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rdkit
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
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rdkit
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train
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C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
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pretrain
|
rdkit
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train
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pretrain
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rdkit
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train
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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train
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rdkit
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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train
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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train
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O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
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pretrain
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rdkit
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rdkit
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rdkit
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
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rdkit
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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rdkit
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train
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
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rdkit
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train
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
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rdkit
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train
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
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rdkit
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train
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
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rdkit
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train
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CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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pretrain
|
rdkit
|
train
|
9 |
-4.647,-2.498,0.660,-4.118,-1.737,-0.549,-3.459,-0.483,-0.173,-4.226,0.676,0.017,-3.832,1.772,0.392,-5.549,0.442,-0.242,-6.547,1.486,-0.100,-6.653,1.967,1.351,-7.870,0.806,-0.485,-6.293,2.641,-1.075,-2.041,-0.457,0.028,-1.291,-1.631,0.115,0.095,-1.571,0.299,0.737,-0.340,0.396,2.229,-0.178,0.584,2.578,0.445,1.948,2.800,-0.761,2.842,3.561,-1.705,1.926,2.973,-1.466,0.593,3.833,-1.931,-0.777,4.396,-3.240,-0.518,2.995,-1.696,-1.934,5.185,-0.773,-0.852,5.056,0.396,-1.607,6.126,1.290,-1.684,7.328,1.017,-1.018,8.489,1.962,-1.136,7.461,-0.181,-0.304,6.395,-1.079,-0.223,-0.079,0.776,0.289,-1.419,0.735,0.119
|
CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
|
pretrain
|
rdkit
|
train
|
0 |
2.437,-1.106,3.387,3.232,-0.960,2.474,4.535,-0.730,2.692,2.858,-0.886,1.049,1.649,-0.235,0.752,1.196,-0.164,-0.567,-0.111,0.460,-0.937,-0.232,0.890,-2.083,-1.217,0.578,0.101,-2.372,1.413,-0.374,-2.309,2.897,-0.456,-3.451,3.595,-0.875,-3.440,4.990,-0.959,-2.285,5.692,-0.624,-2.266,7.409,-0.723,-1.143,5.010,-0.208,-1.153,3.613,-0.123,-3.435,0.745,-0.701,-3.142,-0.623,-0.508,-2.009,-0.698,0.372,-1.294,-2.022,0.223,-1.206,-2.668,-1.021,-0.489,-3.859,-1.156,0.142,-4.417,-0.047,1.045,-5.870,-0.219,0.051,-3.800,1.198,-0.668,-2.610,1.335,1.980,-0.712,-1.592,3.180,-1.366,-1.298,3.611,-1.467,0.024,4.746,-2.171,0.306
