107,-5.972,-1.432,0.325,-5.401,0.465,-1.271,-5.033,1.431,-0.203,-5.860,2.665,-0.524,-7.168,2.060,-0.990,-6.722,0.869,-1.828,-2.619,-1.322,-1.658,-1.249,-1.454,-1.416,5.584,0.409,2.133,5.936,1.671,1.647 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
9 | 6.200,3.330,2.147,6.009,2.003,1.475,5.733,1.933,0.105,5.591,0.695,-0.528,5.722,-0.490,0.200,5.550,-2.091,-0.569,3.877,-1.948,-1.298,2.800,-1.913,-0.220,1.413,-1.838,-0.833,1.237,-1.789,-2.044,0.429,-1.822,0.144,-0.968,-1.781,-0.044,-1.590,-1.818,-1.295,-2.985,-1.777,-1.398,-3.764,-1.676,-0.245,-5.542,-1.656,-0.372,-5.896,-2.321,-1.609,-6.067,-2.108,0.900,-5.912,-0.024,-0.532,-5.586,0.689,-1.784,-5.035,2.035,-1.328,-5.745,2.268,-0.008,-5.735,0.880,0.619,-3.158,-1.669,1.013,-1.764,-1.716,1.108,6.029,-0.423,1.561,6.171,0.814,2.195 | Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | pretrain | rdkit | train |
0 | -5.268,-1.451,0.319,-6.138,-0.414,-0.374,-5.783,1.031,-0.009,-4.828,1.727,-0.986,-3.413,1.156,-1.085,-2.633,1.235,0.229,-1.204,0.714,0.057,-0.423,0.795,1.370,0.979,0.183,1.282,1.911,0.939,0.332,3.365,0.466,0.410,3.558,-0.978,-0.052,4.956,-1.355,-0.041,5.800,-1.066,-1.093,5.412,-0.527,-2.127,7.269,-1.469,-0.905,7.560,-2.060,0.413 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
1 | -5.268,-1.451,0.319,-6.138,-0.414,-0.374,-5.783,1.031,-0.009,-4.828,1.727,-0.986,-3.413,1.156,-1.085,-2.633,1.235,0.229,-1.204,0.714,0.057,-0.423,0.795,1.370,0.979,0.183,1.282,1.911,0.939,0.332,3.365,0.466,0.410,3.558,-0.978,-0.052,4.956,-1.355,-0.041,5.800,-1.066,-1.093,5.412,-0.527,-2.127,7.269,-1.469,-0.905,7.560,-2.060,0.413 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
2 | -7.245,0.967,1.539,-6.075,0.209,0.932,-5.516,0.935,-0.292,-4.413,0.155,-1.014,-3.175,-0.189,-0.178,-2.444,1.043,0.362,-1.202,0.698,1.191,-0.073,0.073,0.368,1.181,-0.137,1.220,2.311,-0.766,0.402,3.565,-0.974,1.256,4.695,-1.659,0.492,5.266,-0.810,-0.528,6.479,-1.108,-1.115,7.236,-1.988,-0.716,6.802,-0.243,-2.341,5.824,0.857,-2.504 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
3 | 5.782,0.415,-1.437,5.660,-0.957,-0.790,4.335,-1.167,-0.054,4.187,-0.283,1.189,2.886,-0.548,1.954,1.756,0.449,1.665,1.269,0.439,0.216,0.097,1.393,-0.041,-1.190,1.096,0.735,-1.764,-0.312,0.550,-2.075,-0.717,-0.896,-3.064,0.196,-1.621,-4.348,0.262,-0.963,-5.314,-0.710,-1.099,-5.218,-1.671,-1.857,-6.528,-0.505,-0.184,-6.553,0.861,0.387 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
4 | 7.737,0.242,-0.979,6.216,0.218,-0.948,5.677,0.773,0.371,4.150,0.876,0.409,3.446,-0.482,0.366,1.931,-0.326,0.522,1.227,-1.684,0.472,-0.280,-1.597,0.734,-1.039,-0.825,-0.348,-2.562,-0.930,-0.214,-3.106,-0.270,1.057,-4.630,-0.324,1.131,-5.254,0.496,0.119,-6.587,0.354,-0.208,-7.299,-0.559,0.199,-7.120,1.463,-1.124,-6.027,2.325,-1.630 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
