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0 | -4.440,0.027,-0.832,-3.486,0.849,-0.166,-2.215,0.052,0.144,-1.616,-0.579,-1.131,-0.086,-0.687,-1.107,0.378,-1.002,0.237,1.736,-1.547,0.316,2.840,-0.624,-0.105,3.589,0.249,0.662,4.564,0.963,-0.005,4.568,0.606,-1.270,3.423,-0.587,-1.723,0.081,0.052,1.210,-1.167,0.903,0.868,-1.727,1.450,2.060 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
1 | -4.440,0.027,-0.832,-3.486,0.849,-0.166,-2.215,0.052,0.144,-1.616,-0.579,-1.131,-0.086,-0.687,-1.107,0.378,-1.002,0.237,1.736,-1.547,0.316,2.840,-0.624,-0.105,3.589,0.249,0.662,4.564,0.963,-0.005,4.568,0.606,-1.270,3.423,-0.587,-1.723,0.081,0.052,1.210,-1.167,0.903,0.868,-1.727,1.450,2.060 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
2 | -3.663,-0.122,-1.652,-3.584,0.719,-0.509,-2.235,0.591,0.205,-2.005,-0.834,0.725,-0.653,-0.958,1.432,0.458,-0.570,0.548,1.744,-0.739,1.251,2.913,-0.669,0.319,3.152,-1.386,-0.839,4.340,-1.108,-1.488,4.992,-0.188,-0.813,4.233,0.390,0.612,0.278,0.813,0.075,-1.052,0.997,-0.683,-1.206,2.362,-1.076 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
3 | -3.879,0.643,1.059,-3.387,-0.245,0.059,-1.866,-0.121,-0.012,-1.259,-1.064,-1.047,0.276,-0.996,-0.999,0.849,0.353,-0.835,1.466,0.553,0.491,2.756,-0.202,0.622,3.826,-0.266,-0.250,4.896,-1.040,0.159,4.627,-1.551,1.340,3.105,-1.142,2.016,-0.133,1.413,-1.121,-1.445,1.331,-0.311,-1.317,2.041,0.924 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
4 | -3.869,2.008,0.063,-3.221,0.887,0.655,-2.340,0.153,-0.365,-1.185,1.025,-0.895,0.116,0.795,-0.124,0.589,-0.600,-0.154,1.693,-0.812,-1.105,2.972,-0.189,-0.636,3.580,-0.260,0.603,4.780,0.414,0.728,5.072,0.986,-0.418,3.948,0.752,-1.691,-0.490,-1.570,-0.403,-1.813,-1.154,0.258,-2.796,-2.175,0.096 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
5 | -4.383,-0.344,0.550,-3.255,0.466,0.872,-2.199,0.349,-0.232,-1.017,1.304,-0.001,0.200,0.594,0.592,0.697,-0.522,-0.226,1.844,-0.162,-1.075,3.091,0.067,-0.278,3.653,-0.714,0.714,4.833,-0.243,1.259,5.155,0.888,0.672,4.084,1.443,-0.546,-0.354,-1.168,-1.035,-1.732,-1.114,-0.365,-2.685,-1.847,-1.134 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
6 | -4.130,-0.590,-0.490,-3.533,0.618,-0.035,-2.018,0.470,0.102,-1.634,-0.404,1.315,-0.292,-1.133,1.147,0.655,-0.300,0.409,2.017,-0.851,0.459,3.051,0.113,-0.034,3.768,0.096,-1.215,4.677,1.122,-1.387,4.631,1.914,-0.339,3.534,1.471,0.902,0.198,-0.065,-0.978,-1.340,-0.085,-1.158,-1.691,0.675,-2.311 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
7 | -3.788,-1.547,1.380,-2.976,-0.412,1.654,-2.319,0.088,0.364,-1.639,1.443,0.626,-0.434,1.659,-0.284,0.630,0.684,-0.008,1.617,0.699,-1.101,2.928,0.093,-0.701,3.516,-1.078,-1.141,4.751,-1.377,-0.599,5.088,-0.428,0.246,3.973,0.860,0.428,0.115,-0.674,0.272,-1.326,-0.950,-0.200,-1.357,-0.912,-1.635 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
8 | -3.403,2.088,1.061,-3.000,0.870,1.671,-1.829,0.242,0.913,-2.206,-0.091,-0.534,-1.070,-0.836,-1.251,0.267,-0.550,-0.709,1.310,-0.918,-1.677,2.667,-1.032,-1.053,3.036,-1.572,0.165,4.390,-1.566,0.445,5.032,-1.006,-0.556,4.072,-0.483,-1.876,0.372,0.851,-0.266,-0.585,1.154,0.915,0.114,0.989,2.155 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
9 | -4.077,1.273,-1.221,-3.459,0.884,-0.002,-2.160,0.113,-0.264,-1.088,1.007,-0.901,0.199,0.223,-1.203,0.434,-0.880,-0.275,1.782,-1.451,-0.331,2.879,-0.591,0.222,3.258,-0.395,1.537,4.333,0.448,1.739,4.778,0.865,0.575,3.948,0.280,-0.806,-0.086,-0.636,1.070,-1.627,-0.496,1.052,-2.217,-1.782,1.276 | OC[C@H]1CC[N+](Cc2cncs2)C[C@@H]1O | pretrain | rdkit | train |
0 | 7.990,1.845,-2.539,7.470,0.841,-1.554,7.933,-0.476,-1.574,7.434,-1.418,-0.670,6.450,-1.078,0.274,5.978,-2.143,1.220,5.962,0.241,0.268,4.680,0.830,1.365,5.237,1.952,2.092,4.068,-0.275,2.068,3.518,1.437,0.273,2.842,0.445,-0.618,1.646,-0.253,0.063,0.678,0.696,0.656,-0.389,-0.011,1.376,-1.395,-0.437,0.440,-1.500,-1.686,-0.075,-0.774,-2.645,0.129,-2.591,-1.731,-0.907,-3.323,-0.482,-0.948,-3.265,0.105,-2.359,-4.756,-0.610,-0.431,-5.362,-1.869,-0.199,-6.672,-1.976,0.284,-7.382,-0.817,0.528,-6.811,0.434,0.299,-5.514,0.552,-0.174,-7.747,1.531,0.703,-9.085,0.779,0.765,-8.756,-0.682,1.106,-2.425,0.352,0.005,-2.610,1.526,0.308,1.381,1.616,1.575,2.519,2.372,0.869,6.474,1.190,-0.638 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
1 | 7.990,1.845,-2.539,7.470,0.841,-1.554,7.933,-0.476,-1.574,7.434,-1.418,-0.670,6.450,-1.078,0.274,5.978,-2.143,1.220,5.962,0.241,0.268,4.680,0.830,1.365,5.237,1.952,2.092,4.068,-0.275,2.068,3.518,1.437,0.273,2.842,0.445,-0.618,1.646,-0.253,0.063,0.678,0.696,0.656,-0.389,-0.011,1.376,-1.395,-0.437,0.440,-1.500,-1.686,-0.075,-0.774,-2.645,0.129,-2.591,-1.731,-0.907,-3.323,-0.482,-0.948,-3.265,0.105,-2.359,-4.756,-0.610,-0.431,-5.362,-1.869,-0.199,-6.672,-1.976,0.284,-7.382,-0.817,0.528,-6.811,0.434,0.299,-5.514,0.552,-0.174,-7.747,1.531,0.703,-9.085,0.779,0.765,-8.756,-0.682,1.106,-2.425,0.352,0.005,-2.610,1.526,0.308,1.381,1.616,1.575,2.519,2.372,0.869,6.474,1.190,-0.638 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
2 | 6.910,3.662,1.340,6.712,2.190,1.116,7.724,1.408,0.555,7.547,0.031,0.389,6.355,-0.608,0.767,6.277,-2.103,0.618,5.320,0.190,1.294,3.745,-0.457,1.854,3.372,0.303,3.030,3.792,-1.901,1.898,2.688,-0.002,0.589,2.868,-0.706,-0.710,1.932,-1.928,-0.842,0.496,-1.653,-0.617,-0.310,-2.006,-1.785,-1.702,-2.042,-1.435,-2.332,-3.123,-0.898,-1.870,-4.226,-0.660,-3.664,-2.816,-0.732,-4.020,-1.549,-1.339,-4.918,-1.815,-2.556,-4.598,-0.545,-0.345,-4.562,-0.776,1.052,-5.051,0.165,1.966,-5.587,1.342,1.477,-5.624,1.596,0.106,-5.126,0.678,-0.806,-6.175,2.960,-0.171,-6.878,3.276,1.155,-6.115,2.513,2.248,-2.619,-1.107,-1.826,-2.386,-0.102,-2.493,0.274,-0.279,-0.130,1.248,0.076,1.012,5.506,1.577,1.464 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
3 | -6.853,-0.273,2.909,-6.498,-0.190,1.453,-6.985,-1.124,0.540,-6.673,-1.013,-0.819,-5.838,0.014,-1.301,-5.648,0.114,-2.789,-5.293,0.916,-0.368,-4.214,2.279,-0.820,-4.352,3.293,0.206,-4.439,2.612,-2.211,-2.663,1.622,-0.675,-2.172,0.728,-1.748,-0.688,0.383,-1.493,-0.460,-0.337,-0.224,-0.152,-1.758,-0.397,1.247,-1.891,-0.698,1.771,-2.030,-1.944,1.168,-2.118,-3.002,3.139,-2.074,-1.848,3.604,-2.004,-0.476,4.322,-3.311,-0.129,4.432,-0.754,-0.185,4.573,0.291,-1.133,5.297,1.455,-0.844,5.887,1.574,0.400,5.757,0.561,1.350,5.036,-0.591,1.079,6.414,0.952,2.638,7.319,2.103,2.178,6.642,2.740,0.955,2.235,-1.944,0.246,2.072,-1.968,1.461,-1.560,-0.129,0.738,-2.142,1.299,0.681,-5.649,0.824,0.992 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
4 | 7.092,-0.084,-3.459,6.800,0.355,-2.054,7.178,1.626,-1.615,6.935,2.026,-0.297,6.306,1.166,0.618,6.082,1.652,2.023,5.937,-0.117,0.174,5.124,-1.289,1.250,4.950,-2.536,0.532,5.792,-1.274,2.534,3.568,-0.609,1.449,2.821,-0.358,0.174,1.301,-0.306,0.411,0.760,-1.592,0.892,-0.586,-1.454,1.460,-1.531,-1.153,0.418,-2.155,-2.087,-0.345,-2.056,-3.300,-0.286,-2.989,-1.445,-1.230,-3.049,-0.015,-1.014,-2.541,0.715,-2.258,-4.433,0.468,-0.580,-4.602,1.802,-0.130,-5.846,2.292,0.281,-6.936,1.446,0.226,-6.798,0.131,-0.222,-5.566,-0.370,-0.617,-8.104,-0.597,-0.143,-9.095,0.570,-0.024,-8.342,1.723,0.654,-2.004,0.096,0.127,-1.650,1.137,0.674,1.692,-2.246,1.838,2.735,-1.310,2.479,6.196,-0.521,-1.147 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
5 | 7.986,2.111,0.617,7.400,0.868,0.014,7.820,0.421,-1.239,7.264,-0.730,-1.803,6.250,-1.453,-1.147,5.752,-2.708,-1.806,5.796,-0.975,0.097,4.515,-1.782,1.062,4.794,-1.508,2.458,4.366,-3.147,0.608,3.099,-0.936,0.648,2.583,-1.124,-0.736,1.149,-0.566,-0.855,1.070,0.844,-0.440,-0.242,1.456,-0.665,-1.314,0.827,0.060,-1.760,1.226,1.278,-1.316,2.118,1.982,-2.839,0.455,1.629,-3.230,-0.478,0.593,-3.029,-1.911,1.090,-4.646,-0.237,0.069,-5.104,-0.946,-1.071,-6.396,-0.779,-1.577,-7.238,0.113,-0.943,-6.812,0.824,0.180,-5.535,0.657,0.696,-7.914,1.686,0.714,-8.864,1.740,-0.492,-8.663,0.432,-1.271,-2.143,-0.133,-0.457,-2.029,-0.651,-1.563,1.566,1.000,0.940,3.014,0.488,1.079,6.388,0.166,0.675 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
