conf_id
int64 0
9
| coords
stringlengths 17
1.46k
| smiles
stringlengths 1
240
| key
stringclasses 1
value | origin
stringclasses 1
value | subset
stringclasses 1
value |
|---|---|---|---|---|---|
0 |
-1.552,-0.481,1.216,-0.730,-0.243,-0.023,-1.238,0.871,-0.902,-0.067,-1.423,-0.682,0.712,-0.469,0.091,1.807,0.378,-0.414,2.658,0.771,0.568,1.945,0.691,-1.586
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
1 |
-1.552,-0.481,1.216,-0.730,-0.243,-0.023,-1.238,0.871,-0.902,-0.067,-1.423,-0.682,0.712,-0.469,0.091,1.807,0.378,-0.414,2.658,0.771,0.568,1.945,0.691,-1.586
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
2 |
-1.603,-1.172,-0.585,-0.764,-0.063,-0.008,-1.044,1.297,-0.594,-0.365,-0.146,1.441,0.602,-0.411,0.387,1.841,0.343,0.129,2.766,-0.388,-0.545,2.028,1.496,0.484
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
3 |
-1.495,-0.652,1.244,-0.738,-0.216,0.017,-1.246,1.058,-0.607,-0.171,-1.275,-0.890,0.696,-0.508,-0.008,1.796,0.380,-0.422,2.722,0.554,0.557,1.879,0.901,-1.522
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
4 |
-1.323,-0.754,-0.850,-0.651,-0.178,0.369,-1.505,0.784,1.153,0.327,-1.043,1.119,0.787,0.095,0.338,1.695,0.049,-0.821,2.337,1.228,-1.028,1.863,-0.937,-1.520
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
5 |
-1.127,0.854,1.020,-0.757,-0.056,-0.122,-1.544,-1.339,-0.173,-0.324,0.571,-1.420,0.635,-0.120,-0.571,1.823,0.472,0.068,2.773,-0.452,0.360,1.950,1.663,0.305
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
6 |
-1.298,1.578,0.323,-0.728,0.217,0.022,-1.318,-0.899,0.844,-0.306,-0.087,-1.391,0.685,0.164,-0.356,1.716,-0.777,0.114,2.777,-0.149,0.683,1.637,-1.990,0.002
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
7 |
-1.879,-0.223,0.792,-0.740,-0.097,-0.185,-0.803,1.130,-1.058,-0.152,-1.355,-0.768,0.562,-0.603,0.253,1.881,0.036,0.105,2.510,0.215,1.295,2.365,0.366,-0.965
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
8 |
-1.331,-1.070,0.355,-0.693,0.284,0.177,-1.491,1.240,-0.670,0.123,0.841,1.314,0.765,0.387,0.090,1.747,-0.705,-0.029,2.531,-0.584,-1.131,1.856,-1.617,0.774
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
9 |
-1.573,0.196,1.302,-0.750,-0.146,0.088,-1.159,0.582,-1.165,-0.218,-1.549,-0.045,0.664,-0.449,0.317,1.829,0.024,-0.450,2.730,0.683,0.323,1.980,-0.156,-1.648
|
CC1(C)C[C]1C(N)=O
|
pretrain
|
rdkit
|
train
|
0 |
-3.416,1.066,0.741,-2.628,0.585,-0.057,-3.034,0.202,-1.286,-1.222,0.342,0.120,-0.450,0.603,1.242,0.872,0.187,0.921,2.446,0.117,1.643,3.055,-0.569,0.208,4.902,-1.050,0.017,2.139,-0.753,-0.799,0.867,-0.301,-0.353,-0.408,-0.209,-0.846
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
1 |
-3.416,1.066,0.741,-2.628,0.585,-0.057,-3.034,0.202,-1.286,-1.222,0.342,0.120,-0.450,0.603,1.242,0.872,0.187,0.921,2.446,0.117,1.643,3.055,-0.569,0.208,4.902,-1.050,0.017,2.139,-0.753,-0.799,0.867,-0.301,-0.353,-0.408,-0.209,-0.846
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
2 |
-3.109,-1.105,1.332,-2.727,-0.308,0.488,-3.584,0.421,-0.260,-1.333,-0.047,0.188,-0.710,0.803,-0.716,0.692,0.615,-0.544,2.189,1.203,-1.190,3.032,0.173,-0.126,4.948,0.102,-0.088,2.249,-0.598,0.698,0.882,-0.317,0.430,-0.346,-0.724,0.880
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
3 |
-3.535,-0.461,-0.866,-2.687,0.067,-0.166,-3.035,0.925,0.816,-1.259,-0.095,-0.227,-0.531,-0.890,-1.099,0.838,-0.706,-0.757,2.406,-1.248,-1.255,3.107,-0.277,-0.044,5.005,-0.198,0.223,2.225,0.443,0.726,0.902,0.172,0.285,-0.375,0.547,0.612
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
4 |
-3.157,1.124,0.873,-2.644,0.168,0.313,-3.392,-0.843,-0.169,-1.242,-0.045,0.080,-0.591,-1.099,-0.543,0.798,-0.795,-0.496,2.315,-1.472,-0.989,3.113,-0.121,-0.327,5.022,0.062,-0.389,2.302,0.825,0.251,0.949,0.403,0.138,-0.292,0.866,0.492
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
5 |
-3.467,1.011,-0.962,-2.774,0.383,-0.178,-3.300,-0.359,0.825,-1.328,0.343,-0.174,-0.471,1.349,-0.596,0.849,0.852,-0.419,2.491,1.362,-0.631,3.018,-0.159,-0.074,4.879,-0.602,0.064,2.023,-1.044,0.266,0.762,-0.422,0.057,-0.565,-0.749,0.185
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
6 |
-3.516,0.897,0.895,-2.781,0.080,0.365,-3.252,-1.031,-0.250,-1.337,0.145,0.322,-0.506,0.729,1.268,0.823,0.562,0.794,2.450,0.917,1.271,3.010,0.210,-0.173,4.878,0.115,-0.600,2.038,-0.285,-1.009,0.766,-0.068,-0.414,-0.551,-0.302,-0.720
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
7 |
-2.981,-1.502,-1.108,-2.684,-0.540,-0.416,-3.615,0.261,0.147,-1.323,-0.142,-0.117,-0.792,0.898,0.634,0.625,0.768,0.557,2.054,1.557,1.138,3.002,0.402,0.321,4.919,0.443,0.372,2.304,-0.557,-0.373,0.913,-0.316,-0.216,-0.268,-0.874,-0.629
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
8 |
-3.531,-0.361,0.929,-2.683,0.118,0.195,-3.030,0.934,-0.824,-1.258,-0.063,0.246,-0.531,-0.827,1.147,0.836,-0.682,0.781,2.402,-1.225,1.285,3.103,-0.325,0.020,4.998,-0.289,-0.272,2.223,0.371,-0.773,0.901,0.143,-0.304,-0.374,0.523,-0.634
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
9 |
-2.977,1.770,0.143,-2.591,0.620,0.282,-3.457,-0.385,0.515,-1.232,0.153,0.227,-0.723,-1.128,0.375,0.688,-1.016,0.227,2.101,-2.019,0.248,3.060,-0.644,-0.050,4.968,-0.752,-0.210,2.378,0.543,-0.167,0.989,0.294,-0.000,-0.179,1.013,-0.001
|
O=C(O)c1cc2sc(Br)cc2[nH]1
|
pretrain
|
rdkit
|
train
|
0 |
-4.577,2.885,0.065,-5.033,1.510,0.191,-5.588,1.136,1.482,-4.658,0.593,-0.788,-4.119,0.943,-1.842,-5.012,-0.865,-0.547,-4.268,-1.806,-1.502,-4.640,-1.522,-2.860,-2.774,-1.813,-1.296,-1.759,-1.730,-2.284,-0.573,-1.777,-1.590,-0.923,-1.894,-0.278,-2.249,-1.920,-0.062,0.014,-1.886,0.826,1.455,-2.020,0.319,1.757,-1.290,-0.934,1.710,0.171,-0.781,2.879,0.781,-0.048,4.058,0.195,0.218,5.161,0.844,0.940,5.495,2.190,0.743,6.571,2.763,1.427,7.329,1.993,2.306,7.017,0.649,2.498,5.942,0.076,1.813,0.853,-1.748,-2.007
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
1 |
-4.577,2.885,0.065,-5.033,1.510,0.191,-5.588,1.136,1.482,-4.658,0.593,-0.788,-4.119,0.943,-1.842,-5.012,-0.865,-0.547,-4.268,-1.806,-1.502,-4.640,-1.522,-2.860,-2.774,-1.813,-1.296,-1.759,-1.730,-2.284,-0.573,-1.777,-1.590,-0.923,-1.894,-0.278,-2.249,-1.920,-0.062,0.014,-1.886,0.826,1.455,-2.020,0.319,1.757,-1.290,-0.934,1.710,0.171,-0.781,2.879,0.781,-0.048,4.058,0.195,0.218,5.161,0.844,0.940,5.495,2.190,0.743,6.571,2.763,1.427,7.329,1.993,2.306,7.017,0.649,2.498,5.942,0.076,1.813,0.853,-1.748,-2.007
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