5 | -6.392,1.218,0.464,-5.610,0.174,-0.319,-4.599,0.774,-1.300,-3.501,1.636,-0.670,-2.647,0.945,0.399,-1.921,-0.328,-0.049,-0.911,-0.078,-1.172,-0.121,-1.328,-1.577,0.735,-1.971,-0.480,1.718,-0.998,0.176,2.661,-1.718,1.146,3.518,-0.740,1.948,4.423,0.009,1.111,5.720,-0.373,0.857,6.268,-1.337,1.384,6.427,0.509,-0.182,5.646,1.733,-0.476 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
6 | 7.073,0.497,1.130,6.028,1.574,0.881,4.588,1.057,0.937,4.248,0.088,-0.199,2.809,-0.438,-0.142,1.758,0.634,-0.442,0.320,0.105,-0.387,0.003,-0.911,-1.489,-1.487,-1.259,-1.578,-2.016,-1.973,-0.331,-3.444,-2.506,-0.498,-4.498,-1.434,-0.764,-4.595,-0.481,0.322,-5.167,0.761,0.127,-5.530,1.177,-0.970,-5.300,1.581,1.418,-5.862,2.910,1.138 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
7 | 6.675,0.716,0.874,6.143,-0.599,1.428,4.670,-0.525,1.839,3.684,-1.076,0.802,3.659,-0.297,-0.513,2.626,-0.822,-1.516,1.162,-0.788,-1.063,0.664,0.616,-0.712,-0.805,0.648,-0.275,-1.781,0.286,-1.398,-3.245,0.541,-1.029,-3.745,-0.351,0.106,-5.165,-0.173,0.332,-5.658,0.861,1.102,-4.929,1.655,1.692,-7.187,0.960,1.191,-7.897,-0.046,0.382 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
8 | 5.680,-2.727,0.504,4.608,-3.566,-0.167,3.593,-2.764,-0.988,2.727,-1.800,-0.170,3.260,-0.361,-0.183,2.371,0.604,0.611,1.480,1.504,-0.254,0.391,0.754,-1.024,-0.490,1.679,-1.875,-1.258,2.762,-1.108,-2.200,2.252,-0.014,-3.378,1.451,-0.567,-4.232,0.933,0.477,-5.092,1.708,1.222,-5.162,2.928,1.144,-5.937,0.892,2.207,-6.164,-0.479,1.692 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
9 | 5.768,3.650,0.270,5.093,2.481,-0.429,4.495,1.497,0.575,3.787,0.341,-0.134,3.199,-0.648,0.873,2.548,-1.869,0.217,1.379,-1.573,-0.729,0.233,-0.748,-0.135,-0.460,-1.437,1.044,-1.581,-0.598,1.667,-2.728,-0.210,0.731,-3.423,-1.408,0.088,-4.570,-0.995,-0.687,-5.817,-0.800,-0.134,-6.103,-1.066,1.029,-6.844,-0.257,-1.133,-6.182,0.520,-2.206 | CCCCCCCCCCCCNC(=O)CN | pretrain | rdkit | train |
0 | -4.169,0.426,3.022,-4.512,0.092,1.595,-5.866,0.115,1.215,-6.251,-0.171,-0.095,-5.292,-0.503,-1.046,-3.945,-0.543,-0.688,-3.544,-0.233,0.620,-2.164,-0.335,0.948,-1.813,-1.028,2.071,-0.497,-1.198,1.963,0.014,-0.549,0.838,1.353,-0.416,0.474,1.897,-1.496,0.014,1.246,-2.672,-0.108,3.345,-1.516,-0.445,3.531,-0.575,-1.650,4.026,0.805,-1.230,5.369,0.734,-0.496,5.462,1.833,0.408,5.592,-0.577,0.263,4.276,-1.190,0.735,-1.043,0.104,0.240,-0.961,1.165,-0.831,-1.989,2.289,-0.712,-0.894,0.593,-2.244 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