6 | 7.501,-0.793,-2.837,6.603,-1.113,-1.679,6.050,-2.386,-1.525,5.227,-2.678,-0.433,4.927,-1.703,0.532,4.049,-2.084,1.690,5.483,-0.419,0.370,5.150,0.902,1.527,5.825,2.100,1.066,5.379,0.394,2.863,3.475,1.168,1.326,2.885,2.021,2.408,1.352,2.084,2.260,0.950,2.584,0.933,-0.495,2.780,0.791,-1.253,1.559,0.880,-1.872,1.125,2.010,-1.867,1.650,3.111,-2.570,-0.023,1.722,-2.600,-0.305,0.303,-1.888,-1.630,0.010,-4.040,-0.210,-0.199,-4.607,1.039,-0.561,-5.939,1.157,-0.973,-6.718,0.018,-1.004,-6.188,-1.222,-0.646,-4.867,-1.351,-0.244,-7.216,-2.301,-0.800,-8.512,-1.475,-0.824,-8.149,-0.109,-1.424,-1.678,0.832,-0.198,-1.388,1.048,-1.369,1.546,1.765,-0.135,3.081,1.701,-0.019,6.320,-0.133,-0.721 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
7 | 7.574,0.994,-3.319,7.285,0.479,-1.941,8.229,0.621,-0.920,7.981,0.104,0.354,6.784,-0.569,0.645,6.589,-1.121,2.030,5.843,-0.723,-0.390,4.297,-1.581,-0.131,3.571,-1.617,-1.385,4.579,-2.804,0.589,3.445,-0.524,0.901,3.176,0.837,0.342,2.115,1.585,1.173,0.808,0.907,1.283,-0.216,1.536,0.441,-1.524,1.152,0.904,-2.244,1.848,1.826,-1.942,2.888,2.388,-3.452,1.217,2.010,-3.605,0.054,1.161,-3.558,-1.205,2.038,-4.820,0.198,0.248,-5.035,1.412,-0.457,-6.128,1.586,-1.313,-7.019,0.542,-1.460,-6.827,-0.662,-0.780,-5.740,-0.850,0.062,-7.888,-1.654,-1.146,-8.962,-0.735,-1.745,-8.223,0.470,-2.345,-2.272,0.132,0.382,-1.932,-0.616,-0.526,0.932,-0.542,1.011,2.242,-1.140,1.549,6.098,-0.211,-1.673 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
8 | -6.445,1.361,2.250,-5.545,1.577,1.070,-6.077,2.007,-0.147,-5.244,2.234,-1.246,-3.854,2.040,-1.164,-3.029,2.317,-2.387,-3.323,1.598,0.061,-1.585,1.280,0.340,-1.221,1.976,1.556,-0.834,1.477,-0.881,-1.577,-0.401,0.666,-1.940,-1.255,-0.508,-2.028,-2.737,-0.095,-0.885,-3.276,0.651,0.148,-3.934,-0.143,1.018,-3.033,-0.849,0.833,-2.632,-2.133,-0.110,-2.886,-2.864,1.915,-1.885,-2.525,2.947,-1.815,-1.511,4.225,-2.468,-2.042,3.171,-0.407,-0.965,2.408,0.700,-1.407,2.586,1.978,-0.868,3.530,2.151,0.125,4.295,1.076,0.577,4.131,-0.194,0.046,5.264,1.516,1.629,4.657,2.863,2.051,3.913,3.415,0.827,2.288,-2.721,-0.444,2.824,-3.101,0.591,-0.417,-2.355,1.696,-0.299,-0.874,1.281,-4.165,1.379,1.169 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
9 | -7.618,0.873,1.586,-7.128,0.367,0.263,-7.897,-0.548,-0.463,-7.451,-1.034,-1.697,-6.220,-0.628,-2.240,-5.821,-1.172,-3.579,-5.436,0.274,-1.494,-3.803,0.814,-1.989,-3.320,0.017,-3.097,-3.841,2.259,-2.066,-2.858,0.389,-0.637,-1.538,1.091,-0.541,-0.365,0.126,-0.260,-0.560,-0.804,0.873,-0.107,-0.253,2.155,1.308,-0.461,2.287,1.855,-1.582,2.832,1.284,-2.546,3.315,3.223,-1.446,2.840,3.650,-0.125,2.430,4.243,0.594,3.646,4.580,-0.157,1.221,4.806,-1.351,0.487,5.690,-1.400,-0.596,6.341,-0.239,-0.961,6.120,0.955,-0.274,5.244,1.013,0.802,6.980,2.050,-0.824,7.380,1.468,-2.187,7.363,-0.058,-2.039,2.270,0.492,2.095,2.078,1.663,1.779,-1.972,-1.245,0.975,-2.775,-1.071,-0.325,-5.898,0.776,-0.262 | Cc1ccc(C)c(S(=O)(=O)N2CC[N+](C[N+]3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)CC2)c1 | pretrain | rdkit | train |
0 | 6.650,1.553,0.632,5.179,1.266,0.387,5.028,-0.099,-0.174,4.487,-0.156,-1.552,5.539,0.289,-2.555,4.557,-1.333,0.901,4.648,-2.601,0.209,5.229,-1.120,2.165,2.820,-1.004,1.158,1.873,-1.594,0.314,0.510,-1.376,0.538,0.093,-0.571,1.609,-1.348,-0.311,1.897,-1.684,-0.161,3.064,-2.167,-0.246,0.785,-3.525,0.071,0.819,-4.365,0.469,1.838,-5.553,0.862,1.209,-5.521,0.729,-0.110,-4.335,0.092,-0.337,-4.083,-0.461,-1.629,-4.779,0.052,-2.738,-4.555,-0.472,-4.013,-3.655,-1.517,-4.176,-3.442,-2.022,-5.397,-2.985,-2.060,-3.085,-3.203,-1.539,-1.807,-6.647,1.413,2.033,-5.981,1.334,3.760,-4.303,0.666,3.301,1.051,-0.018,2.473,2.413,-0.236,2.253 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
1 | 6.650,1.553,0.632,5.179,1.266,0.387,5.028,-0.099,-0.174,4.487,-0.156,-1.552,5.539,0.289,-2.555,4.557,-1.333,0.901,4.648,-2.601,0.209,5.229,-1.120,2.165,2.820,-1.004,1.158,1.873,-1.594,0.314,0.510,-1.376,0.538,0.093,-0.571,1.609,-1.348,-0.311,1.897,-1.684,-0.161,3.064,-2.167,-0.246,0.785,-3.525,0.071,0.819,-4.365,0.469,1.838,-5.553,0.862,1.209,-5.521,0.729,-0.110,-4.335,0.092,-0.337,-4.083,-0.461,-1.629,-4.779,0.052,-2.738,-4.555,-0.472,-4.013,-3.655,-1.517,-4.176,-3.442,-2.022,-5.397,-2.985,-2.060,-3.085,-3.203,-1.539,-1.807,-6.647,1.413,2.033,-5.981,1.334,3.760,-4.303,0.666,3.301,1.051,-0.018,2.473,2.413,-0.236,2.253 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
2 | -7.160,0.956,0.758,-5.765,0.768,0.187,-5.360,-0.641,0.325,-5.567,-1.521,-0.839,-4.585,-1.254,-1.965,-4.370,-1.112,1.605,-4.604,-0.223,2.724,-4.473,-2.548,1.759,-2.722,-0.768,1.017,-1.911,-1.819,0.570,-0.605,-1.557,0.145,-0.107,-0.249,0.191,1.273,0.086,-0.252,1.439,1.108,-0.906,2.253,-0.819,0.122,3.573,-0.686,-0.295,4.442,-1.713,-0.582,5.541,-1.108,-1.194,5.446,0.214,-1.259,4.312,0.494,-0.529,4.175,1.801,0.033,3.422,2.021,1.196,3.335,3.306,1.740,4.008,4.359,1.133,3.922,5.588,1.660,4.779,4.155,-0.005,4.871,2.873,-0.553,6.609,-1.971,-1.736,6.012,-3.694,-1.348,4.424,-3.184,-0.537,-0.921,0.797,0.646,-2.224,0.537,1.076 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
3 | 6.484,-1.387,-1.017,5.086,-0.843,-0.778,4.118,-1.952,-0.759,3.430,-2.267,-2.023,2.343,-1.267,-2.369,3.573,-2.571,0.711,2.938,-3.848,0.464,4.636,-2.440,1.685,2.289,-1.431,1.197,2.630,-0.250,1.867,1.623,0.623,2.284,0.278,0.317,2.032,-0.765,1.255,2.515,-0.604,1.818,3.595,-1.951,1.396,1.835,-2.142,1.433,0.458,-1.265,1.643,-0.586,-2.071,1.814,-1.717,-3.368,1.711,-1.465,-3.424,1.392,-0.136,-4.689,1.046,0.437,-4.792,0.344,1.647,-6.051,0.024,2.168,-7.200,0.391,1.477,-8.400,0.078,1.981,-7.118,1.065,0.267,-5.865,1.386,-0.259,-1.436,2.179,-3.000,0.353,2.386,-2.557,0.179,1.880,-0.781,-0.059,-0.896,1.415,0.947,-1.772,0.999 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
4 | 6.240,-0.793,2.950,5.074,-0.878,1.979,5.209,0.184,0.952,5.408,-0.308,-0.433,6.822,-0.839,-0.608,4.258,1.582,1.152,4.236,1.921,2.560,4.651,2.556,0.156,2.616,1.026,0.720,2.212,1.046,-0.619,0.919,0.639,-0.953,0.022,0.246,0.051,-1.342,-0.175,-0.361,-1.455,-0.874,-1.360,-2.372,0.270,0.453,-3.691,-0.116,0.246,-4.639,-0.327,1.221,-5.711,-0.940,0.569,-5.525,-1.076,-0.738,-4.353,-0.390,-0.971,-4.108,0.102,-2.290,-3.306,1.231,-2.512,-3.113,1.708,-3.812,-3.730,1.067,-4.880,-3.542,1.530,-6.123,-4.548,-0.037,-4.676,-4.746,-0.517,-3.380,-6.852,-1.408,1.380,-6.366,-0.949,3.120,-4.724,-0.205,2.685,0.429,0.238,1.392,1.725,0.640,1.728 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
5 | 6.161,1.416,-0.537,5.339,0.451,0.298,5.085,-0.856,-0.360,6.260,-1.767,-0.369,5.989,-2.932,0.567,4.120,-0.920,-1.759,3.820,-2.309,-2.035,4.720,-0.079,-2.771,2.600,-0.167,-1.228,2.235,1.094,-1.707,1.032,1.664,-1.286,0.190,0.967,-0.406,-1.084,1.614,0.014,-1.099,2.830,0.156,-2.153,0.750,0.150,-3.405,1.117,0.637,-3.851,2.255,1.276,-5.130,1.940,1.747,-5.519,0.709,1.438,-4.522,0.255,0.621,-4.728,-0.951,-0.117,-4.032,-1.213,-1.307,-4.264,-2.402,-2.005,-5.198,-3.314,-1.526,-5.417,-4.449,-2.201,-5.919,-3.055,-0.368,-5.694,-1.869,0.333,-5.852,2.934,2.565,-4.662,4.350,2.690,-3.317,3.578,1.656,0.568,-0.295,0.075,1.772,-0.867,-0.343 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
