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|
CCCS(=O)(=O)c1c(Nc2ccccc2C)sc(C(=O)c2ccc(F)cc2)c1N
|
pretrain
|
rdkit
|
train
|
0 |
3.663,2.807,0.250,2.708,1.747,0.186,3.261,0.507,0.188,4.454,0.259,0.220,2.181,-0.519,0.107,0.940,-0.251,0.706,-0.079,-1.207,0.658,-1.635,-0.837,1.424,-1.353,-0.337,2.752,-2.532,-1.954,1.215,-2.201,0.455,0.482,-2.495,0.181,-0.952,-3.913,0.689,-1.178,-4.055,1.790,-0.148,-3.356,1.189,1.061,0.124,-2.438,0.037,1.358,-2.709,-0.555,2.396,-1.759,-0.536,3.705,-2.111,-1.191
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
1 |
3.663,2.807,0.250,2.708,1.747,0.186,3.261,0.507,0.188,4.454,0.259,0.220,2.181,-0.519,0.107,0.940,-0.251,0.706,-0.079,-1.207,0.658,-1.635,-0.837,1.424,-1.353,-0.337,2.752,-2.532,-1.954,1.215,-2.201,0.455,0.482,-2.495,0.181,-0.952,-3.913,0.689,-1.178,-4.055,1.790,-0.148,-3.356,1.189,1.061,0.124,-2.438,0.037,1.358,-2.709,-0.555,2.396,-1.759,-0.536,3.705,-2.111,-1.191
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
2 |
5.033,1.716,-0.980,4.131,0.682,-0.582,2.835,0.948,-0.867,2.396,1.955,-1.398,1.973,-0.146,-0.361,0.832,0.244,0.353,-0.029,-0.729,0.863,-1.462,-0.213,1.772,-2.229,-1.389,2.128,-1.015,0.724,2.780,-2.347,0.641,0.606,-2.810,-0.112,-0.587,-4.037,0.655,-1.052,-4.683,1.050,0.260,-3.494,1.432,1.132,0.233,-2.086,0.674,1.362,-2.472,-0.051,2.236,-1.513,-0.594,3.425,-1.986,-1.384
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
3 |
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|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
4 |
5.150,-1.570,-0.108,4.170,-0.545,-0.271,2.897,-1.005,-0.308,2.538,-2.167,-0.204,1.953,0.132,-0.414,0.853,0.107,0.454,-0.081,1.143,0.415,-1.459,1.096,1.530,-0.930,0.868,2.857,-2.317,2.228,1.249,-2.281,-0.302,1.037,-2.813,-0.329,-0.349,-3.977,-1.304,-0.277,-4.578,-0.984,1.076,-3.355,-0.767,1.958,0.068,2.207,-0.474,1.156,2.222,-1.349,2.101,1.181,-1.346,3.241,1.239,-2.325
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
5 |
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|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
6 |
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|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
7 |
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|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
8 |
3.265,2.830,2.132,2.472,1.845,1.466,3.175,0.758,1.056,4.374,0.588,1.197,2.255,-0.194,0.369,0.928,-0.300,0.815,0.056,-1.196,0.193,-1.622,-1.343,0.753,-1.803,-0.479,1.900,-1.935,-2.755,0.820,-2.491,-0.671,-0.539,-2.276,0.773,-0.834,-3.668,1.390,-0.876,-4.548,0.230,-1.295,-3.955,-0.924,-0.503,0.492,-2.007,-0.854,1.812,-1.909,-1.295,2.706,-1.000,-0.700,4.118,-0.938,-1.216
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
9 |
3.719,0.795,-2.925,2.769,0.452,-1.915,3.273,-0.338,-0.932,4.414,-0.763,-0.871,2.199,-0.640,0.057,1.224,0.336,0.324,0.218,0.076,1.257,-1.012,1.307,1.606,-0.652,2.526,0.912,-1.243,1.299,3.034,-2.387,0.667,0.846,-2.327,0.483,-0.627,-3.780,0.562,-1.067,-4.327,1.648,-0.165,-3.668,1.353,1.176,0.181,-1.134,1.949,1.151,-2.102,1.691,2.164,-1.876,0.742,3.184,-2.957,0.506
|
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
|
pretrain
|
rdkit
|
train
|
0 |
-0.034,1.175,1.399,0.334,0.442,0.225,1.854,0.555,0.113,2.432,1.837,0.016,3.815,2.007,-0.074,4.651,0.896,-0.065,4.104,-0.380,0.039,2.718,-0.550,0.131,-0.387,1.045,-1.036,-1.245,-0.127,-1.569,-0.358,-1.339,-1.224,-0.262,-1.006,0.281,-1.750,-0.930,0.565,-2.487,-1.264,1.680,-3.866,-1.041,1.628,-4.470,-0.489,0.481,-3.709,-0.148,-0.641,-2.352,-0.381,-0.579