1 | -4.169,0.426,3.022,-4.512,0.092,1.595,-5.866,0.115,1.215,-6.251,-0.171,-0.095,-5.292,-0.503,-1.046,-3.945,-0.543,-0.688,-3.544,-0.233,0.620,-2.164,-0.335,0.948,-1.813,-1.028,2.071,-0.497,-1.198,1.963,0.014,-0.549,0.838,1.353,-0.416,0.474,1.897,-1.496,0.014,1.246,-2.672,-0.108,3.345,-1.516,-0.445,3.531,-0.575,-1.650,4.026,0.805,-1.230,5.369,0.734,-0.496,5.462,1.833,0.408,5.592,-0.577,0.263,4.276,-1.190,0.735,-1.043,0.104,0.240,-0.961,1.165,-0.831,-1.989,2.289,-0.712,-0.894,0.593,-2.244 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
2 | 4.708,-1.782,-1.204,4.782,-0.481,-0.447,6.039,0.135,-0.311,6.179,1.347,0.369,5.067,1.955,0.943,3.812,1.355,0.833,3.656,0.150,0.128,2.368,-0.454,0.091,2.271,-1.779,0.413,0.966,-1.992,0.568,0.216,-0.866,0.224,-1.170,-0.709,0.246,-1.837,-1.505,-0.524,-1.270,-2.449,-1.303,-3.352,-1.433,-0.615,-3.982,-1.965,0.683,-5.397,-1.426,0.877,-5.417,0.102,0.981,-5.403,0.464,2.362,-4.239,0.778,0.269,-3.804,-0.002,-0.967,1.113,0.119,-0.134,0.775,1.450,-0.764,0.403,2.522,0.260,1.773,1.961,-1.801 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
3 | -4.763,0.580,2.801,-4.859,0.551,1.299,-6.134,0.647,0.713,-6.295,0.613,-0.672,-5.182,0.502,-1.499,-3.907,0.418,-0.940,-3.737,0.425,0.452,-2.414,0.387,0.973,-2.064,1.304,1.922,-0.737,1.217,1.999,-0.242,0.199,1.184,1.080,-0.240,1.101,1.842,0.508,0.371,1.417,1.618,-0.266,3.302,0.152,0.173,3.581,-0.252,-1.283,5.009,0.060,-1.732,6.007,-0.090,-0.589,7.323,0.171,-1.060,5.701,0.870,0.566,4.227,1.269,0.658,-1.331,-0.414,0.601,-1.343,-1.732,-0.134,-2.586,-2.590,0.090,-0.994,-1.601,-1.614 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
4 | -4.448,-2.887,-0.066,-4.877,-1.504,-0.483,-6.258,-1.237,-0.536,-6.738,0.024,-0.888,-5.845,1.040,-1.207,-4.472,0.796,-1.175,-3.972,-0.466,-0.805,-2.560,-0.683,-0.834,-2.083,-1.864,-1.325,-0.770,-1.678,-1.441,-0.375,-0.441,-0.929,0.916,0.088,-0.890,1.748,-0.543,-0.128,1.426,-1.633,0.599,3.182,-0.068,-0.002,3.513,0.334,1.437,4.921,0.920,1.558,5.921,0.329,0.559,7.208,0.310,1.162,5.529,-1.081,0.129,4.167,-1.103,-0.566,-1.521,0.193,-0.498,-1.680,1.483,0.263,-0.938,1.432,1.604,-1.212,2.685,-0.560 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
5 | -5.108,-0.733,2.017,-4.954,-0.682,0.520,-6.114,-0.768,-0.269,-6.044,-0.713,-1.662,-4.810,-0.590,-2.291,-3.645,-0.515,-1.529,-3.707,-0.544,-0.128,-2.491,-0.515,0.608,-2.299,-1.462,1.573,-1.024,-1.337,1.931,-0.396,-0.316,1.223,0.916,0.116,1.389,1.808,-0.466,0.656,1.574,-1.437,-0.254,3.266,-0.069,0.740,4.162,-1.283,0.994,5.629,-0.885,1.172,6.025,0.356,0.365,7.397,0.272,-0.003,5.160,0.531,-0.878,3.685,0.709,-0.519,-1.357,0.283,0.436,-1.239,1.607,-0.284,-2.495,2.476,-0.248,-0.664,1.485,-1.693 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
6 | -4.685,2.879,-0.789,-4.810,1.386,-0.641,-6.096,0.820,-0.682,-6.284,-0.555,-0.542,-5.186,-1.393,-0.377,-3.900,-0.856,-0.345,-3.703,0.529,-0.461,-2.369,1.024,-0.478,-2.013,1.889,-1.472,-0.684,1.947,-1.405,-0.192,1.205,-0.333,1.136,1.130,0.091,1.847,0.264,-0.554,1.368,-0.507,-1.552,3.306,0.051,-0.200,3.541,-1.369,0.320,4.982,-1.577,0.789,6.006,-0.758,-0.004,7.237,-1.466,-0.076,5.511,-0.428,-1.409,4.235,0.413,-1.371,-1.284,0.694,0.337,-1.293,0.065,1.709,-0.958,-1.424,1.692,-2.527,0.366,2.557 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