2 |
-6.889,-1.128,-0.414,-6.274,-0.540,-1.594,-7.138,-0.388,-2.754,-5.066,0.160,-1.577,-4.641,0.740,-2.577,-4.263,0.103,-0.288,-3.108,1.108,-0.281,-3.568,2.310,0.371,-1.907,0.553,0.445,-0.888,-0.288,-0.065,-0.030,-0.487,0.993,-0.558,0.219,2.034,-1.699,0.866,1.737,0.078,0.378,3.326,1.240,-0.610,3.479,2.066,-0.791,2.267,2.820,0.423,1.925,3.952,0.113,0.988,4.112,0.697,-0.211,5.217,0.407,-1.135,5.772,-0.873,-1.264,6.801,-1.114,-2.179,7.278,-0.081,-2.983,6.723,1.192,-2.876,5.695,1.433,-1.962,1.226,-1.270,1.151
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
3 |
5.330,-1.148,1.182,6.420,-0.768,0.293,7.759,-1.027,0.799,6.280,-0.527,-1.071,7.253,-0.490,-1.828,4.889,-0.307,-1.628,4.356,1.066,-1.224,4.758,2.036,-2.202,2.857,1.052,-1.091,1.894,0.962,-2.130,0.675,0.992,-1.493,0.960,1.093,-0.164,2.275,1.142,0.115,-0.036,1.105,0.887,-1.426,1.383,0.306,-1.668,0.574,-0.908,-3.049,0.710,-1.390,-4.025,0.026,-0.477,-5.099,0.630,0.059,-6.057,-0.026,0.961,-6.416,-1.373,0.827,-7.354,-1.950,1.689,-7.949,-1.183,2.687,-7.613,0.162,2.822,-6.676,0.738,1.960,-0.730,0.968,-1.978
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
4 |
-7.406,2.883,0.769,-6.156,2.414,0.191,-5.693,3.126,-0.990,-5.678,1.162,0.584,-6.177,0.547,1.527,-4.461,0.634,-0.156,-4.193,-0.842,0.149,-4.856,-1.632,-0.858,-2.713,-1.135,0.144,-1.799,-1.045,1.221,-0.588,-1.432,0.693,-0.836,-1.731,-0.615,-2.117,-1.552,-0.987,0.151,-2.252,-1.539,1.566,-2.048,-0.989,1.633,-2.411,0.436,3.002,-2.524,0.941,3.841,-1.280,0.838,4.953,-1.191,0.089,5.789,0.014,-0.005,7.178,-0.133,-0.121,8.004,0.987,-0.241,7.450,2.265,-0.258,6.069,2.423,-0.160,5.242,1.303,-0.039,0.784,-1.539,1.261
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
5 |
-5.875,-1.474,-1.220,-6.674,-1.192,-0.037,-8.096,-1.473,-0.159,-6.152,-1.094,1.254,-6.866,-1.206,2.253,-4.667,-0.848,1.415,-4.307,0.592,1.050,-4.557,1.443,2.179,-2.862,0.700,0.641,-2.320,0.777,-0.666,-0.958,0.870,-0.480,-0.769,0.847,0.871,-1.905,0.756,1.583,0.526,0.872,1.518,1.614,1.299,0.528,1.459,0.608,-0.771,2.582,0.892,-1.675,3.830,0.185,-1.234,4.993,0.804,-0.973,6.218,0.118,-0.536,6.190,-0.998,0.312,7.379,-1.600,0.735,8.607,-1.086,0.325,8.648,0.032,-0.506,7.460,0.634,-0.929,0.192,1.009,-1.412
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
6 |
-7.193,1.131,0.926,-6.373,1.496,-0.219,-6.690,2.775,-0.840,-5.556,0.521,-0.788,-5.477,-0.615,-0.317,-4.772,0.919,-2.023,-3.837,-0.187,-2.511,-3.520,0.104,-3.889,-2.572,-0.272,-1.696,-2.322,-1.032,-0.527,-1.016,-0.756,-0.194,-0.567,0.103,-1.152,-1.487,0.425,-2.080,0.786,0.615,-1.221,1.505,0.404,0.116,1.288,-0.968,0.623,2.096,-1.249,1.817,3.555,-1.366,1.483,4.524,-0.665,2.094,5.954,-0.761,1.764,6.757,0.379,1.905,8.125,0.327,1.624,8.707,-0.869,1.210,7.923,-2.013,1.082,6.555,-1.961,1.362,-0.141,-1.181,0.930
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
7 |
8.399,-0.298,0.099,6.951,-0.387,-0.003,6.262,-0.816,1.205,6.411,-0.500,-1.285,7.120,-0.472,-2.293,4.912,-0.666,-1.423,4.187,0.650,-1.142,4.202,1.459,-2.328,2.766,0.402,-0.711,2.229,0.402,0.600,0.890,0.128,0.436,0.702,0.004,-0.909,1.824,0.151,-1.636,-0.581,-0.221,-1.540,-1.609,-0.695,-0.507,-1.546,0.122,0.724,-2.624,-0.216,1.663,-3.961,0.250,1.165,-5.035,-0.548,1.043,-6.347,-0.107,0.549,-7.142,-1.016,-0.163,-8.407,-0.648,-0.627,-8.898,0.631,-0.374,-8.125,1.540,0.347,-6.859,1.171,0.810,-0.239,-0.051,1.388
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
8 |
3.910,-2.032,-1.823,4.523,-1.724,-0.541,5.780,-0.993,-0.607,3.810,-1.983,0.618,2.744,-2.610,0.601,4.344,-1.507,1.957,4.084,-0.033,2.251,5.127,0.776,1.680,2.723,0.477,1.861,1.449,-0.042,2.199,0.548,0.806,1.597,1.299,1.756,0.969,2.627,1.595,1.116,0.753,2.892,0.254,-0.739,2.686,-0.032,-1.433,2.155,1.152,-2.893,2.201,1.056,-3.506,1.387,-0.049,-4.327,0.344,0.159,-4.930,-0.446,-0.921,-5.476,0.152,-2.064,-6.072,-0.629,-3.058,-6.133,-2.014,-2.916,-5.604,-2.619,-1.777,-5.011,-1.837,-0.782,-0.937,0.815,1.506
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
9 |
-5.239,-0.730,1.802,-6.390,-0.227,1.062,-7.688,-0.648,1.564,-6.353,0.809,0.133,-7.382,1.355,-0.272,-5.007,1.271,-0.386,-4.411,0.237,-1.340,-4.856,0.514,-2.677,-2.908,0.241,-1.279,-2.021,1.230,-1.779,-0.761,0.766,-1.481,-0.951,-0.424,-0.844,-2.242,-0.779,-0.715,0.114,-1.241,-0.302,1.467,-0.808,-0.876,1.607,0.664,-0.854,2.955,1.092,-1.252,3.974,0.761,-0.201,5.095,0.059,-0.438,6.095,-0.282,0.583,6.805,-1.485,0.458,7.784,-1.836,1.391,8.073,-0.983,2.454,7.387,0.222,2.581,6.407,0.574,1.648,0.607,1.286,-1.745
|
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
|
pretrain
|
rdkit
|
train
|
0 |
-6.659,1.871,-0.029,-5.999,1.237,-1.120,-4.726,0.791,-0.899,-4.145,0.124,-1.982,-2.840,-0.372,-1.898,-2.091,-0.209,-0.733,-0.789,-0.731,-0.697,0.241,0.035,-0.550,0.216,1.376,-0.473,1.617,-0.468,-0.525,1.971,-1.479,-1.427,3.282,-1.943,-1.452,3.657,-3.026,-2.425,4.268,-1.484,-0.648,3.871,-0.526,0.214,2.602,0.022,0.350,2.732,0.938,1.435,1.688,1.768,2.087,3.990,0.997,1.902,4.655,0.104,1.140,6.062,-0.119,1.359,-2.700,0.428,0.362,-2.007,0.651,1.527,-2.023,-0.523,2.340,-3.995,0.950,0.275
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
1 |
-6.659,1.871,-0.029,-5.999,1.237,-1.120,-4.726,0.791,-0.899,-4.145,0.124,-1.982,-2.840,-0.372,-1.898,-2.091,-0.209,-0.733,-0.789,-0.731,-0.697,0.241,0.035,-0.550,0.216,1.376,-0.473,1.617,-0.468,-0.525,1.971,-1.479,-1.427,3.282,-1.943,-1.452,3.657,-3.026,-2.425,4.268,-1.484,-0.648,3.871,-0.526,0.214,2.602,0.022,0.350,2.732,0.938,1.435,1.688,1.768,2.087,3.990,0.997,1.902,4.655,0.104,1.140,6.062,-0.119,1.359,-2.700,0.428,0.362,-2.007,0.651,1.527,-2.023,-0.523,2.340,-3.995,0.950,0.275
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
2 |
6.834,0.150,-0.638,5.828,0.252,-1.638,4.538,0.409,-1.211,3.600,0.540,-2.237,2.243,0.691,-1.945,1.801,0.711,-0.621,0.429,0.897,-0.384,-0.308,-0.057,0.081,0.130,-1.280,0.425,-1.740,0.099,0.353,-2.179,1.322,0.877,-3.527,1.498,1.170,-3.989,2.809,1.739,-4.474,0.552,0.982,-4.007,-0.600,0.458,-2.695,-0.905,0.114,-2.777,-2.219,-0.438,-1.704,-3.054,-1.033,-4.028,-2.705,-0.404,-4.746,-1.707,0.151,-6.165,-1.876,0.339,2.751,0.612,0.413,2.275,0.599,1.703,3.036,1.395,2.608,4.110,0.439,0.117
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
3 |