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
1 |
-0.034,1.175,1.399,0.334,0.442,0.225,1.854,0.555,0.113,2.432,1.837,0.016,3.815,2.007,-0.074,4.651,0.896,-0.065,4.104,-0.380,0.039,2.718,-0.550,0.131,-0.387,1.045,-1.036,-1.245,-0.127,-1.569,-0.358,-1.339,-1.224,-0.262,-1.006,0.281,-1.750,-0.930,0.565,-2.487,-1.264,1.680,-3.866,-1.041,1.628,-4.470,-0.489,0.481,-3.709,-0.148,-0.641,-2.352,-0.381,-0.579
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
2 |
-0.086,1.789,0.262,-0.374,0.391,0.150,-1.869,0.262,0.432,-2.375,0.739,1.658,-3.732,0.641,1.975,-4.616,0.068,1.067,-4.143,-0.399,-0.156,-2.784,-0.300,-0.472,0.471,-0.437,1.189,1.318,-1.383,0.305,0.349,-1.665,-0.859,0.137,-0.178,-1.220,1.598,0.191,-1.398,2.216,1.089,-2.242,3.599,1.239,-2.115,4.324,0.504,-1.155,3.683,-0.397,-0.301,2.321,-0.541,-0.442
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
3 |
0.025,1.312,1.212,-0.356,0.220,0.368,-1.884,0.216,0.343,-2.580,0.080,1.561,-3.976,0.083,1.605,-4.706,0.229,0.431,-4.040,0.375,-0.783,-2.642,0.372,-0.827,0.218,-1.129,0.937,1.139,-1.647,-0.193,0.391,-1.157,-1.448,0.370,0.326,-1.016,1.862,0.490,-0.794,2.702,1.566,-0.983,4.048,1.396,-0.648,4.518,0.172,-0.130,3.653,-0.909,0.063,2.331,-0.729,-0.279
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
4 |
0.372,1.780,0.267,0.468,0.395,-0.085,1.964,0.104,-0.181,2.750,0.862,-1.073,4.121,0.636,-1.209,4.740,-0.350,-0.449,3.989,-1.103,0.449,2.615,-0.875,0.585,-0.251,0.118,-1.459,-1.357,-0.901,-1.096,-0.671,-1.717,0.017,-0.361,-0.493,0.907,-1.776,0.048,0.996,-2.436,0.712,2.008,-3.742,1.136,1.749,-4.348,0.899,0.499,-3.663,0.231,-0.520,-2.380,-0.189,-0.249
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
5 |
-0.428,0.881,1.558,-0.481,-0.005,0.432,-1.936,-0.015,-0.047,-2.654,-1.176,-0.372,-3.981,-1.105,-0.812,-4.616,0.126,-0.940,-3.924,1.292,-0.634,-2.600,1.221,-0.196,0.175,-1.372,0.850,1.331,-1.549,-0.165,0.763,-0.864,-1.422,0.468,0.479,-0.716,1.858,0.725,-0.166,2.564,1.889,0.046,3.840,1.773,0.604,4.374,0.513,0.942,3.642,-0.659,0.731,2.389,-0.530,0.173
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
6 |
-0.101,1.469,1.138,-0.363,0.191,0.541,-1.881,0.002,0.568,-2.710,1.106,0.278,-4.102,0.994,0.259,-4.703,-0.231,0.524,-3.910,-1.339,0.803,-2.515,-1.225,0.822,0.522,-0.891,1.263,1.384,-1.478,0.118,0.424,-1.393,-1.084,0.161,0.122,-0.938,1.607,0.576,-0.979,2.192,1.718,-1.480,3.570,1.861,-1.305,4.323,0.876,-0.635,3.715,-0.275,-0.124,2.357,-0.407,-0.311
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
7 |
-0.315,1.301,-1.222,-0.480,0.304,-0.208,-1.943,-0.123,-0.293,-2.354,-1.445,-0.526,-3.711,-1.779,-0.586,-4.685,-0.797,-0.423,-4.303,0.522,-0.205,-2.948,0.854,-0.144,-0.144,0.893,1.214,1.033,0.020,1.707,0.678,-1.349,1.095,0.595,-0.829,-0.357,1.975,-0.200,-0.420,2.869,-0.063,-1.460,4.053,0.630,-1.199,4.311,1.172,0.076,3.392,1.032,1.120,2.233,0.339,0.851
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
8 |
0.098,1.428,1.127,-0.342,0.279,0.395,-1.869,0.350,0.371,-2.565,0.369,1.597,-3.958,0.447,1.640,-4.686,0.514,0.457,-4.020,0.505,-0.765,-2.624,0.428,-0.809,0.166,-1.035,1.095,1.054,-1.707,0.021,0.325,-1.306,-1.276,0.381,0.211,-0.993,1.880,0.321,-0.787,2.773,1.329,-1.082,4.110,1.125,-0.731,4.521,-0.065,-0.095,3.603,-1.075,0.203,2.290,-0.864,-0.155
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
9 |
0.227,0.464,-1.699,0.438,-0.027,-0.371,1.954,-0.101,-0.203,2.703,-0.882,-1.106,4.090,-0.994,-0.998,4.763,-0.320,0.015,4.048,0.468,0.913,2.658,0.580,0.803,-0.221,-1.446,-0.190,-1.254,-1.230,0.941,-0.538,-0.186,1.819,-0.346,0.837,0.677,-1.800,0.934,0.254,-2.536,1.986,-0.248,-3.863,1.729,-0.600,-4.416,0.440,-0.454,-3.655,-0.619,0.049,-2.351,-0.349,0.401