6 | 6.130,1.284,1.722,4.780,0.752,1.267,4.947,-0.524,0.532,5.502,-0.390,-0.837,6.858,-1.072,-0.902,3.760,-1.721,0.773,4.128,-2.892,0.006,3.483,-1.814,2.191,2.310,-1.018,0.004,1.457,-0.202,0.758,0.307,0.328,0.167,-0.004,0.009,-1.162,-1.169,0.619,-1.833,-0.993,1.146,-2.931,-2.386,0.739,-1.209,-2.964,-0.060,-0.232,-2.669,-1.316,0.261,-3.519,-1.493,1.361,-4.313,-0.455,1.585,-4.125,0.328,0.481,-5.068,1.363,0.207,-5.320,1.803,-1.101,-6.261,2.813,-1.329,-6.957,3.364,-0.259,-7.858,4.328,-0.486,-6.747,2.914,1.037,-5.810,1.904,1.272,-3.465,-2.765,2.109,-2.351,-3.821,1.069,-1.786,-2.457,-0.057,0.855,-0.805,-1.913,2.003,-1.337,-1.324 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
7 | 5.829,-0.650,1.778,4.517,0.006,1.392,4.636,0.947,0.256,5.470,2.151,0.472,6.880,2.023,-0.081,4.444,0.371,-1.324,5.302,-0.781,-1.491,4.493,1.493,-2.237,2.754,-0.193,-1.321,1.726,0.753,-1.256,0.394,0.330,-1.271,0.093,-1.039,-1.345,-1.311,-1.544,-1.364,-1.550,-2.558,-2.006,-2.211,-0.804,-0.619,-3.549,-1.145,-0.427,-4.292,-2.250,-0.789,-5.510,-2.118,-0.111,-5.586,-1.021,0.631,-4.445,-0.341,0.312,-4.315,1.021,0.717,-5.077,1.485,1.804,-4.971,2.813,2.222,-4.126,3.680,1.542,-4.027,4.955,1.939,-3.392,3.248,0.442,-3.491,1.918,0.021,-6.514,-3.193,-0.234,-5.719,-4.410,-1.382,-4.109,-3.490,-1.569,1.134,-1.976,-1.436,2.467,-1.556,-1.424 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
8 | -6.512,2.027,-1.075,-5.124,1.668,-0.572,-5.170,0.347,0.102,-4.868,0.374,1.553,-6.032,0.969,2.329,-4.608,-0.995,-0.784,-5.029,-0.847,-2.160,-4.909,-2.198,-0.036,-2.833,-0.791,-0.746,-2.095,-1.368,0.294,-0.703,-1.239,0.312,-0.050,-0.551,-0.721,1.431,-0.376,-0.733,1.907,0.601,-1.298,2.151,-1.400,-0.135,3.542,-1.392,-0.132,4.363,-2.485,-0.283,5.649,-1.965,-0.441,5.698,-0.642,-0.352,4.416,-0.291,0.008,4.208,0.987,0.613,3.130,1.222,1.479,2.971,2.477,2.074,3.893,3.485,1.816,3.735,4.684,2.391,4.981,3.263,0.982,5.145,2.011,0.385,6.754,-2.899,-0.735,5.921,-4.566,-0.754,4.203,-3.940,-0.439,-0.797,0.013,-1.764,-2.188,-0.119,-1.787 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
9 | -5.603,2.311,1.509,-4.515,1.606,0.718,-5.022,0.298,0.236,-5.126,0.167,-1.237,-6.305,0.971,-1.759,-4.554,-1.087,1.111,-4.571,-0.759,2.521,-5.287,-2.224,0.597,-2.845,-1.304,0.639,-1.828,-0.808,1.462,-0.489,-1.016,1.114,-0.169,-1.723,-0.054,1.244,-1.975,-0.463,1.498,-3.005,-1.075,2.132,-0.964,-0.150,3.511,-1.045,-0.329,4.346,-2.105,-0.614,5.643,-1.619,-0.416,5.681,-0.343,-0.053,4.377,0.054,-0.150,4.071,1.447,-0.084,2.907,1.972,-0.668,2.643,3.343,-0.588,3.544,4.184,0.056,3.283,5.495,0.127,4.715,3.686,0.611,4.987,2.318,0.533,6.780,-2.551,-0.553,5.976,-4.173,-0.949,4.223,-3.541,-0.935,-1.196,-2.252,-0.850,-2.534,-2.047,-0.503 | CC[N+](CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 | pretrain | rdkit | train |
0 | 3.425,1.587,2.992,3.116,0.504,2.127,4.044,0.415,1.037,3.603,-0.696,0.055,2.355,-0.285,-0.623,1.543,-1.433,-1.014,0.752,-1.978,0.196,-0.483,-2.056,-0.748,-1.808,-1.516,-0.259,-1.795,-0.136,-0.698,-2.821,0.750,-0.458,-2.758,1.945,-0.714,-3.899,0.129,0.088,-5.097,0.874,0.426,-6.054,-0.177,1.009,-5.745,1.485,-0.822,-4.815,1.927,1.502,-0.507,0.338,-1.151,0.185,-0.943,-1.591,4.615,-1.048,-1.017,6.090,-0.719,-0.949,5.209,0.000,-1.931 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
1 | 3.425,1.587,2.992,3.116,0.504,2.127,4.044,0.415,1.037,3.603,-0.696,0.055,2.355,-0.285,-0.623,1.543,-1.433,-1.014,0.752,-1.978,0.196,-0.483,-2.056,-0.748,-1.808,-1.516,-0.259,-1.795,-0.136,-0.698,-2.821,0.750,-0.458,-2.758,1.945,-0.714,-3.899,0.129,0.088,-5.097,0.874,0.426,-6.054,-0.177,1.009,-5.745,1.485,-0.822,-4.815,1.927,1.502,-0.507,0.338,-1.151,0.185,-0.943,-1.591,4.615,-1.048,-1.017,6.090,-0.719,-0.949,5.209,0.000,-1.931 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
2 | -6.252,2.459,-0.157,-5.342,1.565,-0.781,-4.143,1.408,-0.014,-3.201,0.397,-0.714,-1.782,0.517,-0.311,-1.548,0.221,1.101,-1.124,-1.253,1.297,-0.027,-0.723,2.266,1.379,-1.261,2.138,1.996,-0.381,1.172,3.293,-0.603,0.765,4.018,-1.456,1.262,3.654,0.234,-0.240,4.978,0.169,-0.827,4.977,1.260,-1.909,5.225,-1.185,-1.499,6.062,0.506,0.203,1.087,0.533,0.512,-0.085,0.607,1.479,-3.694,-1.023,-0.559,-3.185,-2.116,-1.469,-4.602,-1.634,-1.599 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
3 | -4.983,-3.052,-0.237,-4.409,-2.143,-1.167,-4.687,-0.771,-0.856,-3.751,-0.220,0.249,-2.324,-0.518,-0.011,-1.752,0.293,-1.085,-0.991,1.507,-0.505,0.144,1.177,-1.517,1.575,1.166,-1.029,1.775,-0.199,-0.591,2.949,-0.659,-0.040,3.081,-1.779,0.437,3.929,0.280,-0.096,5.253,0.010,0.429,6.042,1.304,0.175,5.933,-1.133,-0.331,5.213,-0.248,1.939,0.573,-1.001,-0.532,-0.363,-0.284,-1.493,-4.011,1.236,0.525,-5.029,1.646,1.563,-3.565,1.863,1.824 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
4 | -3.536,3.437,-0.336,-3.413,2.067,0.017,-3.275,1.234,-1.144,-3.090,-0.252,-0.750,-1.928,-0.356,0.153,-1.535,-1.734,0.425,-0.805,-2.355,-0.785,0.222,-2.923,0.237,1.693,-2.784,-0.060,1.987,-1.417,0.295,3.211,-0.865,-0.006,4.108,-1.479,-0.568,3.290,0.429,0.398,4.494,1.206,0.179,4.786,1.374,-1.316,5.688,0.613,0.934,4.177,2.588,0.773,0.919,-0.702,0.969,-0.166,-1.752,1.169,-4.308,-0.918,-0.144,-5.676,-0.280,-0.038,-4.865,-0.517,1.204 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
5 | 5.096,-3.254,-0.947,4.797,-1.866,-0.880,3.758,-1.598,0.070,3.455,-0.081,0.116,2.202,0.125,0.868,1.565,1.395,0.530,0.847,1.307,-0.835,-0.350,2.038,-0.160,-1.747,1.505,-0.379,-1.917,0.543,0.690,-3.052,-0.218,0.857,-3.152,-1.110,1.689,-4.032,0.149,-0.009,-5.318,-0.522,-0.009,-5.174,-2.004,-0.374,-6.050,-0.327,1.323,-6.120,0.179,-1.116,-0.717,0.246,1.439,0.156,1.465,1.185,4.573,0.670,0.809,5.850,0.987,0.067,4.909,2.095,0.435 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
6 | -5.353,0.875,2.776,-5.066,0.301,1.508,-3.657,0.244,1.259,-3.393,-0.420,-0.112,-1.988,-0.342,-0.544,-1.654,0.986,-1.053,-0.827,1.778,-0.025,0.158,2.127,-1.175,1.624,1.875,-0.913,1.710,0.435,-0.997,2.808,-0.294,-0.596,2.930,-1.495,-0.797,3.720,0.484,0.042,4.952,-0.082,0.557,5.824,-0.643,-0.571,4.674,-1.127,1.643,5.685,1.107,1.198,0.697,-0.170,-1.835,-0.382,0.899,-1.947,-3.692,-1.907,-0.048,-5.077,-2.424,-0.355,-3.952,-2.687,-1.315 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
7 | -3.936,-1.029,3.027,-3.606,-0.905,1.651,-4.315,0.180,1.034,-3.935,0.280,-0.467,-2.475,0.241,-0.668,-1.860,1.519,-0.315,-1.104,1.422,1.029,0.054,2.199,0.337,1.469,1.699,0.506,1.619,0.719,-0.547,2.753,-0.040,-0.728,2.850,-0.923,-1.570,3.736,0.317,0.139,5.021,-0.353,0.125,5.829,0.335,1.237,4.881,-1.839,0.474,5.748,-0.142,-1.207,0.427,0.458,-1.327,-0.471,1.643,-1.008,-4.616,-0.829,-1.250,-4.104,-1.309,-2.590,-4.048,-2.223,-1.394 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
8 | -2.346,2.687,-0.360,-3.687,2.360,-0.697,-4.249,1.333,0.126,-3.695,-0.090,-0.175,-2.473,-0.333,0.621,-1.742,-1.519,0.179,-1.011,-1.272,-1.158,0.222,-1.975,-0.519,1.582,-1.332,-0.667,1.657,-0.424,0.458,2.718,0.424,0.684,2.732,1.264,1.574,3.728,0.206,-0.196,4.947,0.991,-0.142,5.691,0.776,1.180,5.813,0.440,-1.286,4.668,2.474,-0.411,0.440,-0.297,1.228,-0.341,-1.548,0.857,-4.735,-1.129,0.183,-5.923,-1.349,-0.725,-4.867,-2.409,-0.610 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
9 | -3.543,2.437,-0.020,-3.435,1.616,-1.169,-4.201,0.410,-1.118,-3.781,-0.667,-0.075,-2.339,-0.794,0.211,-1.619,-1.281,-0.966,-0.966,-0.115,-1.739,0.308,-1.002,-1.843,1.652,-0.383,-1.531,1.810,-0.612,-0.110,2.902,-0.190,0.613,2.979,-0.271,1.832,3.870,0.316,-0.193,5.111,0.824,0.358,4.864,2.027,1.275,5.914,1.297,-0.864,5.903,-0.283,1.064,0.616,-1.069,0.564,-0.179,-1.716,-0.560,-4.454,-0.437,1.266,-5.899,-0.821,1.477,-4.812,-1.611,2.149 | COC[C@@H]([NH+][C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)C1CC1 | pretrain | rdkit | train |