7 | -4.426,2.515,1.704,-4.701,1.611,0.531,-6.041,1.452,0.131,-6.385,0.616,-0.931,-5.394,-0.065,-1.625,-4.056,0.087,-1.257,-3.696,0.912,-0.176,-2.309,1.073,0.129,-1.842,2.305,0.484,-0.519,2.208,0.392,-0.121,0.887,0.184,1.188,0.426,0.097,1.839,0.301,1.208,1.346,0.532,2.445,3.289,-0.140,1.247,3.465,-1.509,0.566,3.933,-1.382,-0.884,5.266,-0.635,-0.993,6.329,-1.587,-0.966,5.493,0.381,0.130,4.182,0.958,0.646,-1.270,0.136,0.063,-1.452,-1.357,-0.042,-0.771,-1.923,-1.289,-0.946,-2.067,1.217 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
8 | -4.568,-1.059,0.477,-4.711,0.175,-0.371,-5.941,0.857,-0.307,-6.221,1.927,-1.159,-5.281,2.328,-2.103,-4.048,1.683,-2.170,-3.737,0.642,-1.276,-2.437,0.076,-1.373,-1.929,-0.190,-2.612,-0.818,-0.883,-2.371,-0.486,-0.851,-1.014,0.661,-1.383,-0.435,1.748,-0.695,-0.560,1.859,0.509,-1.161,3.056,-1.192,0.023,3.414,-0.377,1.274,4.902,-0.470,1.580,5.749,0.118,0.448,7.026,-0.519,0.453,5.107,-0.014,-0.938,4.176,-1.223,-1.033,-1.499,-0.175,-0.370,-1.608,0.317,1.050,-0.654,1.492,1.291,-1.349,-0.793,2.071 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
9 | 4.573,-2.406,0.164,4.808,-1.005,-0.334,6.134,-0.548,-0.436,6.418,0.743,-0.881,5.383,1.595,-1.252,4.061,1.159,-1.171,3.764,-0.128,-0.699,2.405,-0.547,-0.680,2.092,-1.738,-1.270,0.762,-1.737,-1.343,0.215,-0.626,-0.701,-1.136,-0.303,-0.566,-1.795,-1.053,0.256,-1.252,-2.088,0.933,-3.275,-0.841,0.513,-4.085,-1.370,-0.675,-5.578,-1.125,-0.485,-5.882,0.348,-0.215,-7.271,0.477,0.065,-5.073,0.877,0.969,-3.578,0.640,0.780,1.269,0.124,-0.223,1.184,1.307,0.712,2.289,1.387,1.762,0.977,2.635,-0.012 | Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C | pretrain | rdkit | train |
0 | 0.296,3.910,-1.689,-0.037,4.359,-0.471,-0.814,3.636,0.600,-1.381,2.286,0.234,-2.653,2.150,-0.320,-3.557,3.326,-0.557,-3.167,0.957,-0.683,-2.388,-0.126,-0.521,-2.927,-1.438,-0.932,-2.155,-2.613,-0.828,-2.659,-3.858,-1.219,-3.951,-3.959,-1.724,-4.739,-2.817,-1.839,-4.231,-1.573,-1.447,-1.151,-0.089,-0.012,-0.650,1.102,0.370,0.686,1.160,0.873,1.364,-0.026,0.920,2.652,0.033,1.098,3.415,1.335,1.252,3.419,-1.250,1.129,2.760,-2.422,1.529,3.444,-3.640,1.562,4.785,-3.689,1.188,5.711,-5.336,1.231,5.446,-2.534,0.774,4.762,-1.314,0.740 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
1 | 0.296,3.910,-1.689,-0.037,4.359,-0.471,-0.814,3.636,0.600,-1.381,2.286,0.234,-2.653,2.150,-0.320,-3.557,3.326,-0.557,-3.167,0.957,-0.683,-2.388,-0.126,-0.521,-2.927,-1.438,-0.932,-2.155,-2.613,-0.828,-2.659,-3.858,-1.219,-3.951,-3.959,-1.724,-4.739,-2.817,-1.839,-4.231,-1.573,-1.447,-1.151,-0.089,-0.012,-0.650,1.102,0.370,0.686,1.160,0.873,1.364,-0.026,0.920,2.652,0.033,1.098,3.415,1.335,1.252,3.419,-1.250,1.129,2.760,-2.422,1.529,3.444,-3.640,1.562,4.785,-3.689,1.188,5.711,-5.336,1.231,5.446,-2.534,0.774,4.762,-1.314,0.740 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