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
1 |
2.437,-1.106,3.387,3.232,-0.960,2.474,4.535,-0.730,2.692,2.858,-0.886,1.049,1.649,-0.235,0.752,1.196,-0.164,-0.567,-0.111,0.460,-0.937,-0.232,0.890,-2.083,-1.217,0.578,0.101,-2.372,1.413,-0.374,-2.309,2.897,-0.456,-3.451,3.595,-0.875,-3.440,4.990,-0.959,-2.285,5.692,-0.624,-2.266,7.409,-0.723,-1.143,5.010,-0.208,-1.153,3.613,-0.123,-3.435,0.745,-0.701,-3.142,-0.623,-0.508,-2.009,-0.698,0.372,-1.294,-2.022,0.223,-1.206,-2.668,-1.021,-0.489,-3.859,-1.156,0.142,-4.417,-0.047,1.045,-5.870,-0.219,0.051,-3.800,1.198,-0.668,-2.610,1.335,1.980,-0.712,-1.592,3.180,-1.366,-1.298,3.611,-1.467,0.024,4.746,-2.171,0.306
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
2 |
5.743,-1.674,-1.245,4.921,-0.808,-1.020,5.299,0.416,-0.599,3.447,-0.895,-1.147,2.631,-0.198,-0.240,1.232,-0.285,-0.315,0.430,0.479,0.696,1.029,1.131,1.549,-1.078,0.424,0.669,-1.785,1.622,1.224,-1.461,3.011,0.817,-0.810,3.292,-0.390,-0.532,4.617,-0.741,-0.912,5.658,0.106,-0.573,7.285,-0.336,-1.571,5.387,1.303,-1.849,4.064,1.657,-2.751,1.354,2.046,-2.810,-0.051,2.177,-1.566,-0.585,1.697,-1.770,-1.970,1.119,-0.806,-2.968,1.336,-0.955,-4.235,0.769,-2.071,-4.516,-0.015,-2.250,-6.074,-0.723,-3.041,-3.541,-0.235,-2.891,-2.273,0.330,0.657,-1.077,-1.315,1.465,-1.776,-2.220,2.854,-1.685,-2.135,3.622,-2.349,-3.046
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
3 |
-5.530,-1.800,-1.987,-4.403,-1.387,-2.172,-3.840,-1.429,-3.396,-3.474,-0.796,-1.180,-2.094,-1.025,-1.301,-1.194,-0.494,-0.366,0.265,-0.764,-0.568,0.589,-1.664,-1.341,1.293,0.086,0.139,2.684,-0.467,0.196,2.994,-1.836,0.679,4.240,-2.394,0.362,4.575,-3.675,0.808,3.667,-4.397,1.578,4.076,-5.974,2.131,2.429,-3.848,1.908,2.091,-2.565,1.463,3.618,0.366,-0.145,2.991,1.582,-0.495,1.598,1.312,-0.710,0.768,2.521,-0.333,1.016,3.231,0.854,0.212,4.315,1.215,-0.843,4.699,0.392,-1.843,6.023,0.845,-1.097,4.013,-0.793,-0.293,2.930,-1.156,-1.690,0.257,0.706,-3.064,0.491,0.829,-3.952,-0.031,-0.112,-5.283,0.240,0.006
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
4 |
0.664,-0.582,4.174,1.647,-1.150,3.724,2.523,-1.812,4.503,1.949,-1.157,2.263,1.042,-0.475,1.430,1.194,-0.489,0.042,0.211,0.153,-0.894,0.430,0.074,-2.102,-1.000,0.886,-0.340,-1.642,1.789,-1.352,-0.998,3.040,-1.832,0.138,3.575,-1.212,0.715,4.749,-1.707,0.162,5.388,-2.818,0.879,6.829,-3.421,-0.968,4.865,-3.437,-1.547,3.694,-2.943,-2.796,1.395,-1.792,-3.086,0.161,-1.173,-2.221,0.022,-0.035,-2.009,-1.444,0.269,-1.766,-2.372,-0.758,-1.544,-3.719,-0.464,-1.568,-4.152,0.859,-1.296,-5.811,1.221,-1.817,-3.249,1.891,-2.040,-1.901,1.597,2.300,-1.154,-0.510,3.224,-1.811,0.306,3.040,-1.819,1.686,3.930,-2.496,2.480
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
5 |
1.485,2.357,2.990,2.517,1.863,2.575,3.721,2.314,2.978,2.610,0.746,1.603,1.400,0.271,1.067,1.397,-0.759,0.118,0.146,-1.255,-0.534,0.161,-2.369,-1.053,-1.071,-0.362,-0.583,-2.364,-1.000,-0.987,-2.891,-2.238,-0.359,-3.894,-2.955,-1.027,-4.426,-4.118,-0.463,-3.961,-4.560,0.773,-4.615,-5.990,1.472,-2.973,-3.848,1.451,-2.439,-2.683,0.889,-3.037,-0.349,-1.886,-2.290,0.804,-2.216,-0.945,0.592,-1.764,-0.294,1.911,-1.406,1.001,2.202,-1.866,1.645,3.380,-1.478,0.997,4.277,-0.633,1.803,5.713,-0.135,-0.295,4.015,-0.185,-0.940,2.839,-0.573,2.613,-1.345,-0.258,3.816,-0.884,0.280,3.815,0.163,1.199,5.042,0.556,1.656
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
6 |