|
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
|
pretrain
|
rdkit
|
train
|
0 |
-1.000,-3.696,-0.104,-1.492,-2.645,-0.065,-2.103,-1.347,0.006,-3.507,-1.288,0.051,-4.159,-0.060,0.101,-3.411,1.111,0.093,-2.013,1.055,0.048,-1.321,-0.168,0.039,0.076,-0.231,-0.080,0.907,0.921,0.277,2.370,0.632,0.222,3.184,0.057,-0.734,4.493,0.057,-0.195,4.395,0.631,1.051,3.110,0.984,1.313
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
1 |
-1.000,-3.696,-0.104,-1.492,-2.645,-0.065,-2.103,-1.347,0.006,-3.507,-1.288,0.051,-4.159,-0.060,0.101,-3.411,1.111,0.093,-2.013,1.055,0.048,-1.321,-0.168,0.039,0.076,-0.231,-0.080,0.907,0.921,0.277,2.370,0.632,0.222,3.184,0.057,-0.734,4.493,0.057,-0.195,4.395,0.631,1.051,3.110,0.984,1.313
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
2 |
-1.073,-3.431,-1.336,-1.543,-2.461,-0.905,-2.124,-1.271,-0.351,-3.516,-1.254,-0.155,-4.142,-0.123,0.361,-3.380,0.998,0.669,-1.994,0.984,0.475,-1.325,-0.156,-0.004,0.053,-0.150,-0.270,0.932,0.833,0.367,2.378,0.603,0.079,3.088,0.392,-1.085,4.442,0.236,-0.705,4.473,0.364,0.664,3.225,0.588,1.149
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
3 |
-2.085,-3.005,-2.162,-2.106,-2.030,-1.531,-2.106,-0.815,-0.767,-3.132,0.114,-1.016,-3.190,1.307,-0.303,-2.230,1.570,0.666,-1.208,0.646,0.916,-1.098,-0.552,0.190,-0.122,-1.515,0.486,1.099,-1.174,1.221,2.055,-0.272,0.518,2.439,-0.130,-0.801,3.396,0.913,-0.829,3.536,1.339,0.470,2.729,0.626,1.296
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
4 |
-1.750,3.644,0.682,-1.835,2.542,0.324,-1.931,1.184,-0.132,-2.779,0.923,-1.223,-2.932,-0.374,-1.702,-2.251,-1.414,-1.084,-1.405,-1.157,0.002,-1.191,0.146,0.482,-0.399,0.396,1.618,0.744,-0.467,1.932,1.895,-0.346,0.994,2.417,-1.167,0.016,3.519,-0.473,-0.541,3.598,0.724,0.130,2.617,0.811,1.065
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
5 |
-0.997,3.506,-1.159,-1.490,2.519,-0.796,-2.102,1.292,-0.370,-3.506,1.222,-0.388,-4.158,0.067,0.032,-3.412,-1.014,0.483,-2.013,-0.947,0.502,-1.321,0.188,0.045,0.077,0.289,0.131,0.906,-0.914,0.236,2.369,-0.626,0.177,3.185,0.266,0.842,4.493,0.061,0.343,4.393,-0.942,-0.592,3.108,-1.367,-0.700
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
6 |
-1.623,1.555,3.605,-1.771,1.231,2.500,-1.925,0.846,1.126,-2.907,1.507,0.367,-3.109,1.172,-0.968,-2.338,0.170,-1.544,-1.361,-0.490,-0.790,-1.105,-0.153,0.550,-0.179,-0.860,1.332,0.887,-1.662,0.727,1.937,-0.902,-0.012,2.544,0.322,0.184,3.472,0.482,-0.872,3.376,-0.653,-1.642,2.448,-1.500,-1.127
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
7 |
-1.054,3.084,1.982,-1.538,2.185,1.428,-2.126,1.054,0.767,-3.517,0.883,0.879,-4.147,-0.191,0.256,-3.391,-1.087,-0.488,-2.006,-0.919,-0.601,-1.333,0.132,0.046,0.042,0.342,-0.125,0.925,-0.755,-0.527,2.377,-0.427,-0.422,3.186,-0.037,0.627,4.487,0.121,0.091,4.391,-0.185,-1.246,3.116,-0.524,-1.566
|
N#Cc1ccccc1NCc1ccco1
|
pretrain
|
rdkit
|
train
|
8 |
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N#Cc1ccccc1NCc1ccco1
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pretrain
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rdkit
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train
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N#Cc1ccccc1NCc1ccco1
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
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pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
|
pretrain
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rdkit