6.898,-0.087,-0.377,6.051,1.037,-0.175,4.710,0.792,-0.075,3.921,1.930,0.113,2.530,1.827,0.215,1.899,0.586,0.126,0.501,0.545,0.260,-0.276,0.123,-0.678,0.152,-0.351,-1.867,-1.753,0.113,-0.607,-2.502,0.040,-1.797,-3.892,0.049,-1.753,-4.670,-0.022,-3.036,-4.606,0.138,-0.615,-3.858,0.210,0.504,-2.468,0.202,0.607,-2.237,0.276,2.018,-0.960,0.278,2.776,-3.380,0.336,2.720,-4.339,0.305,1.778,-5.724,0.346,2.174,2.706,-0.555,-0.022,2.128,-1.794,-0.158,2.074,-2.442,1.114,4.097,-0.458,-0.148
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
4 |
6.785,1.046,-1.142,6.071,0.205,-0.244,4.722,0.088,-0.445,3.983,0.738,-1.431,2.604,0.531,-1.517,1.946,-0.318,-0.622,0.563,-0.503,-0.792,-0.289,-0.041,0.062,0.022,0.615,1.193,-1.736,-0.229,-0.071,-2.194,-1.457,-0.568,-3.561,-1.683,-0.685,-4.043,-3.006,-1.209,-4.510,-0.781,-0.350,-4.022,0.391,0.103,-2.688,0.750,0.265,-2.744,2.100,0.720,-1.630,3.037,1.014,-4.006,2.534,0.864,-4.755,1.477,0.491,-6.191,1.586,0.510,2.695,-0.992,0.363,1.984,-1.799,1.216,2.729,-2.701,2.024,4.075,-0.773,0.448
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
5 |
-6.825,1.264,0.564,-6.019,0.247,-0.018,-4.667,0.348,0.162,-4.006,1.376,0.830,-2.612,1.358,0.932,-1.862,0.325,0.364,-0.469,0.355,0.542,0.340,0.535,-0.447,-0.035,0.721,-1.728,1.803,0.588,-0.320,2.539,1.457,-1.141,3.920,1.539,-0.996,4.697,2.474,-1.879,4.630,0.828,-0.095,3.884,0.003,0.668,2.506,-0.181,0.625,2.261,-1.185,1.611,0.982,-1.835,1.994,3.388,-1.570,2.233,4.349,-0.830,1.646,5.718,-0.990,2.067,-2.531,-0.728,-0.292,-1.736,-1.705,-0.837,-2.365,-2.944,-1.143,-3.926,-0.699,-0.398
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
6 |
6.764,-0.346,1.619,6.064,0.019,0.435,4.711,0.191,0.542,3.954,0.013,1.698,2.572,0.217,1.662,1.929,0.591,0.479,0.542,0.810,0.529,-0.288,0.015,-0.060,0.052,-1.057,-0.797,-1.739,0.220,-0.046,-2.215,1.536,-0.132,-3.586,1.769,-0.146,-4.088,3.181,-0.247,-4.522,0.797,-0.080,-4.016,-0.450,0.021,-2.677,-0.823,0.052,-2.714,-2.239,0.217,-1.589,-3.195,0.372,-3.971,-2.712,0.250,-4.734,-1.608,0.121,-6.169,-1.737,0.125,2.696,0.790,-0.687,1.999,1.145,-1.815,2.757,1.625,-2.918,4.079,0.577,-0.646
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
7 |
6.908,0.018,-0.930,5.961,-1.042,-0.891,4.668,-0.710,-0.599,4.185,0.579,-0.368,2.827,0.783,-0.091,1.935,-0.289,-0.040,0.582,-0.030,0.231,-0.318,-0.155,-0.686,-0.068,-0.509,-1.963,-1.760,0.063,-0.480,-2.683,-0.661,-1.254,-4.047,-0.492,-1.048,-5.020,-1.282,-1.876,-4.573,0.334,-0.120,-3.656,1.009,0.601,-2.269,0.944,0.494,-1.808,1.881,1.468,-0.422,2.291,1.803,-2.820,2.459,2.135,-3.921,1.905,1.596,-5.221,2.302,2.074,2.439,-1.585,-0.235,1.622,-2.688,-0.232,1.268,-3.039,1.107,3.786,-1.790,-0.539
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
8 |
6.802,0.614,1.112,6.089,-0.614,1.200,4.784,-0.602,0.791,4.135,-1.837,0.878,2.793,-1.966,0.508,2.075,-0.863,0.046,0.727,-1.043,-0.302,-0.219,-0.489,0.382,-0.050,0.248,1.493,-1.640,-0.659,0.066,-2.078,-1.921,-0.356,-3.425,-2.116,-0.646,-3.891,-3.475,-1.084,-4.369,-1.154,-0.549,-3.895,0.048,-0.160,-2.582,0.381,0.151,-2.636,1.777,0.439,-1.529,2.705,0.782,-3.884,2.264,0.349,-4.623,1.193,-0.002,-6.042,1.345,-0.204,2.747,0.366,-0.076,2.101,1.507,-0.487,1.890,1.479,-1.901,4.082,0.505,0.318
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
9 |
6.574,-0.134,-2.321,5.777,-1.197,-1.814,4.525,-0.874,-1.371,3.742,-1.965,-0.987,2.434,-1.781,-0.528,1.887,-0.501,-0.442,0.567,-0.358,0.016,-0.379,0.015,-0.780,-0.220,0.270,-2.095,-1.779,0.226,-0.378,-2.547,1.196,-1.044,-3.860,1.432,-0.650,-4.667,2.477,-1.368,-4.472,0.784,0.362,-3.702,-0.138,0.974,-2.384,-0.478,0.682,-2.085,-1.519,1.613,-0.844,-2.317,1.772,-3.122,-1.787,2.425,-4.079,-0.933,2.018,-5.365,-0.949,2.669,2.699,0.594,-0.784,2.223,1.883,-0.745,2.195,2.356,0.605,3.998,0.412,-1.272
|
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
|
pretrain
|
rdkit
|
train
|
0 |
-2.774,-3.424,-1.050,-3.074,-2.301,-0.231,-2.019,-1.708,0.411,-0.754,-2.275,0.580,0.248,-1.585,1.284,1.573,-2.181,1.486,2.476,-2.434,0.529,2.358,-2.120,-1.158,3.956,-2.766,-1.478,4.446,-2.808,-2.593,4.536,-3.177,-0.309,5.839,-3.819,-0.301,7.042,-2.890,-0.087,8.173,-3.371,-0.078,6.732,-1.553,0.083,7.622,-0.482,0.313,9.006,-0.621,0.416,9.812,0.493,0.661,9.243,1.759,0.799,7.862,1.920,0.681,7.065,3.509,0.865,8.106,4.536,-0.208,7.059,0.795,0.451,3.796,-3.044,0.841,4.158,-3.360,1.963,-0.027,-0.330,1.842,-1.288,0.244,1.686,-2.261,-0.443,0.963,-3.529,0.136,0.852,-3.735,0.746,-0.382,-2.885,0.931,-1.245,-5.200,1.170,-0.507,-5.420,1.937,-1.835,-6.892,2.357,-1.982,-7.779,1.101,-1.967,-7.588,0.338,-0.646,-7.967,1.256,0.528,-7.083,2.516,0.525,-7.277,3.266,-0.803,-5.608,2.098,0.662,-6.113,-0.077,-0.509
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
1 |
-2.774,-3.424,-1.050,-3.074,-2.301,-0.231,-2.019,-1.708,0.411,-0.754,-2.275,0.580,0.248,-1.585,1.284,1.573,-2.181,1.486,2.476,-2.434,0.529,2.358,-2.120,-1.158,3.956,-2.766,-1.478,4.446,-2.808,-2.593,4.536,-3.177,-0.309,5.839,-3.819,-0.301,7.042,-2.890,-0.087,8.173,-3.371,-0.078,6.732,-1.553,0.083,7.622,-0.482,0.313,9.006,-0.621,0.416,9.812,0.493,0.661,9.243,1.759,0.799,7.862,1.920,0.681,7.065,3.509,0.865,8.106,4.536,-0.208,7.059,0.795,0.451,3.796,-3.044,0.841,4.158,-3.360,1.963,-0.027,-0.330,1.842,-1.288,0.244,1.686,-2.261,-0.443,0.963,-3.529,0.136,0.852,-3.735,0.746,-0.382,-2.885,0.931,-1.245,-5.200,1.170,-0.507,-5.420,1.937,-1.835,-6.892,2.357,-1.982,-7.779,1.101,-1.967,-7.588,0.338,-0.646,-7.967,1.256,0.528,-7.083,2.516,0.525,-7.277,3.266,-0.803,-5.608,2.098,0.662,-6.113,-0.077,-0.509
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
2 |
-1.621,-1.745,1.659,-2.513,-0.656,1.450,-2.023,0.407,0.740,-0.671,0.663,0.498,-0.279,1.798,-0.233,1.137,2.096,-0.482,2.008,1.328,-1.151,1.732,-0.193,-1.908,3.399,-0.325,-2.437,3.830,-1.286,-3.056,4.094,0.792,-2.071,5.518,0.894,-2.305,6.278,0.269,-1.128,5.692,-0.256,-0.185,7.653,0.375,-1.285,8.656,-0.082,-0.401,8.398,-0.731,0.806,9.452,-1.140,1.628,10.773,-0.911,1.246,11.050,-0.280,0.033,12.721,0.054,-0.502,13.456,-1.594,-0.327,9.988,0.143,-0.778,3.422,1.746,-1.350,3.895,2.796,-0.938,-1.249,2.700,-0.693,-2.600,2.463,-0.447,-2.971,1.316,0.251,-4.329,1.119,0.516,-4.923,0.215,-0.360,-4.410,-0.255,-1.368,-6.346,-0.091,0.110,-7.024,-1.091,-0.859,-8.456,-1.410,-0.396,-8.405,-2.025,1.012,-7.752,-1.039,1.993,-8.571,0.263,2.024,-8.626,0.888,0.619,-9.274,-0.110,-0.354,-7.195,1.201,0.148,-6.321,-0.725,1.521
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
3 |