0 | -3.072,3.139,1.370,-3.449,1.795,1.101,-4.007,1.652,-0.200,-4.390,0.184,-0.464,-5.106,0.093,-1.818,-3.223,-0.847,-0.384,-2.700,-1.074,1.053,-1.265,-0.589,1.258,-0.381,-1.230,0.291,0.926,-1.370,0.604,1.579,-1.042,1.701,2.896,-1.403,1.513,2.959,-1.930,0.310,4.119,-2.504,-0.407,4.698,-1.436,-1.773,5.322,-0.047,-0.844,4.683,1.186,-0.941,5.202,2.250,-0.223,6.300,2.165,0.558,6.903,0.960,0.628,6.460,-0.164,-0.049,1.747,-1.956,-0.325,-0.852,-1.441,-1.070,-2.072,-0.567,-1.367 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
1 | -3.072,3.139,1.370,-3.449,1.795,1.101,-4.007,1.652,-0.200,-4.390,0.184,-0.464,-5.106,0.093,-1.818,-3.223,-0.847,-0.384,-2.700,-1.074,1.053,-1.265,-0.589,1.258,-0.381,-1.230,0.291,0.926,-1.370,0.604,1.579,-1.042,1.701,2.896,-1.403,1.513,2.959,-1.930,0.310,4.119,-2.504,-0.407,4.698,-1.436,-1.773,5.322,-0.047,-0.844,4.683,1.186,-0.941,5.202,2.250,-0.223,6.300,2.165,0.558,6.903,0.960,0.628,6.460,-0.164,-0.049,1.747,-1.956,-0.325,-0.852,-1.441,-1.070,-2.072,-0.567,-1.367 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
2 | -6.091,1.657,-2.062,-5.491,1.054,-0.924,-5.207,-0.327,-1.146,-4.572,-0.931,0.121,-4.383,-2.441,-0.064,-3.276,-0.183,0.554,-2.158,-0.181,-0.511,-0.761,-0.462,0.051,-0.546,0.285,1.278,0.702,0.662,1.646,1.138,1.144,2.793,2.493,1.367,2.653,2.793,1.004,1.425,4.092,1.053,0.718,4.811,-0.617,0.540,6.344,-0.190,-0.260,6.364,0.326,-1.554,7.591,0.627,-2.120,8.771,0.448,-1.491,8.725,-0.071,-0.244,7.549,-0.404,0.406,1.708,0.557,0.721,-1.533,0.160,2.349,-2.744,-0.668,1.911 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
3 | 7.259,-0.411,-0.361,6.052,-0.965,-0.864,4.917,-0.165,-0.530,3.674,-0.711,-1.262,3.430,-2.181,-0.892,2.443,0.211,-1.032,1.829,0.103,0.373,0.652,1.066,0.547,-0.337,0.879,-0.516,-1.567,1.432,-0.336,-2.471,1.802,-1.223,-3.539,2.320,-0.523,-3.229,2.207,0.753,-3.982,2.592,1.970,-5.785,2.314,1.852,-5.818,0.554,1.553,-5.521,-0.357,2.566,-5.589,-1.710,2.268,-5.934,-2.198,1.055,-6.216,-1.293,0.092,-6.178,0.079,0.291,-1.987,1.665,0.948,0.173,0.936,-1.888,1.338,-0.039,-2.073 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
4 | 5.805,-0.627,-2.898,5.232,0.623,-2.539,3.968,0.497,-1.885,4.123,0.203,-0.380,4.889,1.345,0.303,2.774,-0.080,0.337,1.726,1.033,0.181,0.453,0.705,0.967,0.018,-0.669,0.744,-1.232,-1.034,1.115,-1.943,-2.094,0.789,-3.153,-1.988,1.443,-3.096,-0.867,2.128,-4.109,-0.264,3.023,-4.786,1.310,2.387,-5.493,0.798,0.829,-6.353,-0.292,0.716,-6.866,-0.597,-0.534,-6.594,0.108,-1.652,-5.768,1.166,-1.514,-5.204,1.550,-0.309,-1.904,-0.212,1.982,0.676,-1.443,-0.296,2.188,-1.455,-0.062 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
5 | -6.399,1.039,1.623,-5.578,0.246,0.776,-4.354,-0.114,1.411,-3.480,-0.941,0.446,-4.126,-2.323,0.255,-3.248,-0.236,-0.930,-2.716,1.205,-0.812,-1.280,1.253,-0.291,-0.404,0.427,-1.125,0.927,0.659,-0.976,1.556,1.644,-0.366,2.908,1.425,-0.523,3.016,0.314,-1.218,4.227,-0.385,-1.703,4.733,-1.733,-0.577,5.899,-0.858,0.450,7.251,-1.182,0.369,8.142,-0.488,1.170,7.775,0.487,2.027,6.456,0.767,2.101,5.489,0.125,1.347,1.803,-0.225,-1.552,-0.832,-0.954,-1.359,-2.278,-0.998,-1.855 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
6 | -6.084,1.530,1.670,-4.930,1.722,0.864,-5.004,0.978,-0.350,-3.730,1.201,-1.186,-3.714,2.656,-1.688,-2.412,0.867,-0.423,-1.175,0.920,-1.355,-0.352,-0.370,-1.391,-0.057,-0.822,-0.045,1.073,-1.508,0.238,1.454,-2.086,1.360,2.689,-2.651,1.128,2.984,-2.373,-0.123,4.182,-2.746,-0.907,5.219,-1.311,-1.361,5.674,-0.679,0.246,5.484,0.677,0.508,5.862,1.167,1.746,6.419,0.411,2.715,6.600,-0.896,2.433,6.255,-1.482,1.226,2.000,-1.666,-0.758,-1.120,-0.825,0.951,-2.470,-0.475,0.327 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
7 | -6.598,-2.301,-0.142,-6.016,-1.017,0.039,-4.596,-1.093,0.178,-4.019,0.321,0.402,-4.677,0.951,1.642,-2.462,0.309,0.513,-1.795,-0.267,-0.752,-0.268,-0.224,-0.685,0.194,1.130,-0.394,1.500,1.418,-0.636,2.280,2.340,-0.106,3.519,2.215,-0.697,3.411,1.224,-1.556,4.429,0.671,-2.476,4.897,-1.054,-2.092,5.479,-0.948,-0.405,6.217,0.123,0.093,6.626,0.083,1.417,6.368,-0.943,2.255,5.666,-1.976,1.746,5.209,-2.025,0.440,2.158,0.677,-1.583,-0.363,1.730,0.818,-1.890,1.719,0.768 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
8 | -7.145,0.156,-0.671,-6.081,1.095,-0.604,-4.963,0.577,0.119,-3.801,1.592,0.080,-4.276,2.925,0.687,-2.517,1.069,0.798,-2.183,-0.392,0.432,-0.729,-0.748,0.738,0.164,0.098,-0.038,1.263,-0.408,-0.640,2.045,0.122,-1.560,3.025,-0.805,-1.842,2.790,-1.831,-1.054,3.512,-3.117,-0.947,4.683,-3.162,0.455,5.845,-1.878,0.016,6.400,-1.763,-1.257,7.306,-0.740,-1.491,7.703,0.143,-0.551,7.163,0.002,0.677,6.246,-0.982,1.008,1.683,-1.659,-0.269,-0.305,1.411,-0.462,-1.287,1.981,0.563 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
9 | 4.468,-2.767,0.488,4.022,-1.438,0.724,3.435,-1.300,2.016,2.938,0.143,2.222,4.153,1.080,2.335,1.965,0.640,1.109,0.839,-0.356,0.793,-0.085,0.176,-0.306,-0.493,1.556,-0.060,-1.589,2.032,-0.695,-2.359,3.067,-0.420,-3.359,3.094,-1.371,-3.127,2.074,-2.169,-3.881,1.596,-3.349,-5.236,0.451,-2.901,-4.303,-0.862,-2.136,-4.409,-1.065,-0.761,-3.658,-2.076,-0.190,-2.830,-2.883,-0.889,-2.764,-2.678,-2.223,-3.475,-1.693,-2.887,-2.010,1.368,-1.817,-0.131,2.159,1.211,1.375,2.031,1.449 | COC[C@@H](C)C1CCN(C2=N[N+]=C(CSC3=CC=[N+]C=C3)O2)CC1 | pretrain | rdkit | train |
0 | 8.154,0.098,1.842,7.271,-0.339,0.711,7.820,-0.851,-0.465,6.985,-1.222,-1.513,5.599,-1.071,-1.393,5.002,-0.543,-0.235,3.617,-0.410,-0.139,2.972,-0.166,1.151,1.529,-0.668,1.128,0.711,-0.147,-0.069,-0.453,0.601,0.438,-1.497,0.907,-0.554,-2.565,1.823,0.083,-3.692,1.019,0.730,-4.489,0.181,-0.318,-5.002,-1.116,0.354,-5.990,-0.837,1.496,-6.855,0.323,1.270,-7.047,0.598,-0.146,-5.727,0.981,-0.830,-3.581,-0.169,-1.531,-2.128,-0.384,-1.118,1.574,0.680,-1.028,2.870,-0.060,-1.355,5.874,-0.186,0.808 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
1 | 8.154,0.098,1.842,7.271,-0.339,0.711,7.820,-0.851,-0.465,6.985,-1.222,-1.513,5.599,-1.071,-1.393,5.002,-0.543,-0.235,3.617,-0.410,-0.139,2.972,-0.166,1.151,1.529,-0.668,1.128,0.711,-0.147,-0.069,-0.453,0.601,0.438,-1.497,0.907,-0.554,-2.565,1.823,0.083,-3.692,1.019,0.730,-4.489,0.181,-0.318,-5.002,-1.116,0.354,-5.990,-0.837,1.496,-6.855,0.323,1.270,-7.047,0.598,-0.146,-5.727,0.981,-0.830,-3.581,-0.169,-1.531,-2.128,-0.384,-1.118,1.574,0.680,-1.028,2.870,-0.060,-1.355,5.874,-0.186,0.808 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
2 | 8.000,1.372,-1.504,7.137,0.605,-0.548,7.669,0.055,0.618,6.845,-0.649,1.490,5.482,-0.800,1.207,4.902,-0.246,0.057,3.540,-0.378,-0.254,2.875,0.868,-0.674,1.358,0.806,-0.490,0.824,-0.522,-1.022,-0.642,-0.635,-1.068,-1.356,-0.430,0.199,-1.877,1.020,0.315,-3.157,1.088,1.145,-4.337,0.332,0.469,-5.081,1.275,-0.508,-6.328,0.624,-1.122,-7.081,-0.237,-0.206,-6.817,0.091,1.190,-5.345,-0.118,1.570,-3.802,-0.904,-0.319,-2.509,-1.451,0.281,1.476,-1.725,-0.321,2.728,-1.353,0.476,5.764,0.452,-0.811 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
3 | -7.106,-2.620,0.346,-6.641,-1.197,0.256,-7.562,-0.147,0.180,-7.119,1.171,0.070,-5.751,1.449,0.029,-4.808,0.415,0.092,-3.421,0.636,0.038,-2.956,0.847,-1.346,-1.552,1.464,-1.376,-0.733,0.994,-0.170,0.648,1.492,-0.302,1.610,0.869,0.622,2.938,1.656,0.604,3.883,1.134,-0.476,4.339,-0.329,-0.193,4.590,-1.017,-1.560,5.264,-2.389,-1.445,6.293,-2.483,-0.406,6.782,-1.168,-0.005,5.665,-0.335,0.632,3.236,-1.086,0.612,1.830,-0.613,0.249,-1.402,1.453,1.141,-2.921,1.610,1.008,-5.271,-0.905,0.194 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
4 | 8.329,0.910,0.733,7.293,0.023,0.105,7.674,-1.105,-0.624,6.704,-1.940,-1.172,5.348,-1.660,-0.976,4.925,-0.547,-0.232,3.548,-0.316,-0.051,3.116,1.023,0.353,1.624,1.215,0.071,0.785,-0.050,0.314,-0.527,0.279,0.898,-1.455,0.949,-0.026,-1.969,-0.024,-1.108,-3.375,0.350,-1.569,-4.422,0.192,-0.426,-4.928,-1.284,-0.363,-6.432,-1.425,-0.091,-6.902,-0.395,0.821,-6.807,0.938,0.227,-5.633,1.102,-0.751,-3.786,0.590,0.945,-2.616,1.561,0.785,1.530,-1.013,1.241,2.856,-1.442,0.607,5.924,0.285,0.299 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