2 | -1.250,-5.379,-1.255,-0.681,-4.185,-1.040,-0.432,-3.603,0.326,-1.075,-2.253,0.514,-2.388,-2.114,0.958,-3.261,-3.294,1.277,-2.969,-0.911,1.145,-2.228,0.181,0.893,-2.846,1.506,1.103,-4.195,1.639,1.489,-4.780,2.895,1.685,-4.027,4.051,1.501,-2.692,3.952,1.122,-2.111,2.695,0.926,-0.964,0.143,0.454,-0.396,-1.060,0.248,0.954,-1.120,-0.221,1.577,0.080,-0.409,2.840,0.067,-0.723,3.649,-1.205,-0.878,3.531,1.383,-0.912,4.912,1.524,-0.729,5.520,2.771,-0.908,4.747,3.878,-1.259,5.573,5.562,-1.492,3.371,3.753,-1.431,2.763,2.507,-1.253 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
3 | 0.662,5.090,-1.740,0.582,3.755,-1.811,0.912,2.823,-0.674,-0.234,1.910,-0.321,-1.237,2.297,0.566,-1.234,3.632,1.253,-2.284,1.503,0.875,-2.345,0.297,0.287,-3.483,-0.583,0.623,-3.627,-1.855,0.034,-4.703,-2.692,0.350,-5.664,-2.274,1.266,-5.549,-1.023,1.864,-4.472,-0.190,1.545,-1.436,-0.158,-0.585,-0.393,0.640,-0.881,0.561,0.093,-1.788,1.766,-0.236,-1.217,1.899,-1.471,-0.816,0.840,-2.542,-0.995,3.171,-1.857,-0.131,3.204,-2.891,0.813,4.406,-3.225,1.446,5.570,-2.522,1.140,7.192,-2.976,1.998,5.546,-1.484,0.211,4.346,-1.149,-0.421 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
4 | -0.432,5.309,1.044,-0.296,4.203,0.300,0.327,2.923,0.789,-0.596,1.738,0.650,-1.527,1.413,1.633,-1.659,2.194,2.909,-2.378,0.371,1.516,-2.311,-0.363,0.394,-3.233,-1.509,0.257,-3.237,-2.316,-0.898,-4.109,-3.402,-1.030,-5.000,-3.709,-0.007,-5.021,-2.931,1.146,-4.148,-1.845,1.275,-1.458,-0.122,-0.610,-0.610,0.916,-0.479,0.298,1.107,-1.561,1.605,0.798,-1.269,1.994,-0.413,-1.562,1.115,-1.448,-2.240,3.389,-0.812,-1.203,4.381,0.175,-1.116,5.692,-0.170,-0.775,6.009,-1.501,-0.512,7.780,-1.969,-0.047,5.028,-2.489,-0.583,3.717,-2.145,-0.926 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
5 | 0.826,1.774,4.410,0.030,2.279,3.458,0.381,2.311,1.994,-0.616,1.565,1.144,-1.642,2.214,0.462,-1.819,3.705,0.502,-2.549,1.555,-0.289,-2.445,0.218,-0.359,-3.429,-0.513,-1.183,-3.411,-1.919,-1.276,-4.341,-2.615,-2.056,-5.314,-1.918,-2.766,-5.358,-0.529,-2.695,-4.427,0.162,-1.913,-1.505,-0.495,0.274,-0.602,0.174,1.015,0.388,-0.629,1.656,1.658,-0.485,1.151,2.010,-1.330,0.221,1.131,-2.462,-0.276,3.360,-1.171,-0.401,4.388,-0.574,0.341,5.657,-0.403,-0.219,5.895,-0.823,-1.526,7.610,-0.591,-2.288,4.877,-1.408,-2.279,3.608,-1.579,-1.718 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