-3.349,-3.540,1.074,-3.514,-2.392,0.252,-2.372,-1.757,-0.161,-1.074,-2.256,-0.032,0.022,-1.520,-0.513,1.375,-2.065,-0.363,2.306,-1.604,0.483,2.178,-0.300,1.598,3.824,-0.510,2.160,4.338,0.199,3.012,4.403,-1.571,1.524,5.795,-1.896,1.744,6.674,-1.046,0.818,6.189,-0.279,-0.009,8.027,-1.260,1.044,9.116,-0.648,0.385,10.400,-0.980,0.836,11.529,-0.419,0.240,11.384,0.486,-0.810,10.111,0.839,-1.268,10.005,1.995,-2.630,8.556,2.978,-2.153,8.984,0.255,-0.675,3.655,-2.224,0.577,4.020,-3.185,-0.086,-0.183,-0.287,-1.144,-1.473,0.220,-1.284,-2.548,-0.510,-0.778,-3.834,0.007,-0.955,-4.322,0.634,0.189,-3.686,0.866,1.210,-5.787,1.017,-0.023,-6.333,1.744,1.232,-7.809,2.131,1.038,-7.930,3.062,-0.180,-7.410,2.350,-1.440,-8.236,1.073,-1.677,-8.120,0.133,-0.465,-8.634,0.858,0.789,-6.643,-0.249,-0.261,-5.934,1.966,-1.235
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
4 |
-2.419,3.445,0.612,-2.983,2.141,0.555,-2.204,1.147,0.026,-0.867,1.278,-0.356,-0.156,0.174,-0.857,1.238,0.301,-1.299,2.290,0.634,-0.538,2.324,0.989,1.146,4.060,1.239,1.143,4.694,1.541,2.142,4.553,1.077,-0.122,5.974,1.140,-0.385,6.597,-0.247,-0.183,5.946,-1.190,0.256,7.940,-0.268,-0.535,8.831,-1.361,-0.453,8.478,-2.623,0.028,9.420,-3.654,0.071,10.726,-3.432,-0.360,11.101,-2.173,-0.830,12.776,-1.916,-1.387,13.296,-0.640,-0.208,10.149,-1.146,-0.884,3.663,0.724,-1.105,3.938,0.528,-2.280,-0.794,-1.067,-0.985,-2.128,-1.211,-0.611,-2.821,-0.103,-0.129,-4.153,-0.278,0.256,-5.050,0.213,-0.689,-4.770,0.582,-1.825,-6.468,0.182,-0.119,-6.536,0.931,1.233,-7.967,0.894,1.796,-8.396,-0.571,1.991,-8.359,-1.318,0.647,-9.312,-0.625,-0.341,-8.884,0.838,-0.548,-8.921,1.574,0.801,-7.450,0.870,-1.101,-6.927,-1.280,0.085
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
5 |
-2.383,3.412,0.343,-2.746,2.043,0.465,-1.804,1.110,0.123,-0.507,1.388,-0.319,0.394,0.346,-0.601,1.746,0.605,-1.120,2.683,1.413,-0.604,2.619,2.365,0.824,4.227,3.022,0.564,4.731,3.842,1.312,4.765,2.495,-0.577,6.094,2.867,-1.029,7.135,1.850,-0.554,8.035,2.187,0.210,6.963,0.594,-1.115,7.714,-0.575,-0.870,7.320,-1.732,-1.555,8.005,-2.932,-1.367,9.089,-2.983,-0.492,9.499,-1.839,0.207,10.924,-2.019,1.278,10.825,-0.553,2.343,8.802,-0.639,0.006,4.009,1.575,-1.255,4.388,0.943,-2.233,-0.021,-0.985,-0.459,-1.317,-1.278,-0.039,-2.197,-0.231,0.227,-3.491,-0.557,0.646,-4.435,-0.386,-0.363,-4.192,-0.156,-1.544,-5.843,-0.613,0.190,-6.036,0.031,1.584,-7.463,-0.225,2.103,-8.477,0.388,1.125,-8.315,-0.248,-0.265,-8.549,-1.764,-0.163,-7.536,-2.391,0.811,-7.700,-1.743,2.197,-6.110,-2.131,0.294,-6.887,0.006,-0.774
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
6 |
-2.503,0.733,-3.380,-2.861,0.550,-2.017,-1.876,0.134,-1.161,-0.550,-0.130,-1.513,0.385,-0.521,-0.539,1.772,-0.849,-0.897,2.660,-0.047,-1.500,2.468,1.584,-2.005,4.100,1.670,-2.645,4.545,2.667,-3.188,4.738,0.475,-2.457,6.105,0.268,-2.906,7.106,0.489,-1.768,8.012,1.309,-1.883,6.917,-0.374,-0.698,7.634,-0.417,0.515,7.308,-1.446,1.407,7.963,-1.558,2.633,8.957,-0.644,2.974,9.302,0.384,2.093,10.581,1.534,2.583,11.640,1.487,1.110,8.623,0.504,0.873,4.036,-0.510,-1.812,4.494,-1.603,-1.500,-0.019,-0.665,0.794,-1.340,-0.414,1.159,-2.255,-0.038,0.177,-3.572,0.217,0.570,-4.427,-0.843,0.280,-4.086,-1.958,-0.099,-5.873,-0.437,0.568,-6.089,-0.317,2.093,-7.546,0.070,2.399,-8.487,-1.011,1.840,-8.302,-1.134,0.319,-8.621,0.216,-0.344,-7.680,1.303,0.202,-7.865,1.416,1.725,-6.222,0.914,-0.102,-6.843,-1.513,0.017
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
7 |
-2.812,-2.235,2.648,-3.096,-1.354,1.569,-2.089,-0.516,1.168,-0.776,-0.538,1.644,0.184,0.351,1.129,1.566,0.335,1.622,2.452,-0.652,1.431,2.233,-2.128,0.575,3.889,-2.632,0.854,4.346,-3.685,0.440,4.540,-1.697,1.609,5.950,-1.829,1.904,6.773,-1.194,0.777,6.239,-0.669,-0.197,8.138,-1.291,1.013,9.187,-0.822,0.192,10.492,-0.990,0.671,11.586,-0.556,-0.078,11.382,0.056,-1.314,10.087,0.243,-1.806,9.905,1.021,-3.406,8.447,2.066,-3.130,8.996,-0.214,-1.053,3.840,-0.570,1.959,4.273,0.363,2.620,-0.178,1.277,0.143,-1.484,1.310,-0.340,-2.424,0.425,0.185,-3.715,0.445,-0.353,-4.632,1.107,0.457,-4.367,1.773,1.452,-6.042,0.904,-0.099,-6.389,-0.603,-0.152,-7.808,-0.808,-0.709,-7.887,-0.206,-2.123,-7.572,1.300,-2.078,-8.585,2.001,-1.159,-8.505,1.410,0.258,-8.819,-0.094,0.202,-7.082,1.609,0.808,-6.153,1.504,-1.520
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
8 |
-1.565,2.950,-0.600,-2.393,1.940,-0.038,-1.764,0.902,0.597,-0.414,0.874,0.959,0.127,-0.228,1.646,1.537,-0.166,2.061,2.496,-1.089,1.880,2.408,-2.622,1.108,4.073,-3.018,1.507,4.594,-4.077,1.201,4.646,-1.984,2.190,6.005,-2.066,2.700,7.058,-1.487,1.749,8.143,-2.051,1.612,6.725,-0.249,1.223,7.437,0.497,0.259,6.912,1.749,-0.093,7.541,2.536,-1.060,8.706,2.080,-1.674,9.254,0.840,-1.322,10.740,0.298,-2.154,11.733,-0.242,-0.736,8.602,0.046,-0.370,3.878,-0.862,2.370,4.292,0.200,2.817,-0.706,-1.299,1.993,-2.055,-1.288,1.636,-2.565,-0.197,0.933,-3.936,-0.185,0.653,-4.234,-0.396,-0.690,-3.434,-0.722,-1.561,-5.733,-0.198,-0.917,-6.546,-1.198,-0.062,-8.052,-1.007,-0.300,-8.442,0.433,0.080,-7.661,1.439,-0.785,-7.980,1.184,-2.267,-7.584,-0.250,-2.654,-8.369,-1.245,-1.785,-6.080,-0.440,-2.407,-6.152,1.246,-0.550
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
9 |
-1.688,-1.290,1.874,-2.587,-0.832,0.873,-2.043,-0.174,-0.199,-0.678,-0.024,-0.453,-0.235,0.643,-1.609,1.195,0.825,-1.880,2.095,-0.147,-2.084,1.843,-1.849,-2.101,3.537,-2.181,-2.409,3.988,-3.311,-2.515,4.227,-1.008,-2.531,5.664,-0.998,-2.694,6.335,-0.987,-1.315,5.688,-1.120,-0.280,7.711,-0.827,-1.408,8.643,-0.769,-0.350,8.305,-0.882,0.999,9.294,-0.818,1.984,10.630,-0.633,1.631,10.984,-0.502,0.287,12.681,-0.279,-0.220,13.105,1.202,0.736,9.990,-0.583,-0.696,3.525,0.158,-2.358,3.989,1.288,-2.427,-1.168,1.176,-2.508,-2.533,1.035,-2.266,-2.953,0.377,-1.111,-4.328,0.225,-0.908,-4.831,1.116,0.035,-4.233,2.075,0.510,-6.284,0.761,0.356,-6.782,1.605,1.556,-8.248,1.276,1.881,-9.117,1.579,0.649,-8.649,0.732,-0.546,-8.761,-0.759,-0.184,-7.892,-1.073,1.047,-8.364,-0.216,2.232,-6.425,-0.734,0.728,-7.182,1.068,-0.864
|
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
|
pretrain
|
rdkit
|
train
|
0 |
3.188,2.143,-0.992,4.426,2.894,-0.524,4.874,2.508,0.889,5.409,1.076,0.980,6.015,0.735,2.349,5.051,0.853,3.528,3.866,-0.087,3.414,3.983,-1.244,3.023,2.689,0.469,3.845,1.636,0.405,3.092,0.397,1.007,3.645,-0.745,1.055,2.959,-0.854,0.508,1.590,-1.997,0.611,0.972,-2.007,0.068,-0.296,-3.102,0.084,-1.071,-4.266,0.672,-0.605,-3.133,-0.453,-2.344,-4.374,-0.456,-3.120,-5.240,-1.665,-2.833,-6.291,-1.589,-1.907,-7.081,-2.708,-1.636,-6.829,-3.915,-2.285,-5.785,-4.005,-3.204,-4.994,-2.887,-3.476,-2.010,-1.042,-2.911,-1.964,-1.524,-4.042,-0.885,-1.064,-2.126,-0.784,-0.564,-0.864,0.355,-0.666,-0.260,0.385,-0.133,1.012,1.515,-0.174,1.730