5.208,1.023,2.423,4.004,0.854,2.321,3.143,1.256,3.267,3.355,0.203,1.162,1.966,0.030,1.109,1.370,-0.568,-0.012,-0.118,-0.680,-0.035,-0.708,-0.764,1.039,-0.835,-0.685,-1.369,-2.327,-0.798,-1.338,-3.054,-1.854,-0.585,-2.430,-3.042,-0.187,-3.157,-4.018,0.503,-4.506,-3.812,0.787,-5.395,-5.017,1.633,-5.139,-2.638,0.385,-4.414,-1.662,-0.304,-2.961,0.053,-2.083,-2.006,0.867,-2.726,-0.715,0.631,-2.139,-0.301,1.875,-1.373,-1.109,2.414,-0.358,-0.690,3.529,0.372,0.538,4.120,0.088,1.062,5.484,0.995,1.346,3.612,-0.925,0.927,2.497,-1.656,2.167,-1.016,-1.071,3.552,-0.851,-1.016,4.142,-0.242,0.091,5.504,-0.117,0.049
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
7 |
5.934,0.168,-0.145,5.396,-0.415,-1.066,6.127,-1.010,-2.028,3.935,-0.558,-1.280,3.084,0.177,-0.440,1.690,0.077,-0.568,0.836,0.885,0.353,1.298,1.935,0.794,-0.557,0.397,0.689,-1.336,1.303,1.587,-1.839,2.634,1.143,-2.530,3.437,2.065,-3.037,4.683,1.682,-2.855,5.131,0.377,-3.481,6.661,-0.100,-2.170,4.343,-0.549,-1.663,3.094,-0.168,-1.578,0.839,2.772,-0.999,-0.443,2.869,-0.484,-0.832,1.585,-1.278,-2.009,1.044,-0.608,-3.109,0.477,-1.327,-4.184,-0.051,-2.721,-4.171,-0.013,-3.604,-5.496,-0.663,-3.402,-3.090,0.546,-2.683,-2.015,1.074,1.145,-0.755,-1.550,1.988,-1.490,-2.388,3.372,-1.392,-2.254,4.106,-2.153,-3.119
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
8 |
5.840,-0.821,1.620,4.985,-0.188,1.036,5.308,0.670,0.046,3.519,-0.218,1.259,2.649,-0.065,0.168,1.256,-0.120,0.344,0.391,0.040,-0.870,0.935,0.161,-1.966,-1.113,0.033,-0.741,-1.862,0.820,-1.771,-1.534,2.227,-2.108,-1.998,2.752,-3.322,-1.715,4.076,-3.673,-0.974,4.877,-2.808,-0.625,6.506,-3.236,-0.520,4.367,-1.591,-0.802,3.042,-1.237,-2.867,0.201,-2.308,-2.917,-1.090,-1.735,-1.646,-1.342,-1.116,-1.812,-2.259,0.077,-2.893,-2.115,0.963,-3.003,-2.936,2.088,-2.036,-3.906,2.336,-2.160,-4.904,3.731,-0.962,-4.068,1.464,-0.851,-3.249,0.338,0.744,-0.326,1.630,1.607,-0.483,2.720,2.989,-0.428,2.535,3.812,-0.549,3.618
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
9 |
5.550,-1.088,-1.383,4.566,-0.376,-1.390,4.201,0.287,-2.505,3.628,-0.104,-0.271,2.282,0.180,-0.546,1.370,0.386,0.498,-0.058,0.640,0.142,-0.302,1.163,-0.942,-1.140,0.248,1.125,-2.557,0.539,0.741,-3.023,1.865,0.259,-4.244,1.938,-0.426,-4.729,3.168,-0.878,-3.997,4.329,-0.639,-4.591,5.845,-1.192,-2.787,4.269,0.052,-2.301,3.039,0.506,-3.389,-0.437,0.933,-2.665,-1.528,1.460,-1.259,-1.261,1.331,-0.687,-2.177,0.263,-1.215,-2.207,-1.038,-0.648,-3.023,-2.020,0.450,-3.819,-1.710,1.154,-4.817,-2.921,0.982,-3.813,-0.423,0.414,-3.000,0.560,1.811,0.329,1.824,3.153,0.058,2.103,4.056,-0.161,1.060,5.367,-0.400,1.357
|
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
|
pretrain
|
rdkit
|
train
|
0 |
-4.417,0.922,-0.655,-3.559,0.411,0.396,-3.978,0.170,1.679,-2.907,-0.304,2.397,-1.804,-0.351,1.514,-2.219,0.095,0.265,-1.453,0.227,-0.963,-1.887,0.629,-2.038,0.011,-0.182,-0.886,0.192,-1.453,-1.279,0.921,0.631,-0.457,2.269,0.254,-0.385,2.882,0.196,0.871,4.235,-0.132,0.983,4.979,-0.389,-0.165,6.275,-0.705,-0.053,4.398,-0.324,-1.424,3.051,0.004,-1.524,2.489,0.045,-2.741
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
1 |
-4.417,0.922,-0.655,-3.559,0.411,0.396,-3.978,0.170,1.679,-2.907,-0.304,2.397,-1.804,-0.351,1.514,-2.219,0.095,0.265,-1.453,0.227,-0.963,-1.887,0.629,-2.038,0.011,-0.182,-0.886,0.192,-1.453,-1.279,0.921,0.631,-0.457,2.269,0.254,-0.385,2.882,0.196,0.871,4.235,-0.132,0.983,4.979,-0.389,-0.165,6.275,-0.705,-0.053,4.398,-0.324,-1.424,3.051,0.004,-1.524,2.489,0.045,-2.741
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
2 |
4.048,-1.166,-1.799,3.509,-0.213,-0.850,4.241,0.792,-0.271,3.411,1.498,0.566,2.135,0.895,0.490,2.203,-0.174,-0.396,1.156,-1.097,-0.802,1.289,-2.025,-1.593,-0.211,-0.876,-0.173,-0.388,-1.646,0.912,-1.048,-0.015,-0.655,-2.308,0.189,-0.076,-2.595,1.440,0.480,-3.854,1.699,1.028,-4.831,0.708,1.007,-6.035,0.961,1.534,-4.577,-0.536,0.449,-3.321,-0.783,-0.094,-3.073,-1.995,-0.613