6 | 0.407,4.431,-1.200,0.514,3.108,-1.023,0.418,2.410,0.308,-0.735,1.442,0.376,-1.966,1.802,0.920,-2.212,3.152,1.532,-3.031,0.973,0.934,-2.884,-0.237,0.373,-4.049,-1.147,0.376,-3.964,-2.455,-0.142,-5.066,-3.318,-0.139,-6.283,-2.891,0.383,-6.399,-1.605,0.902,-5.294,-0.746,0.897,-1.748,-0.670,-0.193,-0.685,0.159,-0.170,0.463,-0.375,-0.799,1.616,-0.387,-0.064,2.669,-0.899,-0.638,2.672,-1.419,-2.063,3.938,-0.983,0.148,4.898,-1.969,-0.114,6.073,-2.025,0.643,6.285,-1.101,1.665,7.874,-1.179,2.685,5.331,-0.126,1.945,4.156,-0.070,1.190 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
7 | -1.965,5.285,-0.595,-1.305,4.119,-0.588,-0.650,3.525,0.629,-1.098,2.112,0.903,-2.232,1.829,1.658,-3.095,2.905,2.251,-2.630,0.569,1.923,-1.880,-0.434,1.439,-2.297,-1.820,1.731,-1.481,-2.919,1.392,-1.875,-4.235,1.660,-3.099,-4.484,2.273,-3.925,-3.420,2.623,-3.527,-2.106,2.358,-0.781,-0.258,0.697,-0.403,1.003,0.412,0.759,1.214,-0.394,1.428,0.090,-0.789,2.518,0.242,-1.483,3.083,1.597,-1.863,3.256,-0.988,-1.908,2.542,-2.188,-2.048,3.192,-3.358,-2.451,4.562,-3.331,-2.702,5.447,-4.910,-3.248,5.286,-2.151,-2.550,4.634,-0.979,-2.150 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
8 | -1.239,5.037,2.232,-0.666,3.916,1.774,-0.426,3.616,0.318,-1.062,2.323,-0.123,-2.386,2.257,-0.550,-3.273,3.467,-0.610,-2.965,1.107,-0.949,-2.209,-0.003,-0.937,-2.827,-1.271,-1.374,-4.210,-1.370,-1.623,-4.797,-2.575,-2.024,-4.011,-3.711,-2.192,-2.641,-3.643,-1.960,-2.058,-2.437,-1.556,-0.931,-0.036,-0.539,-0.367,1.110,-0.114,0.991,1.091,0.334,1.629,-0.116,0.267,2.843,-0.200,0.730,3.588,0.979,1.325,3.528,-1.529,0.661,2.739,-2.687,0.603,3.335,-3.950,0.535,4.724,-4.057,0.527,5.533,-5.762,0.453,5.520,-2.913,0.570,4.923,-1.649,0.633 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
9 | -0.506,5.504,0.587,-0.087,4.235,0.675,-0.468,3.290,1.787,-1.157,2.043,1.290,-2.543,1.964,1.154,-3.456,3.098,1.524,-3.167,0.867,0.676,-2.398,-0.167,0.300,-3.067,-1.376,-0.225,-2.330,-2.523,-0.585,-2.956,-3.671,-1.081,-4.341,-3.699,-1.232,-5.097,-2.583,-0.885,-4.466,-1.437,-0.388,-1.060,-0.178,0.384,-0.443,0.914,0.875,0.984,0.920,0.963,1.628,-0.113,0.345,2.910,-0.259,0.535,3.735,0.655,1.423,3.594,-1.382,-0.183,2.832,-2.500,-0.562,3.422,-3.556,-1.262,4.776,-3.491,-1.593,5.574,-4.914,-2.550,5.546,-2.385,-1.223,4.955,-1.325,-0.526 | C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1 | pretrain | rdkit | train |
0 | -1.521,-1.911,4.728,-2.377,-1.598,3.537,-3.559,-2.310,3.304,-4.371,-1.994,2.215,-4.013,-0.959,1.352,-2.839,-0.227,1.574,-2.448,0.890,0.632,-2.147,0.425,-0.739,-1.046,-0.556,-0.855,0.352,0.016,-0.708,0.682,0.713,0.248,1.218,-0.323,-1.726,2.604,0.091,-1.734,3.488,-0.673,-0.745,3.832,-2.120,-1.155,4.935,-2.660,-0.238,2.628,-3.062,-1.103,-2.321,1.549,-1.988,-3.623,2.168,-1.857,-1.935,0.888,-3.220,-1.117,2.824,-1.671,-1.396,3.817,-0.725,-0.474,4.843,-0.505,0.705,4.887,-1.249,1.838,6.153,-0.980,0.966,3.922,-2.222,0.048,2.891,-2.443,-2.030,-0.551,2.674 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