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
1 |
3.188,2.143,-0.992,4.426,2.894,-0.524,4.874,2.508,0.889,5.409,1.076,0.980,6.015,0.735,2.349,5.051,0.853,3.528,3.866,-0.087,3.414,3.983,-1.244,3.023,2.689,0.469,3.845,1.636,0.405,3.092,0.397,1.007,3.645,-0.745,1.055,2.959,-0.854,0.508,1.590,-1.997,0.611,0.972,-2.007,0.068,-0.296,-3.102,0.084,-1.071,-4.266,0.672,-0.605,-3.133,-0.453,-2.344,-4.374,-0.456,-3.120,-5.240,-1.665,-2.833,-6.291,-1.589,-1.907,-7.081,-2.708,-1.636,-6.829,-3.915,-2.285,-5.785,-4.005,-3.204,-4.994,-2.887,-3.476,-2.010,-1.042,-2.911,-1.964,-1.524,-4.042,-0.885,-1.064,-2.126,-0.784,-0.564,-0.864,0.355,-0.666,-0.260,0.385,-0.133,1.012,1.515,-0.174,1.730
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
2 |
9.768,0.005,0.627,8.961,-1.030,-0.141,7.911,-0.418,-1.071,6.801,0.327,-0.325,5.720,0.819,-1.294,4.608,1.590,-0.584,3.676,0.709,0.231,3.677,-0.515,0.151,2.858,1.432,1.064,1.596,1.152,1.147,0.813,1.957,2.116,-0.497,1.785,2.302,-1.264,0.776,1.544,-2.540,0.664,1.778,-3.175,-0.297,1.020,-4.490,-0.542,1.131,-5.248,0.175,2.039,-5.145,-1.500,0.380,-6.591,-1.683,0.505,-7.378,-0.776,-0.417,-7.603,-1.138,-1.753,-8.318,-0.296,-2.607,-8.813,0.919,-2.136,-8.592,1.293,-0.812,-7.877,0.452,0.042,-4.467,-2.289,-0.540,-4.983,-3.169,-1.226,-3.122,-2.044,-0.662,-2.415,-1.113,0.034,-1.149,-1.009,-0.206,-0.494,-0.053,0.543,0.821,0.141,0.382
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
3 |
-7.489,3.571,0.798,-7.005,2.324,0.072,-5.697,1.804,0.669,-5.106,0.617,-0.097,-5.972,-0.645,-0.022,-5.316,-1.838,-0.717,-4.108,-2.375,0.030,-3.986,-2.274,1.246,-3.228,-3.044,-0.783,-1.956,-2.819,-0.685,-1.079,-3.626,-1.568,0.248,-3.492,-1.580,0.939,-2.518,-0.710,2.238,-2.443,-0.777,2.796,-1.504,0.065,4.120,-1.294,0.122,4.971,-2.044,-0.671,4.699,-0.357,0.957,6.145,-0.135,0.938,6.567,0.882,-0.102,6.510,2.255,0.178,6.888,3.193,-0.784,7.324,2.770,-2.038,7.381,1.409,-2.331,7.003,0.470,-1.369,3.932,0.428,1.810,4.384,1.266,2.588,2.577,0.221,1.756,1.939,-0.675,0.955,0.649,-0.742,1.027,0.070,-1.677,0.194,-1.259,-1.838,0.187
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
4 |
9.062,1.948,-0.500,7.823,1.564,0.294,7.910,0.123,0.801,6.683,-0.302,1.616,5.621,-1.070,0.820,4.968,-0.262,-0.296,3.785,-0.987,-0.915,3.562,-2.178,-0.725,3.050,-0.183,-1.750,1.755,-0.199,-1.698,1.053,0.666,-2.678,-0.277,0.759,-2.732,-1.147,0.004,-1.807,-2.437,0.146,-1.917,-3.169,-0.590,-1.009,-4.510,-0.558,-0.980,-5.200,0.223,-1.891,-5.262,-1.287,-0.079,-6.720,-1.170,-0.059,-7.204,-0.035,0.820,-7.348,-0.214,2.204,-7.783,0.835,3.015,-8.075,2.077,2.454,-7.932,2.270,1.081,-7.497,1.221,0.269,-4.664,-2.120,0.859,-5.273,-2.807,1.678,-3.293,-2.158,0.837,-2.490,-1.462,-0.012,-1.210,-1.609,0.104,-0.458,-0.881,-0.794,0.878,-0.956,-0.769
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
5 |
6.546,1.682,0.931,5.443,0.692,1.268,5.195,-0.347,0.169,6.345,-1.342,0.011,6.150,-2.362,-1.120,4.971,-3.312,-0.923,3.642,-2.785,-1.442,3.560,-1.856,-2.237,2.573,-3.516,-0.988,1.481,-2.926,-0.617,0.369,-3.818,-0.202,-0.813,-3.353,0.204,-1.095,-1.904,0.277,-2.276,-1.524,0.675,-2.449,-0.156,0.709,-3.608,0.406,1.085,-4.673,-0.396,1.459,-3.801,1.773,1.135,-5.103,2.329,1.502,-6.021,2.512,0.310,-6.934,1.512,-0.053,-7.774,1.684,-1.155,-7.710,2.855,-1.906,-6.803,3.854,-1.559,-5.960,3.683,-0.460,-2.784,2.663,0.807,-2.881,3.888,0.850,-1.596,2.097,0.420,-1.339,0.762,0.336,-0.161,0.394,-0.051,0.026,-0.972,-0.119,1.199,-1.470,-0.531
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
6 |
-3.605,2.340,-2.593,-4.251,1.947,-1.272,-4.564,0.455,-1.172,-5.651,-0.001,-2.144,-6.134,-1.439,-1.913,-5.069,-2.510,-2.156,-4.195,-2.811,-0.947,-4.537,-2.554,0.202,-3.038,-3.470,-1.282,-1.908,-3.112,-0.758,-0.723,-3.911,-1.157,0.511,-3.626,-0.738,0.784,-2.481,0.157,2.018,-2.243,0.499,2.179,-1.148,1.322,3.387,-0.739,1.741,4.520,-1.436,1.357,3.569,0.361,2.557,4.916,0.806,2.918,5.471,1.823,1.941,5.261,3.194,2.148,5.757,4.136,1.243,6.463,3.718,0.117,6.672,2.359,-0.105,6.179,1.416,0.801,2.492,1.107,3.023,2.583,2.084,3.765,1.252,0.692,2.604,1.001,-0.357,1.776,-0.228,-0.591,1.449,-0.409,-1.669,0.605,-1.636,-1.988,0.175
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
7 |
9.606,0.039,-0.521,8.506,0.248,0.509,7.376,1.156,0.020,6.622,0.667,-1.221,5.997,-0.730,-1.116,5.000,-0.905,0.029,3.741,-0.070,-0.128,3.353,0.343,-1.215,3.104,0.162,1.065,1.819,0.024,1.159,1.224,0.353,2.479,-0.083,0.256,2.723,-1.036,-0.195,1.687,-2.300,-0.258,1.996,-3.115,-0.686,0.968,-4.445,-0.797,1.109,-5.036,-0.483,2.320,-5.277,-1.229,0.095,-6.726,-1.274,0.289,-7.401,0.041,-0.043,-7.738,0.357,-1.368,-8.349,1.574,-1.675,-8.626,2.491,-0.663,-8.292,2.192,0.656,-7.682,0.975,0.965,-4.776,-1.595,-1.149,-5.457,-2.005,-2.087,-3.417,-1.486,-1.301,-2.540,-1.054,-0.355,-1.287,-1.002,-0.667,-0.456,-0.553,0.340,0.860,-0.441,0.125
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
8 |
10.145,0.568,-0.536,8.966,-0.298,-0.954,7.790,-0.146,0.012,6.608,-1.019,-0.414,5.442,-0.987,0.577,4.774,0.383,0.684,3.525,0.347,1.547,3.267,-0.584,2.302,2.772,1.489,1.437,1.483,1.412,1.325,0.756,2.704,1.265,-0.570,2.778,1.137,-1.410,1.566,1.041,-2.698,1.716,0.914,-3.401,0.532,0.825,-4.735,0.503,0.686,-5.448,1.688,0.641,-5.458,-0.672,0.594,-6.906,-0.641,0.385,-7.285,-0.578,-1.080,-7.550,0.652,-1.698,-7.887,0.710,-3.051,-7.959,-0.461,-3.803,-7.693,-1.690,-3.203,-7.356,-1.749,-1.849,-4.836,-1.913,0.654,-5.420,-2.994,0.596,-3.472,-1.892,0.795,-2.696,-0.778,0.881,-1.419,-0.935,1.006,-0.696,0.237,1.095,0.636,0.196,1.228
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
9 |
9.689,-1.387,0.803,8.507,-1.340,-0.152,8.062,0.098,-0.417,6.946,0.208,-1.462,5.644,-0.523,-1.124,4.998,-0.045,0.175,3.633,-0.670,0.403,3.223,-1.624,-0.247,2.956,-0.094,1.449,1.696,0.186,1.336,1.045,0.758,2.540,-0.244,1.102,2.567,-1.116,0.939,1.386,-2.366,1.294,1.486,-3.104,1.104,0.337,-4.410,1.406,0.269,-5.053,1.932,1.375,-5.166,1.229,-0.874,-6.599,1.522,-0.871,-7.437,0.342,-0.423,-7.851,0.226,0.912,-8.613,-0.868,1.327,-8.966,-1.859,0.414,-8.557,-1.759,-0.914,-7.795,-0.665,-1.330,-4.606,0.732,-2.045,-5.216,0.567,-3.100,-3.271,0.421,-1.984,-2.470,0.556,-0.893,-1.230,0.208,-1.004,-0.477,0.370,0.141,0.818,0.031,0.147