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
3 |
-1.564,0.828,1.648,-2.524,0.163,0.790,-3.800,0.641,0.605,-4.510,-0.288,-0.116,-3.629,-1.356,-0.388,-2.379,-1.047,0.137,-1.204,-1.889,0.040,-1.221,-3.121,0.051,0.176,-1.265,-0.104,1.152,-2.150,0.189,0.386,-0.050,-0.495,1.718,0.390,-0.555,2.340,0.533,-1.799,3.657,0.995,-1.878,4.342,1.323,-0.711,5.603,1.767,-0.793,3.740,1.204,0.533,2.430,0.744,0.602,1.842,0.645,1.805
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
4 |
1.709,1.410,-0.303,2.733,0.481,0.123,4.072,0.792,0.082,4.778,-0.259,0.609,3.835,-1.240,0.975,2.558,-0.785,0.653,1.340,-1.549,0.876,1.293,-2.602,1.511,0.035,-1.077,0.266,-0.090,-1.466,-1.012,-0.843,-0.421,0.954,-2.083,-0.073,0.400,-3.217,-0.795,0.787,-4.476,-0.460,0.281,-4.600,0.605,-0.605,-5.807,0.922,-1.088,-3.493,1.345,-0.995,-2.244,1.004,-0.485,-1.178,1.715,-0.877
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
5 |
-4.295,-1.525,0.204,-3.557,-0.331,0.562,-4.097,0.730,1.244,-3.115,1.676,1.410,-1.942,1.168,0.805,-2.227,-0.085,0.276,-1.351,-0.998,-0.440,-1.671,-2.096,-0.885,0.080,-0.525,-0.652,0.236,0.065,-1.847,0.985,-0.676,0.260,2.303,-0.241,0.066,2.801,0.774,0.890,4.124,1.206,0.760,4.951,0.613,-0.188,6.217,1.032,-0.311,4.487,-0.405,-1.009,3.170,-0.828,-0.870,2.718,-1.797,-1.679
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
6 |
-4.419,-1.120,-0.120,-3.601,0.053,0.114,-4.102,1.320,0.268,-3.045,2.175,0.468,-1.867,1.395,0.436,-2.222,0.070,0.217,-1.367,-1.100,0.108,-1.746,-2.248,-0.106,0.123,-0.861,0.285,0.518,-1.086,1.548,0.876,-0.499,-0.703,2.243,-0.254,-0.515,3.173,-1.135,-1.076,4.542,-0.897,-0.937,4.979,0.229,-0.245,6.293,0.452,-0.112,4.076,1.125,0.310,2.715,0.879,0.165,1.843,1.737,0.716
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
7 |
4.302,-1.086,0.698,3.544,-0.171,-0.133,4.119,0.781,-0.935,3.113,1.465,-1.572,1.891,0.904,-1.137,2.162,-0.115,-0.231,1.255,-0.996,0.485,1.602,-1.989,1.130,-0.251,-0.757,0.452,-0.926,-1.845,0.888,-0.818,0.351,0.102,-2.221,0.399,0.107,-2.874,1.176,1.071,-4.268,1.263,1.080,-5.007,0.581,0.118,-6.343,0.669,0.131,-4.383,-0.183,-0.859,-2.995,-0.263,-0.860,-2.393,-0.992,-1.815
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
8 |
-4.108,-1.805,-0.152,-3.515,-0.500,0.062,-4.237,0.616,0.401,-3.363,1.667,0.525,-2.070,1.165,0.253,-2.166,-0.192,-0.031,-1.132,-1.151,-0.381,-1.343,-2.295,-0.790,0.343,-0.771,-0.295,1.114,-1.659,-0.962,0.811,0.237,0.367,2.197,0.459,0.327,2.958,0.235,1.479,4.334,0.476,1.474,4.945,0.952,0.317,6.264,1.182,0.318,4.210,1.198,-0.834,2.841,0.955,-0.819,2.131,1.207,-1.930
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
9 |
-4.273,-0.450,1.312,-3.540,0.164,0.223,-4.121,0.956,-0.733,-3.141,1.367,-1.601,-1.926,0.802,-1.150,-2.176,0.055,-0.005,-1.269,-0.721,0.822,-1.621,-1.496,1.716,0.239,-0.651,0.603,0.871,-1.670,1.228,0.849,0.281,-0.053,2.245,0.187,-0.181,3.056,1.096,0.507,4.445,1.041,0.375,5.021,0.082,-0.455,6.353,0.035,-0.578,4.237,-0.820,-1.160,2.855,-0.758,-1.022,2.099,-1.624,-1.716
|
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
|
pretrain
|
rdkit
|
train
|
0 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
1 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
2 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
3 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
4 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
5 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
6 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
7 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
8 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
9 |
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|
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
|
pretrain
|
rdkit
|
train
|
0 |