1 | -1.521,-1.911,4.728,-2.377,-1.598,3.537,-3.559,-2.310,3.304,-4.371,-1.994,2.215,-4.013,-0.959,1.352,-2.839,-0.227,1.574,-2.448,0.890,0.632,-2.147,0.425,-0.739,-1.046,-0.556,-0.855,0.352,0.016,-0.708,0.682,0.713,0.248,1.218,-0.323,-1.726,2.604,0.091,-1.734,3.488,-0.673,-0.745,3.832,-2.120,-1.155,4.935,-2.660,-0.238,2.628,-3.062,-1.103,-2.321,1.549,-1.988,-3.623,2.168,-1.857,-1.935,0.888,-3.220,-1.117,2.824,-1.671,-1.396,3.817,-0.725,-0.474,4.843,-0.505,0.705,4.887,-1.249,1.838,6.153,-0.980,0.966,3.922,-2.222,0.048,2.891,-2.443,-2.030,-0.551,2.674 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
2 | -3.099,-3.616,-2.229,-3.310,-2.975,-0.891,-3.936,-3.677,0.143,-4.091,-3.095,1.400,-3.607,-1.808,1.639,-2.955,-1.095,0.624,-2.423,0.297,0.880,-1.001,0.469,0.508,-0.052,-0.386,1.272,0.641,-1.383,0.350,0.521,-2.597,0.489,1.438,-0.804,-0.615,2.081,-1.567,-1.662,3.570,-1.244,-1.784,3.908,0.232,-2.079,5.426,0.409,-2.149,3.271,0.733,-3.375,-0.497,2.030,0.115,0.886,1.936,-0.309,-1.494,2.640,-0.735,-0.530,2.887,1.676,0.644,3.018,2.425,0.609,3.696,3.647,-0.590,4.249,4.101,-0.634,5.063,5.614,-1.752,4.147,3.337,-1.723,3.473,2.113,-2.820,-1.686,-0.641 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
3 | -2.383,1.764,4.396,-2.146,2.104,2.950,-1.558,3.323,2.596,-1.307,3.623,1.258,-1.639,2.707,0.260,-2.213,1.472,0.591,-2.521,0.452,-0.477,-1.357,-0.396,-0.774,-0.585,-0.025,-1.979,0.602,0.845,-1.596,0.748,1.975,-2.055,1.494,0.239,-0.738,2.568,0.980,-0.111,3.813,0.110,0.035,5.016,0.871,0.618,6.280,0.016,0.507,4.786,1.276,2.073,-1.352,-1.995,-0.277,0.016,-2.460,-0.384,-2.083,-2.110,0.966,-2.312,-2.815,-1.536,-3.705,-2.881,-1.410,-4.454,-3.550,-2.380,-3.809,-4.160,-3.456,-4.734,-4.986,-4.646,-2.419,-4.114,-3.571,-1.664,-3.447,-2.603,-2.453,1.178,1.945 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
4 | -5.008,-2.962,-1.397,-4.321,-2.414,-0.181,-5.060,-2.094,0.963,-4.430,-1.559,2.085,-3.056,-1.320,2.067,-2.300,-1.608,0.922,-0.817,-1.327,0.896,-0.493,0.108,1.142,0.732,0.273,1.970,2.018,-0.067,1.234,2.451,-1.216,1.191,2.625,1.006,0.617,3.810,0.847,-0.202,5.080,0.927,0.647,6.398,0.739,-0.126,6.526,-0.664,-0.720,6.596,1.798,-1.210,-0.542,1.127,-0.223,-0.014,2.417,0.179,0.035,0.416,-1.343,-2.274,1.352,-0.529,-3.072,1.920,0.471,-4.441,2.079,0.249,-4.996,1.682,-0.968,-6.687,1.864,-1.232,-4.194,1.140,-1.974,-2.825,0.975,-1.757,-2.942,-2.164,-0.195 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
5 | -2.886,-4.837,-2.003,-3.136,-4.051,-0.749,-3.555,-4.699,0.418,-3.760,-3.976,1.594,-3.542,-2.600,1.615,-3.110,-1.934,0.460,-2.851,-0.443,0.490,-1.717,-0.054,1.361,-0.419,-0.714,1.074,0.241,-0.323,-0.240,-0.398,-0.162,-1.281,1.597,-0.159,-0.286,2.537,-0.247,0.815,3.991,-0.140,0.355,4.387,1.224,-0.247,5.820,1.153,-0.785,4.277,2.364,0.767,-1.662,1.562,1.858,-2.988,1.956,2.282,-0.530,1.704,2.753,-1.292,2.504,0.393,-2.320,2.839,-0.495,-2.033,3.608,-1.624,-0.731,4.056,-1.847,-0.380,5.005,-3.240,0.288,3.753,-0.944,0.006,2.986,0.187,-2.902,-2.670,-0.717 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