|
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
|
pretrain
|
rdkit
|
train
|
0 |
-4.446,0.251,2.725,-3.307,0.039,1.901,-3.523,0.380,0.522,-2.176,0.789,-0.092,-1.711,2.130,0.340,-1.997,3.307,-0.341,-2.804,3.196,-1.611,-1.621,4.413,0.048,-0.864,2.216,1.541,0.645,2.092,1.247,0.958,0.710,0.679,2.355,0.295,0.580,3.195,1.056,-0.234,2.843,2.082,-0.812,4.611,0.644,-0.323,5.482,1.182,0.549,6.889,0.854,0.485,7.335,0.022,-0.464,6.461,-0.531,-1.365,5.102,-0.289,-1.373,4.358,-0.843,-2.175,2.657,-1.097,0.973,1.635,-2.156,0.510,1.334,-2.142,-0.994,-0.021,-2.769,-1.333,-1.083,-2.074,-0.662,-2.363,-2.468,-1.163,-3.512,-2.184,-0.171,-4.557,-3.139,-0.496,-4.197,-0.792,-0.231,-4.484,-0.455,-1.598
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
1 |
-4.446,0.251,2.725,-3.307,0.039,1.901,-3.523,0.380,0.522,-2.176,0.789,-0.092,-1.711,2.130,0.340,-1.997,3.307,-0.341,-2.804,3.196,-1.611,-1.621,4.413,0.048,-0.864,2.216,1.541,0.645,2.092,1.247,0.958,0.710,0.679,2.355,0.295,0.580,3.195,1.056,-0.234,2.843,2.082,-0.812,4.611,0.644,-0.323,5.482,1.182,0.549,6.889,0.854,0.485,7.335,0.022,-0.464,6.461,-0.531,-1.365,5.102,-0.289,-1.373,4.358,-0.843,-2.175,2.657,-1.097,0.973,1.635,-2.156,0.510,1.334,-2.142,-0.994,-0.021,-2.769,-1.333,-1.083,-2.074,-0.662,-2.363,-2.468,-1.163,-3.512,-2.184,-0.171,-4.557,-3.139,-0.496,-4.197,-0.792,-0.231,-4.484,-0.455,-1.598
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
2 |
-5.791,1.307,0.528,-4.546,1.003,1.147,-3.456,0.926,0.196,-2.826,2.330,0.033,-1.797,2.469,-1.014,-2.013,2.295,-2.378,-3.405,1.981,-2.863,-1.099,2.379,-3.201,-0.531,3.102,-0.618,0.482,2.153,0.016,1.068,1.149,-0.982,2.183,0.404,-0.386,3.457,0.959,-0.485,3.679,2.053,-1.003,4.577,0.236,0.152,4.936,0.600,1.397,6.044,-0.044,2.068,6.738,-0.997,1.435,6.399,-1.366,0.160,5.357,-0.813,-0.558,5.100,-1.190,-1.695,1.848,-0.811,0.364,1.831,-2.067,-0.515,1.512,-3.327,0.298,0.024,-3.640,0.465,-0.749,-2.449,0.479,-2.010,-2.606,1.139,-2.976,-1.544,0.594,-3.177,-1.812,-0.805,-2.452,-0.101,0.766,-2.226,0.180,2.156
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
3 |
-4.443,0.621,1.404,-3.210,0.445,0.719,-3.357,0.446,-0.707,-2.075,1.004,-1.388,-1.484,2.203,-0.748,-2.085,3.455,-0.685,-3.415,3.649,-1.375,-1.585,4.406,-0.080,-0.146,2.047,-0.145,-0.193,1.276,1.172,1.169,1.130,1.855,2.228,0.511,1.045,3.512,1.029,1.212,3.799,1.770,2.156,4.571,0.689,0.220,5.824,0.518,0.680,6.934,0.260,-0.211,6.727,0.218,-1.532,5.467,0.409,-2.035,4.352,0.667,-1.260,3.257,0.852,-1.782,1.992,-0.834,0.486,1.943,-1.943,1.554,0.534,-2.507,1.766,0.085,-3.424,0.621,-1.338,-3.380,0.461,-1.725,-2.307,-0.417,-3.245,-2.170,-0.424,-3.791,-3.352,-1.054,-3.775,-0.957,-1.219,-3.471,-1.117,-2.609
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
4 |
-5.258,2.041,1.526,-4.574,0.800,1.359,-3.458,0.908,0.444,-2.201,1.409,1.208,-1.069,1.796,0.358,-1.186,2.977,-0.365,-0.092,3.316,-1.344,-2.135,3.748,-0.209,0.014,0.820,0.196,1.310,1.242,0.882,2.151,0.056,1.367,2.482,-0.971,0.364,3.463,-0.840,-0.621,3.791,-1.761,-1.369,4.178,0.450,-0.719,5.259,0.653,0.059,6.005,1.889,-0.022,5.637,2.830,-0.900,4.552,2.630,-1.717,3.769,1.495,-1.697,2.778,1.389,-2.410,1.858,-2.295,0.509,0.820,-2.602,-0.575,0.028,-3.873,-0.242,-1.159,-4.079,-1.185,-2.074,-2.984,-1.121,-2.941,-3.010,0.017,-2.952,-1.643,0.728,-3.836,-1.732,1.848,-3.301,-0.477,-0.241,-2.370,-0.377,-1.322
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
5 |
-4.390,1.594,1.724,-3.334,0.690,1.378,-3.153,0.598,-0.062,-1.629,0.512,-0.342,-0.856,1.710,0.048,-0.934,2.794,-0.839,-0.206,4.064,-0.467,-1.594,2.748,-1.883,-0.469,1.887,1.453,0.260,0.731,2.160,1.693,0.461,1.656,1.839,-0.623,0.664,2.584,-0.469,-0.507,2.522,-1.218,-1.487,3.653,0.556,-0.483,4.846,0.185,0.015,5.970,1.097,0.010,5.823,2.319,-0.521,4.615,2.708,-1.035,3.492,1.910,-1.062,2.433,2.331,-1.505,1.165,-1.897,0.979,1.709,-3.214,0.415,1.178,-3.729,-0.940,-0.041,-3.043,-1.554,-1.173,-3.094,-0.676,-2.329,-2.507,-1.313,-3.328,-2.018,-0.240,-4.408,-2.980,-0.218,-3.962,-0.637,-0.549,-4.268,-0.543,-1.949
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
6 |
-4.351,1.924,1.461,-3.147,1.622,0.759,-3.374,1.164,-0.585,-2.141,1.471,-1.496,-0.997,2.164,-0.880,-1.011,3.498,-0.482,-2.252,4.313,-0.759,-0.050,4.031,0.079,0.278,1.434,-0.755,0.522,0.891,0.653,1.897,0.232,0.810,2.148,-0.975,-0.003,3.419,-1.314,-0.475,3.737,-2.466,-0.772,4.441,-0.248,-0.594,5.604,-0.416,0.060,6.661,0.565,-0.033,6.497,1.646,-0.805,5.330,1.825,-1.501,4.269,0.943,-1.472,3.250,1.148,-2.123,1.173,-2.072,0.053,1.180,-2.826,1.383,0.264,-4.060,1.402,-1.229,-3.728,1.372,-1.622,-3.399,0.041,-2.897,-2.734,-0.033,-2.684,-1.217,0.093,-2.592,-0.882,1.484,-3.756,-0.351,-0.604,-4.021,-0.758,-1.949
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
7 |
-1.434,0.181,2.289,-1.614,0.070,0.881,-2.635,0.935,0.368,-2.134,1.649,-0.917,-0.849,2.370,-0.760,-0.673,3.506,0.022,-1.895,4.191,0.583,0.441,3.974,0.272,0.337,1.804,-1.417,0.873,0.547,-0.736,2.234,0.142,-1.301,2.714,-1.157,-0.795,3.479,-1.328,0.360,3.799,-2.433,0.798,3.970,-0.117,1.048,5.179,0.365,0.710,5.724,1.530,1.371,5.030,2.121,2.352,3.811,1.622,2.733,3.214,0.516,2.164,2.129,0.102,2.560,2.189,-2.372,-1.428,1.001,-2.970,-0.662,-0.224,-3.150,-1.561,-1.472,-3.486,-0.738,-2.673,-3.129,-1.439,-2.955,-1.717,-1.373,-3.748,-1.391,-0.101,-5.059,-1.983,-0.230,-3.938,0.119,0.162,-4.769,0.691,-0.856
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
8 |
-5.183,1.880,0.930,-4.430,0.669,0.986,-3.437,0.578,-0.065,-2.177,1.420,0.295,-1.500,2.033,-0.858,-2.047,3.194,-1.384,-1.347,3.826,-2.559,-3.067,3.709,-0.917,-0.356,1.313,-1.424,0.960,1.631,-0.710,2.109,0.715,-1.170,2.205,-0.539,-0.400,2.761,-0.573,0.884,2.373,-1.354,1.755,3.830,0.399,1.219,3.701,1.097,2.366,4.711,2.034,2.794,5.806,2.219,2.049,5.971,1.520,0.882,5.066,0.590,0.402,5.287,-0.012,-0.643,1.235,-1.594,-0.726,1.835,-3.008,-0.746,0.828,-4.103,-1.149,-0.326,-4.271,-0.153,-1.277,-3.227,-0.353,-2.224,-3.126,0.716,-2.542,-1.642,0.964,-3.374,-1.540,2.118,-3.163,-0.939,-0.282,-2.396,-1.123,-1.474
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
9 |
-3.855,-2.043,2.143,-4.223,-0.910,1.364,-3.099,-0.297,0.674,-2.585,-1.190,-0.486,-1.312,-1.889,-0.180,-1.302,-3.284,-0.230,0.019,-3.978,0.002,-2.314,-3.955,-0.438,-0.074,-1.085,-0.156,0.481,-0.798,-1.556,1.995,-0.552,-1.583,2.465,0.622,-0.830,3.312,0.578,0.277,3.661,1.588,0.889,3.730,-0.742,0.797,3.202,-1.141,1.965,3.583,-2.406,2.553,4.480,-3.183,1.936,5.034,-2.788,0.745,4.733,-1.601,0.109,5.247,-1.301,-0.963,2.133,1.957,-1.352,1.006,2.604,-0.548,0.656,4.026,-0.999,-0.640,4.520,-0.344,-1.761,4.120,-1.138,-2.829,3.490,-0.396,-2.509,1.993,-0.320,-2.128,1.569,-1.638,-3.626,1.095,0.218,-4.237,1.728,1.358