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|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
1 |
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|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
2 |
-6.905,-0.598,1.304,-5.502,-0.380,1.362,-5.063,0.519,0.341,-3.521,0.655,0.328,-3.005,0.888,1.750,-3.179,1.805,-0.468,-2.886,-0.604,-0.326,-3.567,-1.461,-0.895,-1.517,-0.702,-0.325,-0.691,-1.650,-1.064,0.306,-0.490,-1.273,0.231,0.175,-2.644,1.773,-0.858,-0.888,2.358,-1.987,-1.232,3.639,-1.934,-0.728,3.757,-0.774,-0.115,4.893,-0.197,0.591,6.093,-0.922,0.687,7.202,-0.396,1.358,7.122,0.866,1.941,5.937,1.586,1.849,5.860,2.800,2.410,4.829,1.071,1.184,2.606,-0.031,-0.179,-0.446,0.263,-0.151
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
3 |
5.301,2.450,-0.810,5.349,1.048,-1.014,4.144,0.354,-0.679,3.753,0.330,0.819,2.917,1.532,1.254,4.939,0.357,1.636,3.029,-1.013,1.103,3.602,-1.900,1.746,1.791,-1.232,0.574,0.776,-0.428,-0.072,-0.019,-1.743,-0.264,0.104,-2.366,-1.651,-1.507,-1.629,0.189,-2.156,-2.587,0.818,-3.435,-2.120,1.031,-3.487,-0.910,0.512,-4.591,0.039,0.454,-5.831,-0.301,1.022,-6.910,0.588,0.982,-6.760,1.830,0.372,-5.537,2.170,-0.191,-5.392,3.365,-0.779,-4.457,1.292,-0.157,-2.293,-0.530,-0.046,0.903,-2.364,0.810
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
4 |
-3.669,2.108,1.844,-3.412,0.900,1.141,-4.412,0.629,0.157,-4.150,-0.701,-0.585,-5.336,-0.964,-1.526,-4.129,-1.788,0.344,-2.858,-0.573,-1.437,-2.899,-0.208,-2.615,-1.663,-0.883,-0.854,-0.325,-0.689,-1.382,0.181,-1.415,-0.115,0.511,-2.891,-0.311,1.351,-0.650,0.581,1.367,-0.316,1.855,2.561,0.342,2.071,3.204,0.347,0.921,4.500,0.915,0.572,5.075,0.727,-0.696,6.314,1.293,-1.013,6.991,2.054,-0.063,6.427,2.238,1.194,7.078,2.975,2.104,5.198,1.676,1.520,2.496,-0.272,-0.076,-1.212,-1.141,0.501
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
5 |
-6.738,2.003,0.061,-5.729,1.173,0.626,-4.730,0.827,-0.351,-3.682,-0.090,0.316,-4.300,-1.440,0.687,-3.260,0.542,1.532,-2.518,-0.303,-0.685,-2.615,0.002,-1.877,-1.390,-0.927,-0.207,-0.805,-0.919,1.130,0.468,-1.504,0.472,0.605,-3.020,0.568,1.776,-0.776,0.912,2.075,-0.505,2.166,3.305,0.118,2.151,3.680,0.181,0.889,4.891,0.734,0.298,5.869,1.311,1.127,7.042,1.851,0.590,7.251,1.819,-0.785,6.288,1.249,-1.609,6.489,1.218,-2.933,5.117,0.710,-1.085,2.757,-0.375,0.041,-0.093,-0.987,-0.873
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
6 |
5.898,-1.643,1.452,4.774,-1.211,2.203,3.703,-0.678,1.418,3.983,0.654,0.684,4.554,0.469,-0.718,4.965,1.419,1.410,2.680,1.496,0.659,2.573,2.482,1.396,1.646,1.121,-0.155,0.277,1.631,-0.093,-0.080,0.542,-1.124,-0.153,1.035,-2.568,-1.349,-0.276,-0.725,-1.336,-1.558,-0.433,-2.637,-1.912,-0.152,-3.364,-0.827,-0.306,-4.801,-0.629,-0.155,-5.414,0.606,-0.436,-6.795,0.768,-0.295,-7.576,-0.304,0.134,-6.975,-1.523,0.415,-7.728,-2.552,0.827,-5.604,-1.694,0.274,-2.610,0.260,-0.669,1.253,-0.145,-0.746
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
7 |
-3.988,-1.888,-0.773,-3.536,-1.058,0.290,-4.355,0.099,0.488,-3.925,1.349,-0.315,-4.999,2.432,-0.107,-3.905,1.078,-1.718,-2.571,1.883,0.231,-2.524,2.831,1.020,-1.421,1.284,-0.189,-1.073,0.185,-1.068,0.359,0.776,-1.083,0.687,1.628,-2.306,1.464,-0.290,-0.806,1.585,-1.408,-1.491,2.680,-2.068,-0.975,3.157,-1.309,-0.009,4.295,-1.519,0.876,5.074,-2.681,0.743,6.169,-2.913,1.580,6.496,-1.985,2.564,5.728,-0.836,2.700,6.039,0.056,3.649,4.637,-0.594,1.871,2.438,-0.153,0.150,-0.046,1.582,0.173
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
8 |
5.799,1.453,-0.078,5.237,1.153,1.193,3.915,0.601,1.112,3.866,-0.890,0.705,4.981,-1.684,1.400,4.062,-1.020,-0.712,2.481,-1.471,1.103,2.366,-2.368,1.940,1.375,-0.952,0.490,1.142,-0.077,-0.643,-0.203,-0.819,-0.833,-0.201,-1.865,-1.943,-1.427,0.142,-0.945,-1.412,1.268,-1.628,-2.668,1.821,-1.500,-3.371,0.993,-0.755,-4.754,1.078,-0.306,-5.538,2.184,-0.679,-6.870,2.296,-0.265,-7.433,1.300,0.528,-6.662,0.205,0.899,-7.204,-0.753,1.661,-5.336,0.085,0.492,-2.645,-0.103,-0.365,-0.008,-1.391,0.588