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train
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CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
|
pretrain
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rdkit
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train
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0 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
|
pretrain
|
rdkit
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train
|
1 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
|
2 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
|
3 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
|
train
|
4 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
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rdkit
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train
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
|
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
|
7 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
|
8 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
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train
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9 |
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CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
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pretrain
|
rdkit
|
train
|
0 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
1 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
2 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
3 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
4 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
5 |
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C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
6 |
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|
C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
7 |
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|
C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
8 |
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|
C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
9 |
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|
C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
|
pretrain
|
rdkit
|
train
|
0 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
1 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
2 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
3 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
4 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
5 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
6 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
7 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
8 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
9 |
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|
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
|
pretrain
|
rdkit
|
train
|
0 |
4.101,0.915,2.681,4.132,0.811,1.175,5.199,0.847,0.574,2.864,0.649,0.649,2.505,0.535,-0.686,3.660,0.629,-1.926,2.482,0.448,-3.139,1.219,0.310,-2.608,1.212,0.342,-1.166,0.053,0.219,-0.258,0.185,0.447,0.942,-1.118,-0.188,-0.870,-2.387,-0.363,-0.278,-2.679,-0.075,1.056,-3.969,-0.275,1.560,-4.979,-0.764,0.734,-4.700,-1.052,-0.598,-3.412,-0.851,-1.101
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
1 |
4.101,0.915,2.681,4.132,0.811,1.175,5.199,0.847,0.574,2.864,0.649,0.649,2.505,0.535,-0.686,3.660,0.629,-1.926,2.482,0.448,-3.139,1.219,0.310,-2.608,1.212,0.342,-1.166,0.053,0.219,-0.258,0.185,0.447,0.942,-1.118,-0.188,-0.870,-2.387,-0.363,-0.278,-2.679,-0.075,1.056,-3.969,-0.275,1.560,-4.979,-0.764,0.734,-4.700,-1.052,-0.598,-3.412,-0.851,-1.101