|
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
|
pretrain
|
rdkit
|
train
|
0 |
4.033,0.938,1.490,3.680,0.061,0.714,2.338,-0.636,0.850,1.311,0.264,1.516,0.194,-0.576,2.069,-0.880,-0.117,1.504,-2.137,-0.597,1.727,-3.252,-0.190,1.055,-4.356,-0.734,1.462,-5.658,-0.420,0.844,-5.746,0.437,-0.259,-6.991,0.716,-0.826,-8.135,0.138,-0.282,-9.371,0.386,-0.801,-8.055,-0.715,0.814,-6.813,-0.999,1.382,-0.702,0.889,0.634,0.618,1.135,0.487,1.128,1.865,-0.344,4.438,-0.491,-0.303,5.711,-0.087,-0.772,6.381,1.098,-0.460,5.841,2.046,0.313,7.645,1.374,-0.994,8.261,0.473,-1.862,7.601,-0.703,-2.203,6.344,-0.967,-1.663,5.727,-2.112,-2.003
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
1 |
4.033,0.938,1.490,3.680,0.061,0.714,2.338,-0.636,0.850,1.311,0.264,1.516,0.194,-0.576,2.069,-0.880,-0.117,1.504,-2.137,-0.597,1.727,-3.252,-0.190,1.055,-4.356,-0.734,1.462,-5.658,-0.420,0.844,-5.746,0.437,-0.259,-6.991,0.716,-0.826,-8.135,0.138,-0.282,-9.371,0.386,-0.801,-8.055,-0.715,0.814,-6.813,-0.999,1.382,-0.702,0.889,0.634,0.618,1.135,0.487,1.128,1.865,-0.344,4.438,-0.491,-0.303,5.711,-0.087,-0.772,6.381,1.098,-0.460,5.841,2.046,0.313,7.645,1.374,-0.994,8.261,0.473,-1.862,7.601,-0.703,-2.203,6.344,-0.967,-1.663,5.727,-2.112,-2.003
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
2 |
-3.824,0.354,1.663,-3.588,0.250,0.466,-2.205,0.436,-0.124,-1.158,0.711,0.942,-0.073,1.570,0.362,1.019,0.895,0.542,2.255,1.317,0.151,3.396,0.576,0.235,4.448,1.162,-0.246,5.771,0.510,-0.265,5.929,-0.810,0.157,7.188,-1.413,0.104,8.273,-0.687,-0.374,9.519,-1.235,-0.448,8.126,0.636,-0.782,6.871,1.239,-0.729,0.883,-0.297,1.141,-0.429,-0.563,1.322,-0.910,-1.632,1.645,-4.514,-0.073,-0.511,-5.917,-0.093,-0.350,-6.626,0.684,0.572,-6.011,1.580,1.354,-8.021,0.632,0.633,-8.735,-0.199,-0.227,-8.048,-0.968,-1.164,-6.655,-0.903,-1.222,-6.012,-1.656,-2.131
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
3 |
-3.136,0.846,-1.401,-2.817,0.309,-0.349,-1.410,0.403,0.211,-0.637,1.553,-0.412,0.831,1.312,-0.255,1.303,2.351,0.364,2.612,2.585,0.720,3.640,1.680,0.727,3.781,0.977,-0.353,4.824,-0.062,-0.477,4.915,-0.783,-1.671,5.894,-1.768,-1.810,6.770,-2.024,-0.759,7.709,-2.995,-0.941,6.685,-1.313,0.434,5.707,-0.326,0.576,0.383,3.280,0.690,-0.852,2.837,0.356,-1.903,3.365,0.673,-3.614,-0.515,0.426,-4.990,-0.800,0.255,-5.899,-0.068,-0.513,-5.557,1.067,-1.133,-7.240,-0.456,-0.606,-7.702,-1.579,0.079,-6.819,-2.306,0.871,-5.485,-1.909,0.955,-4.650,-2.625,1.727
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
4 |
-4.533,-1.141,-1.911,-3.784,-0.949,-0.959,-2.350,-1.437,-1.004,-1.416,-0.315,-1.417,-0.162,-0.877,-2.012,0.803,-0.376,-1.303,2.126,-0.634,-1.503,3.139,-0.117,-0.749,4.322,-0.535,-1.075,5.535,-0.074,-0.373,6.774,-0.594,-0.763,7.935,-0.171,-0.112,7.850,0.767,0.912,9.011,1.152,1.512,6.621,1.290,1.306,5.457,0.865,0.661,0.432,0.437,-0.299,-0.913,0.437,-0.204,-1.591,0.893,0.703,-4.101,-0.259,0.195,-5.391,0.190,0.573,-6.598,-0.363,0.138,-6.636,-1.462,-0.628,-7.826,0.156,0.561,-7.869,1.230,1.448,-6.677,1.771,1.923,-5.460,1.245,1.491,-4.327,1.785,1.968
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
5 |
-3.268,-0.538,1.379,-2.842,-0.444,0.236,-1.378,-0.662,-0.104,-0.620,-1.276,1.061,0.844,-1.012,0.905,1.426,-2.171,0.965,2.774,-2.436,0.891,3.801,-1.535,0.996,3.696,-0.463,0.273,4.713,0.607,0.314,4.539,1.731,-0.500,5.490,2.752,-0.479,6.600,2.645,0.352,7.501,3.668,0.339,6.781,1.531,1.168,5.831,0.506,1.149,0.587,-3.219,1.098,-0.694,-2.785,1.026,-1.676,-3.494,0.894,-3.583,-0.132,-0.890,-4.952,0.225,-0.944,-5.582,0.095,-2.189,-4.875,-0.351,-3.241,-6.929,0.402,-2.374,-7.680,0.869,-1.299,-7.067,1.037,-0.058,-5.714,0.725,0.114,-5.176,1.007,1.307
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
6 |
3.367,0.749,-1.976,3.177,0.608,-0.776,1.835,0.176,-0.213,0.942,-0.420,-1.288,-0.483,-0.364,-0.838,-0.931,-1.580,-0.910,-2.197,-2.011,-0.608,-3.194,-1.189,-0.177,-4.341,-1.752,0.029,-5.510,-0.980,0.493,-6.719,-1.647,0.711,-7.833,-0.930,1.150,-7.731,0.441,1.365,-8.846,1.098,1.793,-6.532,1.114,1.150,-5.415,0.400,0.712,-0.026,-2.494,-1.315,1.185,-1.903,-1.447,2.242,-2.488,-1.604,4.077,0.892,0.235,5.436,1.267,0.106,6.236,1.106,-1.028,5.795,0.485,-2.129,7.571,1.524,-1.034,8.137,2.101,0.102,7.366,2.246,1.251,6.037,1.825,1.243,5.311,1.974,2.364
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
7 |
-1.629,1.169,0.736,-2.140,0.138,1.159,-1.330,-0.868,1.961,-0.627,-1.920,1.118,0.621,-1.388,0.507,0.495,-1.558,-0.774,1.395,-1.215,-1.758,2.501,-0.416,-1.629,3.270,-0.662,-0.614,4.473,0.149,-0.336,4.807,1.243,-1.141,5.950,1.994,-0.858,6.747,1.642,0.228,7.871,2.347,0.541,6.421,0.556,1.034,5.278,-0.195,0.755,-0.659,-2.150,-1.154,-1.431,-2.379,-0.069,-2.563,-2.831,-0.052,-3.444,-0.264,0.932,-4.469,0.522,0.353,-5.538,-0.158,-0.243,-5.549,-1.500,-0.247,-6.597,0.518,-0.849,-6.613,1.910,-0.853,-5.578,2.608,-0.233,-4.522,1.919,0.371,-3.620,2.650,1.038
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
8 |
-3.242,1.197,-0.836,-2.847,0.294,-0.110,-1.403,0.202,0.349,-0.684,1.532,0.196,0.795,1.303,0.174,1.289,2.060,1.106,2.613,2.207,1.450,3.705,1.795,0.732,3.674,0.572,0.301,4.768,0.006,-0.514,4.684,-1.331,-0.916,5.709,-1.886,-1.684,6.802,-1.106,-2.046,7.776,-1.691,-2.799,6.893,0.227,-1.652,5.871,0.785,-0.881,0.375,2.758,1.811,-0.871,2.399,1.419,-1.904,2.686,1.997,-3.583,-0.795,0.320,-4.967,-1.036,0.141,-5.933,-0.096,-0.228,-5.643,1.200,-0.388,-7.275,-0.463,-0.377,-7.680,-1.776,-0.145,-6.739,-2.722,0.248,-5.405,-2.344,0.391,-4.512,-3.274,0.771
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
9 |
-3.906,-1.715,-0.347,-3.616,-0.641,0.168,-2.271,-0.389,0.820,-1.197,-1.299,0.246,-0.064,-1.418,1.225,0.987,-1.034,0.568,2.247,-0.989,1.088,3.347,-0.538,0.422,4.460,-0.646,1.077,5.746,-0.190,0.510,5.802,0.422,-0.747,7.027,0.860,-1.255,8.184,0.674,-0.502,9.400,1.086,-0.961,8.136,0.065,0.748,6.913,-0.370,1.260,0.777,-0.646,-0.702,-0.548,-0.656,-0.963,-1.097,-0.181,-1.942,-4.447,0.464,0.245,-5.820,0.481,-0.092,-6.681,-0.616,0.018,-6.271,-1.778,0.542,-8.034,-0.505,-0.310,-8.555,0.715,-0.742,-7.717,1.825,-0.833,-6.368,1.702,-0.502,-5.580,2.786,-0.591