5 | 7.863,-1.521,0.298,6.940,-0.374,0.005,7.349,0.676,-0.814,6.475,1.726,-1.076,5.182,1.720,-0.539,4.712,0.664,0.256,3.430,0.632,0.806,2.563,1.818,0.799,1.691,1.847,-0.459,0.879,0.547,-0.638,-0.213,0.523,0.353,-1.179,-0.578,0.217,-1.941,-0.510,-1.123,-3.310,-1.176,-1.015,-4.250,-0.418,-0.028,-5.266,-1.426,0.590,-6.576,-1.467,-0.195,-7.274,-0.180,-0.164,-6.383,0.980,-0.162,-5.026,0.689,-0.800,-3.414,0.243,1.112,-2.146,-0.550,1.421,1.835,-0.656,-0.548,2.668,-0.630,0.734,5.632,-0.369,0.521 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
6 | 7.829,0.642,1.961,6.960,0.823,0.751,7.404,1.581,-0.332,6.573,1.766,-1.432,5.291,1.205,-1.446,4.796,0.450,-0.371,3.520,-0.102,-0.397,2.460,0.528,-1.191,1.102,0.308,-0.530,0.767,-1.185,-0.431,-0.264,-1.475,0.574,-1.651,-1.076,0.300,-2.128,-1.222,-1.147,-3.639,-0.991,-1.302,-4.252,0.064,-0.337,-4.917,-0.626,0.892,-6.415,-0.848,0.690,-7.144,0.412,0.539,-6.403,1.443,-0.185,-5.332,0.873,-1.112,-3.135,1.018,0.145,-1.988,0.311,0.877,2.023,-2.024,-0.119,3.150,-1.201,0.498,5.663,0.278,0.722 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
7 | 7.935,-0.139,1.713,7.168,-0.117,0.425,7.815,-0.364,-0.786,7.086,-0.376,-1.970,5.705,-0.154,-1.946,5.009,0.079,-0.749,3.636,0.300,-0.741,2.790,-0.328,-1.761,1.420,-0.680,-1.185,0.686,0.562,-0.655,-0.340,0.208,0.344,-1.458,-0.605,-0.157,-2.130,-1.246,1.075,-3.574,-1.636,0.772,-4.468,-0.393,0.497,-5.640,-0.808,-0.444,-7.001,-0.228,-0.037,-6.900,1.155,0.413,-6.063,1.281,1.609,-5.076,0.125,1.824,-3.621,0.744,-0.155,-2.472,0.196,-0.999,1.671,1.576,-0.045,2.972,0.921,0.409,5.777,0.091,0.429 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
8 | 7.963,-0.097,-1.625,6.953,-0.272,-0.530,7.352,-0.561,0.773,6.395,-0.694,1.773,5.037,-0.540,1.472,4.585,-0.260,0.173,3.236,-0.088,-0.106,2.210,-0.840,0.614,1.094,0.110,1.065,0.892,1.276,0.081,-0.382,2.001,0.148,-1.672,1.309,0.138,-1.848,0.144,-0.836,-3.311,-0.325,-0.910,-4.064,-0.357,0.454,-5.082,0.813,0.558,-6.302,0.642,-0.353,-6.978,-0.635,-0.132,-6.064,-1.754,-0.348,-4.860,-1.682,0.593,-3.049,-0.274,1.616,-2.149,0.963,1.562,1.305,0.873,-1.340,2.802,0.526,-1.370,5.581,-0.118,-0.810 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
9 | -6.576,-2.482,-0.035,-6.162,-1.100,-0.448,-6.825,-0.434,-1.476,-6.435,0.852,-1.828,-5.385,1.479,-1.147,-4.693,0.851,-0.098,-3.658,1.490,0.567,-2.856,2.510,-0.120,-1.431,2.576,0.443,-0.905,1.157,0.704,0.498,1.213,1.145,1.204,-0.076,1.083,2.491,0.016,1.928,3.697,0.433,1.089,4.038,-0.614,-0.011,4.689,0.138,-1.208,5.733,-0.717,-1.926,6.860,-1.056,-1.055,6.491,-1.248,0.348,5.036,-1.676,0.532,2.750,-1.360,-0.466,1.509,-0.475,-0.377,-1.787,0.432,1.741,-3.172,1.062,1.875,-5.115,-0.449,0.230 | Cc1cccc(N2CCC(NC3CCC4(CCNCC4)CC3)CC2)c1 | pretrain | rdkit | train |
0 | 6.915,4.756,-0.011,6.339,3.497,-0.360,6.578,2.500,0.534,7.249,2.631,1.552,5.928,1.177,0.115,7.045,0.175,-0.155,5.105,1.326,-1.056,3.956,0.577,-1.027,2.859,0.910,-0.212,2.761,2.663,0.945,1.712,0.106,-0.204,1.634,-1.005,-1.047,0.424,-1.854,-1.065,-0.541,-1.640,-0.233,-1.658,-2.465,-0.269,-2.887,-1.914,0.136,-3.030,-0.486,0.388,-4.042,0.209,1.032,-3.711,1.590,0.988,-4.301,2.782,1.454,-5.481,2.677,2.138,-6.273,3.858,2.218,-3.619,3.988,1.208,-2.407,4.012,0.504,-1.826,2.837,0.024,-2.512,1.657,0.294,-2.109,0.415,-0.081,-3.962,-2.631,0.293,-3.908,-4.003,0.040,-5.081,-4.753,0.167,-5.078,-6.130,-0.071,-3.896,-6.772,-0.440,-2.720,-6.034,-0.569,-2.735,-4.652,-0.330,-1.505,-3.848,-0.446,-0.446,-4.439,-0.659,2.680,-1.304,-1.919,3.828,-0.502,-1.920,5.291,-0.954,-3.363 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
1 | 6.915,4.756,-0.011,6.339,3.497,-0.360,6.578,2.500,0.534,7.249,2.631,1.552,5.928,1.177,0.115,7.045,0.175,-0.155,5.105,1.326,-1.056,3.956,0.577,-1.027,2.859,0.910,-0.212,2.761,2.663,0.945,1.712,0.106,-0.204,1.634,-1.005,-1.047,0.424,-1.854,-1.065,-0.541,-1.640,-0.233,-1.658,-2.465,-0.269,-2.887,-1.914,0.136,-3.030,-0.486,0.388,-4.042,0.209,1.032,-3.711,1.590,0.988,-4.301,2.782,1.454,-5.481,2.677,2.138,-6.273,3.858,2.218,-3.619,3.988,1.208,-2.407,4.012,0.504,-1.826,2.837,0.024,-2.512,1.657,0.294,-2.109,0.415,-0.081,-3.962,-2.631,0.293,-3.908,-4.003,0.040,-5.081,-4.753,0.167,-5.078,-6.130,-0.071,-3.896,-6.772,-0.440,-2.720,-6.034,-0.569,-2.735,-4.652,-0.330,-1.505,-3.848,-0.446,-0.446,-4.439,-0.659,2.680,-1.304,-1.919,3.828,-0.502,-1.920,5.291,-0.954,-3.363 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
2 | 7.857,2.741,1.049,6.943,1.670,1.289,6.748,0.855,0.207,7.298,1.003,-0.876,5.742,-0.244,0.561,6.422,-1.240,1.496,5.326,-0.911,-0.645,3.990,-1.225,-0.673,2.991,-0.255,-0.867,3.395,1.772,-1.259,1.640,-0.622,-0.877,1.280,-1.964,-0.732,-0.143,-2.365,-0.717,-1.073,-1.490,-0.913,-2.403,-1.890,-0.891,-3.362,-0.928,-0.528,-2.963,0.377,-0.017,-3.687,1.554,0.090,-2.835,2.532,0.672,-2.955,3.894,1.020,-4.158,4.497,0.769,-4.277,5.873,1.104,-1.833,4.520,1.592,-0.638,3.822,1.813,-0.514,2.474,1.474,-1.636,1.877,0.909,-1.715,0.580,0.514,-4.643,-1.144,-0.612,-5.095,-2.384,-1.066,-6.472,-2.623,-1.096,-6.974,-3.847,-1.546,-6.100,-4.844,-1.974,-4.725,-4.617,-1.949,-4.231,-3.387,-1.491,-2.784,-3.113,-1.463,-2.029,-3.950,-1.960,2.260,-2.947,-0.611,3.611,-2.578,-0.605,5.012,-4.145,-0.557 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
3 | -6.663,4.434,2.414,-5.932,3.924,1.300,-6.213,2.617,1.010,-7.027,1.932,1.617,-5.363,2.156,-0.180,-5.945,2.765,-1.451,-5.402,0.719,-0.260,-4.196,0.152,-0.586,-3.130,0.068,0.328,-3.262,0.685,2.332,-1.915,-0.516,-0.053,-1.768,-1.049,-1.335,-0.490,-1.660,-1.756,0.499,-1.748,-0.928,1.686,-2.335,-1.347,2.869,-1.924,-0.710,2.874,-0.779,0.189,3.777,-0.421,1.178,3.333,0.808,1.741,3.787,1.670,2.762,4.920,1.299,3.431,5.478,2.246,4.334,3.033,2.831,3.018,1.875,3.126,2.288,1.423,2.279,1.273,2.184,1.138,1.039,1.914,0.195,0.096,4.012,-2.519,-0.890,4.083,-3.601,-1.768,5.327,-4.196,-1.994,5.451,-5.284,-2.861,4.326,-5.787,-3.511,3.079,-5.203,-3.292,2.967,-4.110,-2.422,1.661,-3.481,-2.156,0.656,-4.013,-2.628,-2.836,-1.034,-2.232,-4.053,-0.457,-1.847,-5.646,-0.624,-3.211 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
4 | 8.591,-0.846,0.114,7.226,-0.558,0.411,6.912,0.767,0.375,7.716,1.669,0.160,5.435,1.016,0.692,5.332,1.353,2.174,4.628,-0.134,0.384,3.432,0.173,-0.214,3.346,0.567,-1.562,5.000,0.603,-2.861,2.106,0.876,-2.134,0.942,0.740,-1.379,-0.349,1.065,-2.018,-1.483,0.428,-1.945,-1.509,-0.847,-1.401,-2.472,-1.169,-0.434,-3.413,-0.165,0.038,-3.933,1.002,-0.497,-4.824,1.560,0.462,-5.643,2.708,0.527,-5.626,3.548,-0.553,-6.523,4.650,-0.532,-6.401,2.900,1.696,-6.352,1.988,2.758,-5.547,0.849,2.699,-4.805,0.682,1.534,-3.965,-0.355,1.284,-2.540,-2.349,0.108,-1.647,-3.343,-0.298,-1.684,-4.582,0.346,-0.814,-5.608,-0.032,0.103,-5.403,-1.062,0.148,-4.172,-1.713,-0.727,-3.150,-1.324,-0.694,-1.833,-1.977,0.028,-1.676,-2.962,1.004,0.308,-0.054,2.243,-0.006,0.514,2.207,-0.829,2.445 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
5 | 8.446,-3.559,-0.642,7.144,-3.203,-0.177,7.128,-2.154,0.691,8.127,-1.570,1.098,5.708,-1.816,1.151,5.419,-2.639,2.401,4.746,-2.110,0.122,3.779,-1.146,-0.015,2.467,-1.433,0.397,1.889,-3.320,1.115,1.460,-0.470,0.287,1.746,0.774,-0.279,0.688,1.795,-0.427,-0.493,1.589,0.057,-1.467,2.565,-0.102,-2.806,2.141,-0.154,-3.138,0.726,-0.248,-4.323,0.063,0.032,-4.118,-1.317,-0.248,-4.899,-2.488,-0.160,-6.180,-2.351,0.300,-6.963,-3.532,0.405,-4.299,-3.700,-0.549,-2.977,-3.748,-1.011,-2.201,-2.591,-1.103,-2.815,-1.407,-0.712,-2.230,-0.181,-0.729,-3.810,2.969,-0.136,-3.557,4.341,-0.084,-4.640,5.222,-0.126,-4.439,6.604,-0.073,-3.147,7.118,0.025,-2.059,6.248,0.068,-2.271,4.864,0.010,-1.141,3.919,0.065,-0.016,4.373,0.278,3.025,1.050,-0.763,4.034,0.084,-0.649,5.864,0.544,-1.577 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