6 | -1.379,-4.378,0.232,-1.631,-3.184,-0.643,-1.662,-3.322,-2.034,-1.930,-2.222,-2.848,-2.177,-0.972,-2.280,-2.165,-0.815,-0.889,-2.419,0.532,-0.254,-1.206,1.052,0.408,-0.234,1.698,-0.514,1.205,1.299,-0.219,2.152,2.026,-0.510,1.342,0.035,0.312,2.623,-0.532,0.666,3.327,-1.126,-0.555,4.728,-1.685,-0.241,5.430,-2.087,-1.542,4.676,-2.883,0.709,-1.398,1.764,1.932,-0.096,2.163,2.417,-2.250,0.896,2.718,-2.321,3.250,1.589,-3.720,3.218,1.612,-4.440,4.389,1.363,-3.762,5.583,1.111,-4.654,7.021,0.797,-2.368,5.621,1.118,-1.641,4.454,1.369,-1.897,-1.930,-0.078 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
7 | -3.253,-4.707,0.681,-2.850,-3.344,1.161,-2.502,-3.152,2.503,-2.134,-1.889,2.964,-2.113,-0.805,2.088,-2.465,-0.974,0.741,-2.412,0.206,-0.201,-1.019,0.604,-0.478,-0.355,-0.185,-1.551,1.072,-0.569,-1.188,1.928,-0.770,-2.046,1.278,-0.745,0.164,2.591,-0.987,0.721,3.365,0.320,0.904,4.767,0.173,1.523,5.702,-0.664,0.650,4.718,-0.387,2.945,-0.647,2.253,-0.394,0.769,2.413,-0.636,-1.260,2.780,0.807,-1.512,2.952,-1.788,-2.824,3.411,-1.630,-3.489,3.984,-2.717,-2.835,4.111,-3.943,-3.659,4.815,-5.279,-1.517,3.679,-4.092,-0.846,3.105,-3.010,-2.834,-2.249,0.287 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
8 | -3.065,3.645,-2.796,-3.377,3.057,-1.451,-4.105,3.786,-0.504,-4.407,3.228,0.738,-3.992,1.933,1.041,-3.271,1.181,0.103,-2.801,-0.216,0.447,-1.760,-0.247,1.500,-0.575,0.610,1.272,0.259,0.342,0.029,-0.098,-0.391,-0.888,1.461,1.024,0.012,2.398,0.907,-1.086,3.286,-0.338,-0.996,4.434,-0.309,0.035,3.954,-0.225,1.482,5.448,0.799,-0.253,-1.512,-1.727,2.276,-0.538,-1.516,3.328,-2.806,-2.301,2.580,-0.754,-2.783,1.060,0.631,-2.976,1.076,1.217,-3.847,0.153,0.415,-4.531,-0.762,1.141,-5.603,-1.896,-0.970,-4.363,-0.757,-1.561,-3.495,0.164,-2.970,1.752,-1.143 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
9 | -4.517,-4.915,-1.420,-3.858,-4.187,-0.287,-3.711,-4.798,0.963,-3.127,-4.106,2.026,-2.691,-2.792,1.852,-2.838,-2.159,0.609,-2.365,-0.737,0.399,-1.275,-0.638,-0.590,0.003,-1.265,-0.206,0.906,-0.475,0.724,0.478,0.166,1.683,2.252,-0.589,0.433,3.287,-0.033,1.282,3.621,1.422,0.960,4.094,1.680,-0.486,4.370,3.175,-0.681,5.344,0.874,-0.847,-1.234,0.715,-1.588,-2.520,0.814,-2.248,-0.009,0.656,-2.363,-1.118,2.119,-0.499,-2.291,2.690,0.014,-2.214,3.825,0.823,-0.971,4.396,1.097,-0.874,5.797,2.092,0.195,3.849,0.560,0.121,2.717,-0.256,-3.429,-2.863,-0.452 | Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 | pretrain | rdkit | train |
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