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
9 |
-6.711,-0.492,-0.454,-5.575,0.353,-0.315,-4.544,-0.217,0.501,-3.712,-1.317,-0.192,-3.457,-1.048,-1.673,-4.462,-2.553,-0.131,-2.400,-1.538,0.600,-2.232,-2.606,1.202,-1.463,-0.548,0.659,-0.111,-0.643,1.197,0.074,0.822,0.741,-0.116,1.865,1.837,1.396,1.052,-0.054,1.470,1.763,-1.159,2.791,1.742,-1.551,3.440,1.026,-0.655,4.853,0.681,-0.574,5.376,-0.069,0.493,6.738,-0.387,0.549,7.592,0.042,-0.463,7.080,0.785,-1.519,7.901,1.196,-2.494,5.727,1.106,-1.585,2.614,0.554,0.333,-1.160,0.606,-0.171
|
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
|
pretrain
|
rdkit
|
train
|
0 |
4.007,-3.528,1.380,4.041,-2.125,1.046,2.943,-1.323,1.282,1.920,-1.726,1.830,3.016,0.083,0.780,4.262,0.727,0.748,4.354,2.018,0.249,5.884,2.802,0.190,3.215,2.691,-0.180,1.944,2.085,-0.113,0.766,2.951,-0.472,1.843,0.748,0.329,0.617,0.037,0.398,-0.381,0.012,-0.558,-0.349,0.630,-1.616,-1.433,-0.937,-0.265,-1.336,-2.223,0.236,-2.631,-2.769,0.148,-3.054,-4.117,0.501,-2.294,-4.978,0.937,-3.499,-1.878,-0.344,-2.780,-0.735,-0.539,-3.426,0.517,-0.812,-2.775,1.636,-0.362,-3.368,2.835,-0.543,-4.600,2.992,-1.144,-5.257,1.853,-1.597,-4.675,0.589,-1.438,-5.542,-0.732,-2.137
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
1 |
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|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
2 |
-2.409,2.675,3.104,-2.864,2.103,1.861,-2.475,0.831,1.492,-1.789,0.102,2.203,-2.885,0.371,0.130,-4.099,0.829,-0.401,-4.484,0.435,-1.675,-5.962,1.013,-2.337,-3.692,-0.443,-2.409,-2.490,-0.955,-1.879,-1.785,-1.999,-2.704,-2.053,-0.508,-0.614,-0.841,-0.937,-0.014,0.392,-1.030,-0.634,0.604,-0.800,-1.818,1.439,-1.445,0.270,1.411,-2.443,1.226,2.734,-2.558,1.696,3.249,-3.503,2.676,2.556,-4.346,3.240,3.538,-1.667,1.104,2.729,-0.935,0.283,3.171,0.296,-0.305,2.197,1.234,-0.527,2.566,2.427,-1.037,3.873,2.759,-1.328,4.859,1.806,-1.093,4.520,0.549,-0.576,5.818,-0.581,-0.430
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
3 |
-4.223,-1.713,3.116,-4.175,-1.171,1.779,-3.047,-1.329,1.000,-2.064,-1.970,1.360,-3.035,-0.624,-0.319,-4.248,-0.442,-1.000,-4.261,0.242,-2.208,-5.749,0.484,-3.035,-3.075,0.712,-2.763,-1.837,0.500,-2.123,-0.607,0.924,-2.881,-1.816,-0.134,-0.862,-0.628,-0.359,-0.120,0.404,0.539,0.084,0.442,1.674,-0.377,1.397,0.067,1.024,1.220,-0.606,2.220,2.490,-0.653,2.826,2.835,-1.210,4.127,2.019,-1.730,4.884,3.418,-0.081,2.051,2.762,0.306,0.919,3.476,0.726,-0.252,2.864,0.467,-1.451,3.519,0.790,-2.585,4.778,1.355,-2.603,5.396,1.614,-1.384,4.749,1.302,-0.181,5.577,1.769,1.262
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
4 |
4.957,0.392,2.396,4.570,0.116,1.033,3.355,-0.477,0.757,2.575,-0.851,1.629,2.979,-0.603,-0.684,3.994,-0.784,-1.635,3.667,-0.865,-2.981,4.912,-1.066,-4.151,2.337,-0.808,-3.388,1.295,-0.676,-2.449,-0.109,-0.766,-2.985,1.617,-0.524,-1.083,0.644,-0.348,-0.065,-0.460,0.485,-0.108,-0.764,1.189,-1.065,-1.169,0.565,1.150,-0.663,0.649,2.435,-1.771,0.895,3.269,-1.769,1.117,4.708,-0.753,1.114,5.397,-2.908,0.930,2.565,-2.549,0.666,1.275,-3.530,0.365,0.272,-3.124,-0.479,-0.727,-4.026,-0.840,-1.664,-5.338,-0.413,-1.661,-5.746,0.443,-0.643,-4.841,0.849,0.346,-5.442,1.994,1.491
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
5 |