6 | 8.278,-2.664,2.922,7.170,-1.834,2.581,7.314,-1.161,1.404,8.310,-1.208,0.688,6.091,-0.294,1.105,6.203,0.986,1.927,4.897,-1.021,1.436,3.845,-0.768,0.592,2.737,-0.060,1.086,2.581,0.544,3.093,1.646,0.223,0.257,1.637,-0.237,-1.062,0.476,0.020,-1.939,-0.562,0.644,-1.489,-1.629,0.855,-2.352,-2.928,0.836,-1.815,-3.176,0.430,-0.437,-4.341,0.488,0.316,-4.051,-0.052,1.598,-4.774,-0.274,2.786,-6.093,0.097,2.811,-6.921,-0.626,3.714,-4.085,-0.826,3.880,-2.732,-1.176,3.789,-2.014,-0.984,2.608,-2.714,-0.418,1.548,-2.194,-0.146,0.325,-3.978,1.156,-2.515,-3.819,1.537,-3.849,-4.960,1.843,-4.596,-4.853,2.244,-5.930,-3.600,2.341,-6.530,-2.454,2.036,-5.796,-2.573,1.632,-4.460,-1.382,1.316,-3.654,-0.272,1.496,-4.158,2.699,-1.000,-1.550,3.789,-1.286,-0.716,5.217,-2.622,-1.490 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
7 | 8.015,2.858,1.824,7.305,2.145,0.807,6.182,2.787,0.371,5.801,3.868,0.800,5.469,1.930,-0.684,6.372,1.783,-1.906,4.238,2.572,-1.056,3.184,1.710,-1.222,2.520,1.112,-0.135,2.959,1.537,1.881,1.441,0.246,-0.351,0.985,0.009,-1.649,-0.182,-0.865,-1.886,-0.873,-1.337,-0.898,-1.950,-2.166,-1.185,-3.059,-2.127,-0.324,-3.165,-1.096,0.704,-2.562,0.133,0.906,-3.100,0.696,2.101,-2.903,1.890,2.826,-1.966,2.757,2.340,-1.920,4.052,2.932,-3.677,2.084,3.990,-4.613,1.130,4.410,-4.811,-0.055,3.697,-4.032,-0.223,2.553,-4.079,-1.297,1.717,-4.045,-2.970,-0.417,-4.016,-3.956,-1.399,-5.101,-4.830,-1.502,-5.115,-5.837,-2.466,-4.038,-5.980,-3.337,-2.948,-5.115,-3.241,-2.947,-4.106,-2.274,-1.807,-3.183,-2.140,-0.814,-3.375,-2.842,1.593,0.641,-2.735,2.673,1.505,-2.515,3.409,2.525,-4.193 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
8 | 7.623,2.098,3.637,7.084,1.394,2.518,6.431,2.192,1.620,6.319,3.405,1.728,5.853,1.334,0.489,7.000,0.843,-0.388,4.946,2.133,-0.296,3.812,1.463,-0.684,3.636,1.163,-2.048,4.997,1.787,-3.528,2.503,0.470,-2.491,1.518,0.106,-1.574,0.318,-0.609,-2.057,-0.590,-1.000,-1.225,-1.703,-1.681,-1.701,-2.898,-1.569,-0.966,-3.031,-0.607,0.123,-4.007,-0.499,1.103,-3.691,0.635,1.898,-4.263,1.274,3.016,-5.399,0.728,3.554,-6.292,1.659,4.161,-3.609,2.406,3.534,-2.441,2.906,2.943,-1.877,2.292,1.822,-2.535,1.164,1.342,-2.144,0.428,0.270,-3.950,-2.290,-1.221,-3.910,-3.207,-2.273,-5.062,-3.945,-2.559,-5.073,-4.877,-3.600,-3.926,-5.078,-4.367,-2.771,-4.348,-4.090,-2.771,-3.414,-3.044,-1.560,-2.643,-2.712,-0.522,-2.912,-3.316,1.643,0.457,-0.229,2.774,1.156,0.212,2.736,1.800,2.212 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
9 | 9.009,2.735,-0.790,7.584,2.646,-0.842,7.013,2.213,0.324,7.640,1.931,1.337,5.492,2.130,0.155,4.931,3.547,0.111,4.930,1.417,1.273,3.910,0.565,0.930,2.602,0.874,1.344,2.151,2.545,2.534,1.532,0.040,1.005,1.765,-1.129,0.277,0.645,-2.011,-0.113,-0.559,-1.760,0.285,-1.593,-2.604,-0.098,-2.884,-2.053,-0.183,-3.105,-0.618,-0.051,-4.279,0.087,0.167,-3.951,1.470,0.197,-4.667,2.670,0.388,-6.015,2.565,0.602,-6.737,3.772,0.806,-3.940,3.874,0.344,-2.558,3.887,0.117,-1.844,2.703,-0.077,-2.584,1.526,-0.028,-2.077,0.277,-0.194,-3.945,-2.777,-0.395,-3.806,-4.156,-0.560,-4.946,-4.913,-0.843,-4.861,-6.298,-1.013,-3.629,-6.939,-0.898,-2.484,-6.194,-0.616,-2.581,-4.805,-0.451,-1.392,-3.992,-0.141,-0.334,-4.581,0.081,3.064,-1.489,-0.079,4.137,-0.656,0.269,6.057,-1.404,-0.156 | COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I | pretrain | rdkit | train |
0 | 7.760,-0.787,1.559,6.866,0.302,1.365,6.201,0.347,0.170,6.307,-0.582,-0.865,5.561,-0.416,-2.035,4.709,0.679,-2.177,4.598,1.626,-1.151,3.659,2.795,-1.293,2.308,2.411,-0.951,1.386,2.083,-1.923,1.603,2.178,-3.125,0.083,1.550,-1.438,-0.622,0.675,-2.265,-1.849,0.137,-1.866,-2.364,0.507,-0.611,-1.686,1.391,0.231,-0.448,1.924,-0.194,-2.476,1.560,1.411,-2.146,2.414,2.585,-3.614,0.781,1.262,-4.758,0.593,2.201,-3.531,0.141,0.039,-4.552,-0.747,-0.522,-4.548,-2.124,0.099,-5.751,-2.687,0.555,-5.773,-3.970,1.106,-4.597,-4.710,1.199,-3.399,-4.170,0.738,-3.374,-2.888,0.187,5.345,1.444,0.022 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
1 | 7.760,-0.787,1.559,6.866,0.302,1.365,6.201,0.347,0.170,6.307,-0.582,-0.865,5.561,-0.416,-2.035,4.709,0.679,-2.177,4.598,1.626,-1.151,3.659,2.795,-1.293,2.308,2.411,-0.951,1.386,2.083,-1.923,1.603,2.178,-3.125,0.083,1.550,-1.438,-0.622,0.675,-2.265,-1.849,0.137,-1.866,-2.364,0.507,-0.611,-1.686,1.391,0.231,-0.448,1.924,-0.194,-2.476,1.560,1.411,-2.146,2.414,2.585,-3.614,0.781,1.262,-4.758,0.593,2.201,-3.531,0.141,0.039,-4.552,-0.747,-0.522,-4.548,-2.124,0.099,-5.751,-2.687,0.555,-5.773,-3.970,1.106,-4.597,-4.710,1.199,-3.399,-4.170,0.738,-3.374,-2.888,0.187,5.345,1.444,0.022 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
2 | 7.410,1.550,-2.519,6.819,1.158,-1.286,6.103,-0.008,-1.289,5.891,-0.839,-2.389,5.131,-2.004,-2.251,4.584,-2.345,-1.015,4.795,-1.527,0.102,4.186,-1.882,1.432,2.803,-1.462,1.492,1.773,-2.347,1.258,1.937,-3.548,1.071,0.404,-1.762,1.200,-0.558,-2.405,0.421,-1.860,-1.905,0.325,-2.183,-0.740,1.043,-1.243,-0.084,1.841,0.067,-0.608,1.924,-1.889,1.047,2.432,-1.272,2.038,3.357,-3.203,1.053,1.986,-4.298,2.017,2.296,-3.367,-0.027,1.139,-4.620,-0.406,0.484,-4.964,0.472,-0.696,-6.253,1.016,-0.809,-6.599,1.807,-1.906,-5.666,2.053,-2.911,-4.387,1.509,-2.819,-4.039,0.719,-1.722,5.552,-0.355,-0.051 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
3 | 8.505,2.007,-0.770,8.148,0.774,-1.382,7.115,0.079,-0.814,6.936,-1.213,-1.314,5.921,-2.033,-0.820,5.070,-1.561,0.178,5.222,-0.261,0.682,4.284,0.249,1.748,2.935,0.349,1.235,1.891,-0.361,1.787,2.012,-1.080,2.772,0.574,-0.251,1.097,0.221,0.872,0.346,-1.018,0.943,-0.301,-1.906,-0.140,-0.171,-1.590,-1.262,0.597,-0.334,-1.312,1.240,-2.706,-2.154,0.545,-2.820,-3.471,1.232,-3.667,-1.568,-0.267,-5.015,-2.075,-0.654,-3.174,-0.348,-0.690,-3.858,0.569,-1.606,-4.978,1.356,-0.963,-6.136,1.631,-1.709,-7.175,2.388,-1.163,-7.066,2.889,0.132,-5.919,2.632,0.881,-4.879,1.878,0.335,6.254,0.554,0.179 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
4 | 7.686,1.948,0.490,6.676,1.409,-0.353,6.356,0.092,-0.170,6.945,-0.777,0.749,6.517,-2.105,0.835,5.500,-2.573,0.002,4.904,-1.717,-0.932,3.791,-2.199,-1.825,2.503,-1.812,-1.293,1.801,-0.748,-1.815,2.150,-0.123,-2.810,0.575,-0.346,-1.072,0.188,0.994,-1.111,-0.951,1.434,-0.431,-1.707,0.490,0.287,-1.354,-0.861,0.325,-0.197,-1.283,-0.368,-2.333,-1.544,1.113,-2.372,-3.002,1.415,-3.249,-0.596,1.547,-4.464,-0.775,2.394,-2.865,0.629,1.033,-3.547,1.902,1.279,-4.810,2.072,0.467,-4.837,1.832,-0.915,-6.009,2.028,-1.650,-7.164,2.478,-1.015,-7.149,2.735,0.354,-5.979,2.539,1.090,5.339,-0.383,-1.004 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
5 | 7.285,-0.951,2.821,7.079,0.429,2.542,6.377,0.736,1.410,6.284,2.102,1.138,5.596,2.558,0.017,4.997,1.644,-0.845,5.085,0.268,-0.594,4.397,-0.708,-1.513,2.994,-0.803,-1.184,2.034,-0.986,-2.153,2.281,-1.088,-3.348,0.628,-1.014,-1.672,0.289,-1.592,-0.448,-1.038,-1.600,-0.003,-2.020,-1.012,-0.821,-1.706,-0.437,-2.054,-0.362,-0.451,-2.488,-2.917,0.069,-2.620,-3.058,0.769,-3.929,-3.939,-0.209,-1.725,-5.393,0.112,-1.821,-3.386,-0.865,-0.642,-4.135,-1.386,0.503,-4.511,-0.323,1.509,-3.582,0.625,1.969,-3.948,1.582,2.918,-5.244,1.599,3.429,-6.172,0.652,2.998,-5.807,-0.305,2.048,5.768,-0.179,0.547 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