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
2 |
4.372,2.183,0.881,4.254,0.703,0.612,5.255,-0.004,0.592,2.938,0.321,0.435,2.447,-0.954,0.191,3.482,-2.293,0.066,2.185,-3.366,-0.183,0.974,-2.711,-0.182,1.106,-1.289,0.019,0.035,-0.272,0.071,0.294,0.877,0.420,-1.210,-0.725,-0.325,-2.423,-0.004,-0.353,-3.548,-0.672,-0.859,-4.790,-0.034,-0.921,-4.922,1.277,-0.475,-3.812,1.948,0.032,-2.568,1.310,0.094
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
3 |
-4.266,-0.415,0.961,-2.973,-0.544,0.199,-2.277,0.438,-0.045,-2.738,-1.832,-0.240,-1.570,-2.189,-0.875,-1.785,-3.475,-1.971,-0.166,-3.366,-2.505,0.539,-2.414,-1.802,-0.264,-1.743,-0.808,0.254,-0.804,0.191,0.029,-0.973,1.383,1.030,0.192,-0.374,1.742,1.211,0.288,1.846,1.317,1.676,2.582,2.356,2.255,3.222,3.297,1.451,3.125,3.200,0.066,2.389,2.162,-0.512
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
4 |
4.253,2.211,-1.259,4.218,0.824,-0.664,5.258,0.197,-0.495,2.930,0.438,-0.348,2.516,-0.753,0.230,3.624,-1.970,0.645,2.402,-2.976,1.267,1.157,-2.398,1.152,1.199,-1.097,0.529,0.071,-0.191,0.234,0.287,0.958,-0.145,-1.181,-0.758,0.394,-2.438,-0.140,0.220,-3.572,-0.949,0.380,-4.856,-0.418,0.229,-5.020,0.928,-0.082,-3.901,1.741,-0.241,-2.615,1.210,-0.090
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
5 |
-4.710,1.549,-0.168,-4.338,0.088,-0.255,-5.207,-0.762,-0.413,-2.977,-0.100,-0.112,-2.279,-1.299,-0.117,-3.072,-2.786,-0.319,-1.621,-3.664,-0.181,-0.539,-2.834,0.007,-0.901,-1.437,0.031,-0.014,-0.269,0.202,-0.494,0.849,0.371,1.338,-0.554,0.125,2.420,0.340,0.278,3.707,-0.183,0.089,4.836,0.630,0.225,4.689,1.975,0.553,3.415,2.503,0.745,2.285,1.689,0.609
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
6 |
-4.517,1.933,0.734,-4.309,0.466,0.445,-5.266,-0.296,0.392,-2.974,0.172,0.243,-2.410,-1.058,-0.063,-3.363,-2.452,-0.235,-2.014,-3.419,-0.607,-0.845,-2.692,-0.592,-1.053,-1.304,-0.258,-0.041,-0.235,-0.138,-0.395,0.936,-0.014,1.269,-0.676,-0.151,2.445,0.104,-0.086,2.463,1.499,-0.064,3.677,2.192,-0.003,4.882,1.497,0.035,4.877,0.106,0.010,3.664,-0.587,-0.051
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
7 |
-3.638,-2.368,-0.611,-2.763,-1.222,-0.174,-1.769,-1.410,0.520,-3.258,0.006,-0.565,-2.566,1.178,-0.352,-3.595,2.522,-0.163,-2.279,3.551,0.192,-1.074,2.890,0.094,-1.226,1.502,-0.269,-0.120,0.598,-0.601,-0.120,-0.028,-1.654,0.877,0.611,0.358,2.109,-0.071,0.330,2.563,-0.821,-0.756,3.806,-1.460,-0.707,4.606,-1.354,0.428,4.164,-0.608,1.517,2.922,0.031,1.467
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
8 |
4.334,-2.409,-0.196,4.257,-0.905,-0.092,5.281,-0.232,-0.084,2.950,-0.468,0.011,2.496,0.836,0.142,3.572,2.148,0.193,2.309,3.272,0.384,1.077,2.658,0.399,1.163,1.227,0.241,0.058,0.247,0.200,0.302,-0.957,0.232,-1.204,0.804,0.099,-2.445,0.132,0.070,-2.597,-1.248,0.213,-3.868,-1.830,0.176,-5.000,-1.038,-0.001,-4.861,0.340,-0.141,-3.591,0.921,-0.104
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
9 |
4.459,2.010,0.787,4.286,0.547,0.457,5.266,-0.175,0.314,2.953,0.209,0.323,2.416,-1.039,0.040,3.404,-2.407,-0.148,2.068,-3.427,-0.411,0.879,-2.734,-0.363,1.062,-1.325,-0.115,0.026,-0.278,-0.005,0.327,0.847,0.389,-1.238,-0.674,-0.401,-2.428,0.086,-0.380,-2.525,1.383,0.128,-3.748,2.062,0.112,-4.885,1.450,-0.410,-4.801,0.157,-0.916,-3.580,-0.522,-0.900
|
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
|
pretrain
|
rdkit
|
train
|
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