2.956,-0.080,4.070,3.277,0.013,2.667,2.316,0.403,1.755,1.181,0.745,2.074,2.697,0.333,0.312,4.024,0.615,-0.044,4.412,0.514,-1.372,6.043,0.837,-1.812,3.484,0.173,-2.351,2.132,-0.069,-2.025,1.205,-0.301,-3.188,1.736,-0.033,-0.671,0.419,-0.306,-0.218,-0.448,-1.276,-0.681,-0.199,-2.078,-1.573,-1.633,-1.411,0.131,-1.949,-2.497,0.924,-3.170,-2.179,1.539,-3.920,-2.979,2.496,-3.546,-4.073,2.912,-3.611,-0.982,1.141,-2.704,-0.527,0.233,-2.902,0.694,-0.505,-1.920,1.013,-1.402,-2.038,2.143,-2.130,-3.110,3.001,-2.026,-4.119,2.674,-1.128,-4.031,1.512,-0.347,-5.374,1.250,0.710
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
6 |
2.172,1.390,4.179,2.706,1.153,2.860,1.867,1.074,1.767,0.658,1.281,1.824,2.492,0.652,0.476,3.813,1.040,0.208,4.423,0.627,-0.967,6.050,1.083,-1.293,3.720,-0.136,-1.894,2.375,-0.500,-1.671,1.686,-1.214,-2.804,1.761,-0.142,-0.451,0.428,-0.481,-0.104,-0.253,-1.650,-0.378,0.256,-2.645,-0.883,-1.590,-1.695,0.173,-2.126,-2.734,0.911,-3.399,-2.303,1.317,-4.354,-3.009,2.158,-4.151,-4.122,2.635,-3.669,-1.085,0.835,-2.602,-0.747,0.058,-2.632,0.396,-0.816,-1.684,0.411,-1.803,-1.676,1.436,-2.680,-2.582,2.474,-2.642,-3.548,2.458,-1.642,-3.589,1.413,-0.708,-4.808,1.563,0.508
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
7 |
-2.640,-3.975,0.993,-3.024,-2.601,0.779,-2.076,-1.598,0.793,-0.889,-1.794,1.041,-2.544,-0.225,0.429,-3.853,0.151,0.767,-4.316,1.410,0.418,-5.926,1.867,0.814,-3.478,2.313,-0.228,-2.142,1.979,-0.536,-1.298,3.088,-1.106,-1.677,0.677,-0.251,-0.371,0.213,-0.551,0.426,0.519,-1.635,0.059,1.181,-2.600,1.694,-0.178,-1.649,2.246,-0.837,-2.732,3.417,-1.450,-2.255,4.337,-2.306,-2.990,4.191,-2.612,-4.170,3.616,-1.166,-0.964,2.611,-0.315,-0.612,2.627,0.400,0.636,1.846,1.523,0.686,1.848,2.263,1.814,2.603,1.949,2.925,3.392,0.806,2.875,3.417,0.007,1.723,4.374,-1.426,1.837
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
8 |
-3.550,-0.639,4.175,-3.758,-0.350,2.776,-2.845,-0.772,1.831,-1.858,-1.449,2.105,-3.070,-0.315,0.426,-4.385,-0.116,-0.019,-4.611,0.344,-1.309,-6.223,0.609,-1.849,-3.545,0.571,-2.173,-2.216,0.332,-1.767,-1.154,0.474,-2.825,-1.967,-0.071,-0.437,-0.665,-0.299,0.080,0.453,0.493,-0.108,0.476,1.518,-0.780,1.588,0.080,0.688,1.625,-0.344,2.004,2.990,-0.436,2.340,3.566,-0.792,3.629,2.898,-1.064,4.623,3.767,-0.127,1.296,2.911,0.134,0.266,3.381,0.257,-1.083,2.504,-0.133,-2.061,2.919,-0.088,-3.344,4.182,0.317,-3.723,5.069,0.712,-2.726,4.679,0.688,-1.382,5.834,1.300,-0.252
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
9 |
-2.267,3.758,0.609,-1.162,3.493,-0.284,-0.899,2.356,-1.009,0.200,2.213,-1.536,-1.931,1.297,-1.133,-3.212,1.683,-1.555,-4.206,0.727,-1.702,-5.780,1.202,-2.206,-3.940,-0.608,-1.421,-2.656,-1.021,-1.012,-2.501,-2.475,-0.645,-1.614,-0.068,-0.935,-0.275,-0.425,-0.617,0.423,-1.449,-1.221,-0.080,-2.165,-2.085,1.819,-1.637,-0.858,2.711,-2.357,-1.645,3.906,-2.456,-0.922,5.136,-3.128,-1.314,5.286,-3.714,-2.383,3.797,-1.840,0.257,2.534,-1.317,0.297,2.170,-0.478,1.404,1.324,0.562,1.138,1.064,1.444,2.131,1.587,1.342,3.403,2.422,0.267,3.678,2.729,-0.663,2.678,3.674,-2.021,3.184
|
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
|
pretrain
|
rdkit
|
train
|
0 |
-5.240,0.969,0.739,-3.793,0.611,0.580,-2.864,0.946,1.569,-1.524,0.571,1.436,-1.074,-0.137,0.312,0.273,-0.543,0.275,1.139,0.291,-0.196,0.826,1.544,-0.592,2.575,-0.030,-0.305,3.303,0.322,-1.449,4.660,0.003,-1.532,5.283,-0.672,-0.481,4.546,-1.036,0.646,5.394,-1.963,2.059,3.192,-0.725,0.740,-2.009,-0.485,-0.675,-1.665,-1.283,-1.868,-2.375,-2.144,-2.360,-0.523,-0.908,-2.471,-3.360,-0.124,-0.531
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
1 |
-5.240,0.969,0.739,-3.793,0.611,0.580,-2.864,0.946,1.569,-1.524,0.571,1.436,-1.074,-0.137,0.312,0.273,-0.543,0.275,1.139,0.291,-0.196,0.826,1.544,-0.592,2.575,-0.030,-0.305,3.303,0.322,-1.449,4.660,0.003,-1.532,5.283,-0.672,-0.481,4.546,-1.036,0.646,5.394,-1.963,2.059,3.192,-0.725,0.740,-2.009,-0.485,-0.675,-1.665,-1.283,-1.868,-2.375,-2.144,-2.360,-0.523,-0.908,-2.471,-3.360,-0.124,-0.531