6 | 7.488,2.251,0.215,7.607,1.160,-0.687,6.824,0.065,-0.445,6.990,-0.982,-1.356,6.248,-2.157,-1.234,5.330,-2.293,-0.194,5.156,-1.257,0.735,4.135,-1.390,1.834,2.833,-0.974,1.368,1.721,-1.137,2.166,1.766,-1.679,3.265,0.439,-0.573,1.655,-0.567,-0.286,2.579,-1.792,0.252,2.173,-1.990,0.499,0.804,-1.010,0.207,-0.146,0.217,-0.346,0.287,-1.529,0.562,-1.430,-0.834,0.419,-2.741,-2.804,1.073,-1.234,-3.779,1.587,-2.239,-3.079,1.015,0.119,-4.316,1.477,0.753,-5.481,0.538,0.546,-6.731,1.051,0.169,-7.830,0.205,0.005,-7.695,-1.162,0.222,-6.465,-1.684,0.606,-5.366,-0.840,0.775,5.905,-0.074,0.597 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
7 | 7.164,-1.396,2.677,6.394,-0.270,2.298,6.237,-0.048,0.954,6.884,-0.737,-0.068,6.619,-0.422,-1.403,5.710,0.586,-1.720,5.068,1.302,-0.708,4.076,2.386,-1.050,2.725,1.992,-0.715,1.962,1.250,-1.599,2.305,0.972,-2.746,0.678,0.730,-1.055,0.224,-0.513,-1.494,-0.960,-1.061,-0.994,-1.691,-0.320,-0.048,-1.273,0.942,0.383,-0.070,1.474,-0.130,-2.249,1.432,1.305,-2.236,2.753,1.994,-3.216,0.448,1.446,-4.442,0.447,2.294,-2.873,-0.603,0.616,-3.609,-1.863,0.501,-4.876,-1.742,-0.312,-6.087,-2.228,0.202,-7.263,-2.150,-0.545,-7.245,-1.592,-1.818,-6.045,-1.119,-2.352,-4.868,-1.197,-1.606,5.342,0.975,0.629 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
8 | 8.735,-0.721,-0.561,7.750,-0.214,0.330,6.797,0.608,-0.205,6.699,0.993,-1.543,5.660,1.831,-1.957,4.722,2.297,-1.036,4.814,1.931,0.313,3.790,2.417,1.306,2.547,1.695,1.146,1.434,2.289,0.592,1.383,3.474,0.280,0.264,1.401,0.338,-0.644,1.779,-0.653,-1.762,0.996,-0.946,-1.957,-0.187,-0.213,-1.077,-0.584,0.795,0.046,0.228,1.077,-1.570,-1.808,1.346,-0.956,-2.597,2.451,-2.732,-2.132,0.659,-3.643,-3.301,0.836,-2.962,-1.138,-0.273,-4.075,-1.110,-1.225,-5.382,-0.657,-0.616,-6.574,-1.311,-0.975,-7.802,-0.885,-0.462,-7.856,0.202,0.408,-6.685,0.868,0.765,-5.457,0.447,0.250,5.854,1.080,0.714 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
9 | 6.680,2.420,2.532,7.160,1.898,1.298,6.542,0.777,0.814,6.984,0.366,-0.447,6.435,-0.759,-1.061,5.444,-1.490,-0.410,5.001,-1.106,0.864,3.926,-1.904,1.557,2.616,-1.490,1.113,1.896,-2.220,0.192,2.258,-3.309,-0.242,0.599,-1.636,-0.251,-0.418,-2.511,-0.636,-1.663,-2.031,-1.055,-1.867,-0.641,-1.083,-0.863,0.258,-0.717,0.391,-0.249,-0.306,-1.388,1.580,-0.867,-0.671,2.858,-0.594,-2.697,1.459,-1.309,-3.696,2.527,-1.602,-2.975,0.110,-1.439,-4.229,-0.450,-1.947,-5.341,-0.456,-0.923,-6.604,0.054,-1.263,-7.658,0.017,-0.347,-7.465,-0.536,0.917,-6.219,-1.052,1.267,-5.165,-1.017,0.352,5.549,0.041,1.467 | COc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1 | pretrain | rdkit | train |
0 | -5.210,4.540,-3.985,-5.406,4.056,-2.662,-4.288,3.684,-1.969,-4.518,3.344,-0.633,-3.464,2.947,0.195,-2.163,2.874,-0.313,-1.045,2.443,0.531,-0.867,1.197,1.008,-1.743,0.158,0.755,-1.662,-1.121,1.273,-0.788,-1.529,2.029,-2.758,-2.057,0.875,-3.081,-3.104,1.752,-4.095,-4.012,1.430,-4.785,-3.874,0.226,-6.160,-5.096,-0.213,-4.463,-2.847,-0.663,-3.444,-1.942,-0.344,0.364,1.034,1.844,0.414,1.497,2.982,1.471,0.484,1.261,1.533,-0.338,0.062,2.843,-0.164,-0.711,4.069,-0.538,0.074,4.940,0.330,0.721,4.927,1.815,0.854,5.922,-0.430,1.309,5.714,-1.769,1.066,6.458,-2.887,1.471,5.995,-4.149,1.087,4.836,-4.286,0.327,4.110,-3.156,-0.075,4.555,-1.870,0.298,-1.930,3.217,-1.648,-2.989,3.618,-2.475 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
1 | -5.210,4.540,-3.985,-5.406,4.056,-2.662,-4.288,3.684,-1.969,-4.518,3.344,-0.633,-3.464,2.947,0.195,-2.163,2.874,-0.313,-1.045,2.443,0.531,-0.867,1.197,1.008,-1.743,0.158,0.755,-1.662,-1.121,1.273,-0.788,-1.529,2.029,-2.758,-2.057,0.875,-3.081,-3.104,1.752,-4.095,-4.012,1.430,-4.785,-3.874,0.226,-6.160,-5.096,-0.213,-4.463,-2.847,-0.663,-3.444,-1.942,-0.344,0.364,1.034,1.844,0.414,1.497,2.982,1.471,0.484,1.261,1.533,-0.338,0.062,2.843,-0.164,-0.711,4.069,-0.538,0.074,4.940,0.330,0.721,4.927,1.815,0.854,5.922,-0.430,1.309,5.714,-1.769,1.066,6.458,-2.887,1.471,5.995,-4.149,1.087,4.836,-4.286,0.327,4.110,-3.156,-0.075,4.555,-1.870,0.298,-1.930,3.217,-1.648,-2.989,3.618,-2.475 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
2 | -7.480,4.144,-0.750,-6.837,3.294,0.194,-5.605,2.825,-0.169,-4.777,2.448,0.888,-3.487,1.973,0.645,-3.022,1.837,-0.665,-1.665,1.354,-0.945,-1.173,0.145,-0.617,-1.948,-0.825,-0.012,-1.587,-2.115,0.320,-0.440,-2.540,0.353,-2.712,-3.022,0.704,-4.001,-2.879,0.168,-5.022,-3.748,0.560,-4.753,-4.767,1.475,-6.135,-5.944,1.993,-3.471,-4.932,1.997,-2.450,-4.066,1.605,0.272,-0.047,-1.003,0.659,0.154,-2.149,1.088,-0.376,0.057,2.490,-0.705,-0.132,3.337,0.447,-0.685,4.809,0.207,-0.508,5.599,-0.668,-1.233,5.261,-1.594,-2.346,6.875,-0.593,-0.736,6.942,0.316,0.290,8.034,0.709,1.078,7.809,1.669,2.065,6.540,2.206,2.266,5.459,1.797,1.475,5.661,0.836,0.459,-3.859,2.198,-1.723,-5.147,2.687,-1.477 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
3 | -4.686,-3.944,-1.200,-4.149,-2.967,-2.083,-3.265,-2.072,-1.549,-2.799,-2.063,-0.234,-1.896,-1.079,0.186,-1.462,-0.084,-0.698,-0.480,0.926,-0.289,-0.464,1.700,0.814,-1.462,1.882,1.750,-2.833,1.809,1.693,-3.486,1.690,2.729,-3.561,2.005,0.417,-3.177,3.000,-0.492,-3.902,3.181,-1.673,-5.014,2.380,-1.932,-5.980,2.612,-3.540,-5.424,1.413,-1.014,-4.704,1.235,0.169,0.813,2.454,1.124,0.769,3.556,1.664,1.976,1.776,0.853,3.265,2.273,1.304,4.436,1.616,0.566,4.499,0.131,0.783,5.090,-0.531,1.848,5.824,-0.017,3.034,4.879,-1.877,1.672,4.157,-2.109,0.526,3.700,-3.313,-0.023,2.976,-3.247,-1.217,2.729,-2.026,-1.839,3.198,-0.834,-1.278,3.922,-0.871,-0.067,-1.907,-0.116,-2.023,-2.809,-1.098,-2.440 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
4 | 4.970,4.383,1.296,3.971,4.093,2.266,3.102,3.079,1.971,2.219,2.748,3.000,1.273,1.733,2.831,1.204,1.027,1.627,0.157,0.016,1.433,0.271,-1.243,0.966,1.432,-1.968,0.746,2.626,-1.890,1.436,2.838,-1.220,2.439,3.707,-2.790,0.934,4.715,-3.188,1.824,5.748,-4.025,1.394,5.779,-4.457,0.070,7.175,-5.590,-0.515,4.793,-4.055,-0.830,3.758,-3.217,-0.401,-0.981,-2.024,0.607,-0.927,-3.251,0.532,-2.092,-1.292,0.272,-3.270,-1.922,-0.299,-4.521,-1.048,-0.171,-4.390,0.275,-0.874,-4.099,1.504,-0.298,-3.848,1.904,1.111,-4.074,2.439,-1.305,-4.325,1.850,-2.520,-4.385,2.416,-3.800,-4.667,1.566,-4.872,-4.881,0.205,-4.670,-4.818,-0.343,-3.383,-4.533,0.493,-2.284,2.078,1.373,0.589,3.027,2.389,0.762 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
5 | 7.914,-3.388,2.337,7.061,-3.369,1.196,5.764,-2.986,1.402,5.217,-2.554,2.612,3.867,-2.185,2.681,3.057,-2.236,1.540,1.649,-1.835,1.632,1.072,-0.828,0.944,1.780,-0.008,0.081,1.291,1.054,-0.650,0.103,1.319,-0.797,2.303,1.899,-1.351,3.648,1.961,-0.962,4.546,2.775,-1.663,4.100,3.539,-2.742,5.320,4.637,-3.684,2.763,3.503,-3.125,1.867,2.687,-2.429,-0.393,-0.653,1.230,-0.793,-0.372,2.354,-1.198,-0.910,0.148,-2.633,-0.715,0.212,-3.045,0.735,-0.065,-4.531,0.913,-0.002,-5.273,1.283,1.110,-4.840,1.608,2.495,-6.593,1.312,0.744,-6.732,0.970,-0.585,-7.885,0.870,-1.375,-7.726,0.491,-2.713,-6.463,0.224,-3.231,-5.321,0.330,-2.425,-5.454,0.713,-1.078,3.605,-2.687,0.333,4.952,-3.051,0.267 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
6 | -6.229,4.521,1.023,-4.907,4.964,1.300,-3.981,4.001,1.594,-2.681,4.475,1.779,-1.637,3.597,2.085,-1.879,2.226,2.198,-0.783,1.320,2.566,-0.389,0.185,1.959,-0.831,-0.324,0.748,-1.159,0.396,-0.384,-1.094,1.609,-0.532,-1.583,-0.423,-1.547,-0.868,-1.562,-1.944,-1.296,-2.296,-3.053,-2.425,-1.886,-3.764,-3.001,-2.885,-5.262,-3.127,-0.741,-3.386,-2.702,-0.004,-2.278,0.629,-0.646,2.720,0.890,-0.471,3.904,1.257,-1.592,1.935,2.456,-2.283,2.388,3.733,-1.622,1.849,3.851,-1.769,0.355,4.445,-2.820,-0.327,5.141,-4.036,0.171,4.289,-2.587,-1.672,3.578,-1.431,-1.883,3.150,-0.845,-3.080,2.439,0.355,-2.996,2.186,0.952,-1.764,2.631,0.357,-0.579,3.327,-0.869,-0.633,-3.186,1.755,2.034,-4.231,2.636,1.728 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
7 | -7.690,3.551,1.489,-6.742,3.672,0.436,-5.475,3.225,0.689,-4.569,3.418,-0.358,-3.241,3.004,-0.237,-2.808,2.389,0.940,-1.430,1.903,1.058,-0.995,0.692,0.645,-1.887,-0.194,0.055,-1.725,-1.499,-0.351,-0.690,-2.151,-0.286,-2.946,-2.155,-0.903,-3.106,-3.533,-0.704,-4.234,-4.191,-1.201,-5.196,-3.472,-1.908,-6.722,-4.360,-2.584,-5.038,-2.103,-2.129,-3.911,-1.443,-1.631,0.487,0.471,0.894,1.075,1.094,1.778,1.141,-0.401,0.068,2.525,-0.772,0.297,3.510,0.317,-0.136,4.936,-0.096,0.074,5.686,0.088,1.225,5.325,0.714,2.524,6.932,-0.440,1.000,7.014,-0.967,-0.267,8.082,-1.601,-0.913,7.877,-2.043,-2.223,6.652,-1.859,-2.859,5.594,-1.223,-2.197,5.775,-0.766,-0.875,-3.710,2.195,1.989,-5.040,2.612,1.864 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
8 | -7.768,3.416,0.151,-7.228,2.619,-0.895,-5.871,2.452,-0.909,-5.383,1.729,-2.001,-4.016,1.481,-2.140,-3.121,1.955,-1.178,-1.688,1.664,-1.287,-1.093,0.513,-0.901,-1.862,-0.503,-0.348,-1.533,-1.787,0.022,-0.425,-2.300,-0.060,-2.660,-2.611,0.550,-3.711,-2.050,1.291,-4.743,-2.865,1.767,-4.720,-4.236,1.511,-6.117,-5.333,2.157,-3.671,-4.805,0.791,-2.639,-3.993,0.315,0.411,0.515,-1.122,0.928,1.287,-1.931,1.165,-0.331,-0.357,2.594,-0.482,-0.565,3.401,0.677,0.025,4.876,0.489,-0.160,5.637,0.942,-1.227,5.242,1.707,-2.439,6.935,0.556,-1.008,7.040,-0.143,0.171,8.160,-0.723,0.779,7.968,-1.384,1.996,6.705,-1.461,2.578,5.597,-0.875,1.955,5.764,-0.201,0.728,-3.605,2.679,-0.084,-4.975,2.927,0.050 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
9 | -8.235,-2.916,1.578,-7.330,-2.883,0.480,-6.013,-2.659,0.771,-5.154,-2.693,-0.334,-3.782,-2.477,-0.180,-3.256,-2.210,1.086,-1.826,-1.955,1.281,-1.154,-0.885,0.821,-1.761,0.116,0.090,-1.176,1.255,-0.424,0.023,1.492,-0.442,-2.117,2.235,-1.043,-3.422,2.416,-0.561,-4.266,3.358,-1.160,-3.805,4.122,-2.232,-4.950,5.398,-3.039,-2.506,3.959,-2.711,-1.660,3.020,-2.112,0.299,-0.871,1.202,0.650,-0.859,2.373,1.152,-0.973,0.137,2.592,-0.920,0.299,3.133,0.512,0.295,4.632,0.547,0.317,5.446,0.685,1.428,5.101,0.846,2.861,6.748,0.649,0.997,6.807,0.485,-0.367,7.912,0.386,-1.223,7.664,0.236,-2.597,6.364,0.186,-3.087,5.272,0.282,-2.218,5.494,0.432,-0.827,-4.111,-2.185,2.193,-5.484,-2.406,2.036 | COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 | pretrain | rdkit | train |
0 | 0.259,-1.677,-2.854,-0.509,-1.293,-1.586,-0.816,-2.488,-0.676,0.090,-0.184,-0.889,1.294,-0.220,-0.260,2.179,-1.284,-0.171,3.388,-1.146,0.527,3.757,0.059,1.144,5.054,0.184,1.909,5.938,1.396,1.728,6.410,0.057,1.243,7.688,-0.743,2.157,6.567,-0.154,-0.495,2.846,1.119,1.055,1.638,0.983,0.361,-1.886,-0.711,-2.015,-2.375,-0.859,-3.133,-2.559,-0.054,-0.999,-3.784,0.656,-1.278,-4.423,1.147,-0.015,-4.943,0.260,0.932,-5.524,0.753,2.096,-5.565,2.125,2.277,-5.071,3.014,1.389,-4.516,2.507,0.265 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
1 | 0.259,-1.677,-2.854,-0.509,-1.293,-1.586,-0.816,-2.488,-0.676,0.090,-0.184,-0.889,1.294,-0.220,-0.260,2.179,-1.284,-0.171,3.388,-1.146,0.527,3.757,0.059,1.144,5.054,0.184,1.909,5.938,1.396,1.728,6.410,0.057,1.243,7.688,-0.743,2.157,6.567,-0.154,-0.495,2.846,1.119,1.055,1.638,0.983,0.361,-1.886,-0.711,-2.015,-2.375,-0.859,-3.133,-2.559,-0.054,-0.999,-3.784,0.656,-1.278,-4.423,1.147,-0.015,-4.943,0.260,0.932,-5.524,0.753,2.096,-5.565,2.125,2.277,-5.071,3.014,1.389,-4.516,2.507,0.265 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
2 | 0.687,-1.380,0.158,0.431,0.105,-0.135,0.359,0.439,-1.631,-0.707,0.595,0.593,-2.001,0.243,0.390,-2.900,0.921,1.217,-4.277,0.685,1.140,-4.805,-0.232,0.222,-6.291,-0.498,0.148,-6.989,-0.590,-1.190,-7.288,0.562,-0.277,-8.855,0.574,0.531,-6.771,2.156,-0.808,-3.887,-0.921,-0.587,-2.505,-0.686,-0.508,1.628,0.922,0.458,1.490,1.860,1.246,2.889,0.534,0.036,4.065,1.249,0.476,5.298,0.431,0.240,6.139,0.659,-0.853,7.261,-0.145,-1.037,7.500,-1.160,-0.123,6.706,-1.417,0.938,5.628,-0.616,1.097 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
3 | 0.133,-0.185,2.177,-0.462,-0.835,0.915,-1.431,-1.944,1.374,0.544,-1.550,0.187,1.673,-0.947,-0.281,2.713,-1.828,-0.579,3.938,-1.357,-1.063,4.164,0.012,-1.263,5.474,0.535,-1.804,6.789,0.020,-1.267,6.383,1.438,-0.993,7.237,2.715,-1.859,6.014,1.859,0.673,3.094,0.879,-0.993,1.865,0.410,-0.507,-1.317,0.158,0.068,-1.240,0.235,-1.157,-2.209,0.938,0.782,-3.171,1.786,0.112,-4.501,1.099,0.003,-5.507,1.291,0.955,-6.716,0.613,0.826,-6.876,-0.245,-0.249,-5.927,-0.462,-1.183,-4.762,0.211,-1.036 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
4 | 0.247,0.506,-2.543,0.511,0.022,-1.112,0.629,1.155,-0.083,-0.437,-0.983,-0.719,-1.743,-0.771,-0.418,-2.376,-1.883,0.142,-3.725,-1.841,0.509,-4.489,-0.680,0.334,-5.953,-0.644,0.709,-6.535,0.548,1.432,-6.427,-0.769,2.143,-5.296,-0.859,3.485,-7.917,-1.667,2.430,-3.846,0.421,-0.251,-2.492,0.380,-0.620,1.880,-0.738,-1.113,2.008,-1.904,-0.740,2.972,-0.009,-1.556,4.317,-0.538,-1.489,5.034,-0.023,-0.276,4.767,-0.534,0.998,5.435,-0.019,2.104,6.351,0.999,1.900,6.632,1.524,0.687,5.971,1.000,-0.369 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
5 | 0.407,0.248,-1.593,0.359,-0.385,-0.194,0.480,0.685,0.904,-0.816,-1.218,-0.050,-2.014,-0.590,0.119,-2.527,-0.448,1.404,-3.780,0.140,1.594,-4.563,0.563,0.506,-5.909,1.224,0.706,-6.913,0.644,1.676,-7.202,0.613,0.203,-7.239,-0.964,-0.571,-8.431,1.718,-0.413,-4.030,0.379,-0.782,-2.778,-0.211,-0.977,1.563,-1.369,-0.055,1.434,-2.579,0.127,2.821,-0.801,-0.141,4.003,-1.632,-0.108,5.243,-0.795,-0.029,5.627,-0.173,1.162,6.773,0.617,1.191,7.497,0.764,0.020,7.153,0.186,-1.151,6.040,-0.581,-1.149 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
6 | -0.668,2.354,2.028,-0.868,1.194,1.047,-1.063,-0.160,1.743,0.134,1.165,0.015,1.450,0.894,0.213,2.211,0.921,-0.957,3.585,0.658,-0.935,4.245,0.346,0.261,5.732,0.079,0.309,6.392,-0.803,-0.725,6.299,-1.272,0.698,5.255,-2.651,1.018,7.780,-1.286,1.654,3.469,0.342,1.430,2.091,0.607,1.409,-2.181,1.458,0.255,-3.058,2.232,0.631,-2.322,0.685,-0.881,-3.521,0.688,-1.682,-4.382,-0.494,-1.353,-4.309,-1.686,-2.080,-5.115,-2.763,-1.722,-5.965,-2.615,-0.638,-6.057,-1.485,0.094,-5.263,-0.454,-0.276 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
7 | -0.455,-1.585,-1.718,-0.580,-0.790,-0.410,-0.661,0.721,-0.682,0.481,-1.144,0.509,1.735,-0.692,0.224,2.190,0.479,0.819,3.494,0.921,0.580,4.384,0.184,-0.221,5.785,0.683,-0.493,6.965,-0.258,-0.416,6.824,0.838,0.600,6.501,0.353,2.258,7.926,2.210,0.480,3.904,-1.013,-0.782,2.600,-1.459,-0.547,-1.893,-1.221,0.317,-1.918,-1.659,1.466,-3.062,-1.069,-0.410,-4.358,-1.302,0.189,-4.983,-0.010,0.624,-5.901,0.672,-0.181,-6.438,1.879,0.257,-6.032,2.371,1.486,-5.142,1.748,2.285,-4.637,0.575,1.839 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
8 | 0.083,0.139,-2.275,-0.381,-1.064,-1.442,0.272,-2.360,-1.937,-0.219,-0.857,-0.015,1.061,-0.699,0.430,1.776,-1.801,0.882,3.065,-1.630,1.395,3.657,-0.358,1.484,5.046,-0.187,2.057,6.039,0.751,1.410,6.279,-0.730,1.361,7.561,-1.387,2.377,6.179,-1.504,-0.215,2.884,0.743,1.076,1.595,0.578,0.562,-1.918,-1.177,-1.615,-2.468,-2.016,-2.323,-2.630,-0.201,-0.940,-4.070,-0.251,-0.892,-4.624,0.978,-0.240,-4.872,1.032,1.134,-5.361,2.206,1.701,-5.580,3.293,0.872,-5.342,3.283,-0.457,-4.868,2.130,-0.981 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
9 | 0.016,-0.021,1.586,0.291,0.490,0.162,0.768,-0.648,-0.754,-0.839,1.180,-0.429,-2.047,0.549,-0.381,-2.428,-0.327,-1.390,-3.688,-0.929,-1.346,-4.600,-0.654,-0.311,-5.967,-1.299,-0.289,-6.545,-1.832,1.002,-6.153,-2.789,-0.087,-4.791,-3.853,0.244,-7.446,-3.579,-0.986,-4.211,0.289,0.656,-2.952,0.893,0.618,1.414,1.572,0.247,1.233,2.756,-0.039,2.650,1.122,0.677,3.780,2.014,0.820,5.026,1.371,0.284,5.242,1.249,-1.093,6.402,0.637,-1.560,7.304,0.150,-0.629,7.125,0.236,0.707,5.996,0.848,1.132 | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)NCc1cccnc1 | pretrain | rdkit | train |
Subsets and Splits