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
2 |
5.349,-0.015,-0.571,3.866,0.002,-0.343,3.174,-1.181,-0.075,1.799,-1.155,0.167,1.085,0.052,0.141,-0.303,0.031,0.381,-1.121,-0.413,-0.523,-0.754,-0.826,-1.751,-2.587,-0.516,-0.320,-3.454,-0.833,-1.375,-4.831,-0.919,-1.155,-5.349,-0.690,0.119,-4.487,-0.375,1.169,-5.192,-0.068,2.896,-3.111,-0.286,0.959,1.784,1.252,-0.074,1.134,2.593,-0.053,1.677,3.590,-0.502,-0.082,2.631,0.531,3.167,1.216,-0.326
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
3 |
-5.236,1.129,-0.134,-3.743,1.024,-0.045,-2.926,1.788,-0.882,-1.537,1.662,-0.815,-0.929,0.759,0.069,0.476,0.724,0.100,1.069,-0.189,-0.597,0.411,-1.079,-1.372,2.531,-0.374,-0.589,3.213,-0.308,0.631,4.597,-0.477,0.665,5.299,-0.703,-0.520,4.614,-0.755,-1.735,5.573,-1.048,-3.338,3.231,-0.589,-1.781,-1.744,-0.012,0.916,-1.148,-0.975,1.884,-0.047,-1.493,1.868,-2.003,-1.261,2.889,-3.145,0.120,0.843
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
4 |
-4.731,-0.868,-2.374,-3.498,-0.534,-1.585,-3.032,-1.400,-0.594,-1.867,-1.100,0.114,-1.129,0.058,-0.169,0.046,0.317,0.565,1.127,-0.366,0.341,1.253,-1.309,-0.612,2.382,-0.185,1.111,3.575,-0.812,0.726,4.743,-0.621,1.468,4.726,0.196,2.598,3.539,0.819,2.981,3.517,1.924,4.516,2.368,0.635,2.246,-1.605,0.947,-1.148,-0.926,2.229,-1.488,-1.176,2.850,-2.509,-0.044,2.672,-0.568,-2.774,0.633,-1.863
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
5 |
-5.355,0.554,-0.009,-3.872,0.395,0.151,-3.113,1.392,0.772,-1.738,1.220,0.964,-1.087,0.058,0.534,0.281,-0.082,0.819,1.180,0.396,0.022,0.914,1.028,-1.137,2.637,0.307,0.286,3.581,0.851,-0.596,4.946,0.750,-0.320,5.377,0.105,0.839,4.439,-0.437,1.717,5.026,-1.313,3.287,3.074,-0.341,1.449,-1.852,-0.944,-0.080,-1.264,-2.210,-0.548,-1.715,-3.322,-0.349,-0.217,-2.002,-1.366,-3.236,-0.783,-0.256
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
6 |
4.490,-1.453,-2.681,3.367,-0.987,-1.803,2.742,-1.869,-0.918,1.671,-1.440,-0.129,1.184,-0.129,-0.224,0.106,0.282,0.594,-1.073,-0.183,0.322,-1.326,-1.006,-0.716,-2.277,0.175,1.090,-2.537,1.520,1.371,-3.675,1.867,2.101,-4.544,0.873,2.554,-4.271,-0.467,2.278,-5.445,-1.810,2.904,-3.139,-0.827,1.549,1.823,0.768,-1.098,1.421,2.197,-1.226,1.751,2.896,-2.171,0.703,2.678,-0.186,2.894,0.329,-1.896
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
7 |
5.258,1.352,-0.116,3.769,1.168,-0.099,3.013,1.372,-1.257,1.626,1.187,-1.241,0.963,0.766,-0.082,-0.440,0.684,-0.128,-1.015,-0.459,-0.293,-0.330,-1.627,-0.323,-2.478,-0.614,-0.384,-3.050,-1.439,-1.361,-4.439,-1.568,-1.429,-5.249,-0.869,-0.531,-4.669,-0.037,0.428,-5.775,0.913,1.631,-3.285,0.099,0.506,1.730,0.544,1.071,1.133,0.085,2.340,1.266,0.675,3.398,0.552,-1.130,2.223,3.119,0.746,1.066
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
8 |
-5.095,-0.935,-1.453,-3.733,-0.617,-0.910,-3.176,0.652,-1.085,-1.918,0.952,-0.556,-1.188,-0.009,0.158,0.080,0.329,0.689,1.069,0.439,-0.141,0.957,0.209,-1.465,2.439,0.785,0.278,3.151,1.782,-0.402,4.446,2.107,0.003,5.024,1.442,1.086,4.304,0.457,1.764,5.095,-0.434,3.231,3.010,0.124,1.369,-1.766,-1.270,0.380,-1.104,-2.332,1.188,-1.437,-3.505,1.139,-0.137,-1.888,2.023,-3.028,-1.570,-0.163
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
9 |
-4.956,-0.277,2.215,-3.528,-0.143,1.776,-2.947,1.118,1.616,-1.619,1.240,1.194,-0.846,0.112,0.892,0.503,0.317,0.554,0.868,0.304,-0.683,0.023,-0.006,-1.694,2.258,0.546,-1.111,2.537,1.386,-2.196,3.861,1.601,-2.580,4.900,0.986,-1.878,4.613,0.164,-0.788,6.026,-0.654,0.164,3.295,-0.059,-0.395,-1.441,-1.151,1.035,-0.722,-2.401,0.729,-0.594,-3.315,1.525,-0.353,-2.476,-0.569,-2.768,-1.279,1.476
|
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
|
pretrain
|
rdkit
|
train
|
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