|
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
|
pretrain
|
rdkit
|
train
|
0 |
7.767,-0.630,2.126,6.532,-0.431,1.299,6.456,-0.945,0.001,5.295,-0.783,-0.763,5.211,-1.361,-2.145,4.187,-0.128,-0.201,4.229,0.387,1.103,3.098,1.079,1.733,3.052,1.494,3.002,1.832,2.111,3.245,1.187,2.048,2.120,1.901,1.432,1.149,1.360,1.301,-0.098,0.175,1.850,-0.033,-0.765,1.909,-1.222,-0.950,3.357,-1.686,-2.042,1.123,-0.975,-1.995,-0.280,-1.020,-3.141,-1.049,-0.781,-4.375,-0.448,-0.486,-5.574,-1.266,-0.235,-5.958,-2.284,-1.125,-7.090,-3.068,-0.884,-7.860,-2.849,0.255,-7.501,-1.845,1.150,-6.369,-1.062,0.906,-4.406,0.952,-0.438,-5.552,1.596,-0.165,-3.268,1.728,-0.675,-0.332,2.550,1.528,5.414,0.220,1.840
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
1 |
7.767,-0.630,2.126,6.532,-0.431,1.299,6.456,-0.945,0.001,5.295,-0.783,-0.763,5.211,-1.361,-2.145,4.187,-0.128,-0.201,4.229,0.387,1.103,3.098,1.079,1.733,3.052,1.494,3.002,1.832,2.111,3.245,1.187,2.048,2.120,1.901,1.432,1.149,1.360,1.301,-0.098,0.175,1.850,-0.033,-0.765,1.909,-1.222,-0.950,3.357,-1.686,-2.042,1.123,-0.975,-1.995,-0.280,-1.020,-3.141,-1.049,-0.781,-4.375,-0.448,-0.486,-5.574,-1.266,-0.235,-5.958,-2.284,-1.125,-7.090,-3.068,-0.884,-7.860,-2.849,0.255,-7.501,-1.845,1.150,-6.369,-1.062,0.906,-4.406,0.952,-0.438,-5.552,1.596,-0.165,-3.268,1.728,-0.675,-0.332,2.550,1.528,5.414,0.220,1.840
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
2 |
-4.947,2.961,-0.180,-5.140,1.538,0.256,-6.362,1.125,0.797,-6.555,-0.203,1.188,-7.872,-0.650,1.749,-5.518,-1.128,0.995,-4.287,-0.748,0.435,-3.245,-1.767,0.262,-3.300,-3.020,0.724,-2.142,-3.698,0.367,-1.433,-2.837,-0.298,-2.048,-1.636,-0.406,-1.435,-0.631,-1.099,-0.299,-1.126,-1.516,0.693,-0.321,-2.334,0.808,-0.885,-3.753,2.006,-0.119,-1.596,3.156,-0.876,-1.856,4.336,-0.664,-1.129,4.410,0.307,-0.116,5.657,0.517,0.640,6.207,1.801,0.796,7.395,1.999,1.506,8.057,0.914,2.074,7.531,-0.367,1.934,6.342,-0.563,1.224,3.253,1.055,0.135,3.246,1.995,1.093,2.073,0.850,-0.582,0.073,-2.820,-1.097,-4.115,0.595,0.071
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
3 |
-4.922,-2.770,1.528,-5.124,-1.688,0.508,-6.312,-1.625,-0.228,-6.522,-0.598,-1.153,-7.778,-0.556,-1.973,-5.519,0.362,-1.345,-4.321,0.336,-0.609,-3.321,1.383,-0.851,-3.424,2.358,-1.758,-2.295,3.164,-1.706,-1.552,2.651,-0.772,-2.118,1.560,-0.204,-1.458,0.912,0.802,-0.341,1.568,0.976,0.692,1.164,2.011,0.783,2.218,3.118,2.009,0.758,1.369,2.092,-0.481,0.714,3.277,-0.891,0.090,4.422,-0.079,0.094,5.664,-0.520,-0.566,6.897,-0.487,0.108,8.073,-0.915,-0.515,8.038,-1.384,-1.826,6.828,-1.424,-2.514,5.653,-0.996,-1.889,4.325,1.155,0.750,5.378,1.987,0.788,3.147,1.574,1.374,-0.042,2.992,-0.057,-4.145,-0.698,0.322
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
4 |
7.651,1.941,-1.744,6.436,1.465,-1.003,6.275,1.750,0.355,5.131,1.329,1.041,4.951,1.663,2.493,4.123,0.643,0.342,4.252,0.353,-1.023,3.227,-0.360,-1.796,3.247,-0.557,-3.117,2.121,-1.274,-3.498,1.464,-1.487,-2.398,2.083,-0.959,-1.316,1.518,-1.112,-0.082,0.417,-1.790,-0.274,-0.516,-2.172,0.858,-0.514,-3.689,1.067,-1.884,-1.525,0.709,-2.023,-0.157,0.992,-3.258,0.489,0.852,-4.399,-0.206,0.421,-5.694,0.482,0.275,-6.215,1.275,1.313,-7.439,1.937,1.174,-8.164,1.819,-0.008,-7.669,1.039,-1.049,-6.445,0.377,-0.907,-4.245,-1.570,0.136,-5.295,-2.298,-0.278,-3.017,-2.222,0.273,0.020,-2.273,-1.945,5.419,0.779,-1.681
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
5 |
-7.140,0.195,-2.599,-5.852,0.364,-1.849,-5.337,1.641,-1.609,-4.154,1.807,-0.881,-3.581,3.177,-0.666,-3.476,0.674,-0.402,-3.979,-0.618,-0.611,-3.312,-1.829,-0.119,-3.670,-3.084,-0.403,-2.810,-3.969,0.235,-1.969,-3.221,0.881,-2.220,-1.901,0.718,-1.432,-0.986,1.354,-0.548,-1.681,2.021,0.560,-1.078,2.861,0.044,0.119,3.664,1.763,-0.718,2.005,2.971,-1.410,2.164,4.085,-1.097,1.374,4.031,-0.086,0.399,5.210,0.232,-0.426,6.465,0.469,0.163,7.587,0.762,-0.618,7.474,0.824,-2.004,6.241,0.595,-2.609,5.121,0.303,-1.826,2.814,0.592,0.249,2.690,1.572,-0.660,1.698,0.288,1.031,-0.625,-3.459,1.906,-5.176,-0.751,-1.335
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
6 |
6.779,-0.147,-3.377,5.678,-0.278,-2.365,5.346,-1.526,-1.834,4.293,-1.654,-0.921,3.966,-2.992,-0.325,3.579,-0.510,-0.529,3.880,0.753,-1.057,3.151,1.975,-0.692,3.380,3.194,-1.189,2.498,4.102,-0.619,1.770,3.404,0.198,2.117,2.095,0.210,1.447,1.233,1.031,0.555,1.957,1.655,-0.446,1.412,2.654,0.206,0.369,3.566,-1.678,0.869,1.951,-2.916,1.508,2.109,-4.059,1.029,1.455,-4.005,-0.101,0.621,-5.215,-0.594,-0.062,-5.592,-1.945,0.010,-6.745,-2.410,-0.631,-7.542,-1.530,-1.357,-7.187,-0.187,-1.445,-6.035,0.276,-0.803,-2.761,-0.728,0.474,-2.634,-1.808,-0.314,-1.616,-0.257,1.120,0.484,3.699,1.280,4.933,0.847,-1.983
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
7 |
-4.487,2.064,-1.761,-4.631,0.647,-1.286,-5.625,-0.178,-1.822,-5.793,-1.485,-1.354,-6.835,-2.383,-1.954,-4.939,-1.965,-0.352,-3.938,-1.157,0.213,-3.088,-1.720,1.269,-3.259,-2.908,1.855,-2.261,-3.110,2.799,-1.522,-2.043,2.747,-1.969,-1.149,1.835,-1.293,0.024,1.659,-0.291,-0.014,2.499,0.756,1.073,2.636,0.130,2.461,2.481,1.903,0.859,1.663,1.707,0.884,0.275,2.777,0.675,-0.605,4.077,0.435,-0.131,5.195,0.217,-1.067,6.396,0.937,-0.948,7.451,0.736,-1.842,7.325,-0.191,-2.873,6.146,-0.918,-3.010,5.091,-0.715,-2.115,4.257,0.416,1.259,5.472,0.187,1.784,3.197,0.621,2.145,-0.120,-1.462,3.527,-3.806,0.156,-0.262
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
8 |
8.004,1.108,-0.751,6.633,0.824,-0.212,6.296,1.183,1.096,5.005,0.959,1.586,4.660,1.314,3.003,4.050,0.350,0.756,4.356,-0.011,-0.564,3.386,-0.633,-1.473,3.566,-0.836,-2.781,2.442,-1.452,-3.314,1.628,-1.603,-2.314,2.142,-1.129,-1.154,1.411,-1.238,-0.005,0.292,-1.820,-0.347,-0.809,-2.127,0.650,-0.976,-3.639,0.824,-2.082,-1.354,0.347,-3.185,-1.920,-0.305,-4.327,-1.155,-0.581,-4.408,0.200,-0.221,-5.615,0.992,-0.519,-6.175,1.002,-1.809,-7.325,1.744,-2.092,-7.937,2.492,-1.090,-7.399,2.499,0.194,-6.249,1.756,0.475,-3.297,0.754,0.427,-3.298,2.045,0.794,-2.154,0.001,0.704,0.076,-2.264,-2.063,5.656,0.245,-1.034
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
9 |
-7.185,2.589,0.160,-5.900,1.816,0.208,-5.488,1.179,1.383,-4.280,0.473,1.424,-3.829,-0.181,2.698,-3.467,0.433,0.280,-3.854,1.064,-0.911,-3.037,1.046,-2.129,-3.230,1.808,-3.209,-2.268,1.511,-4.165,-1.534,0.581,-3.633,-1.951,0.241,-2.391,-1.295,-0.744,-1.709,-0.335,-1.145,-2.501,0.677,-2.216,-2.150,-0.001,-3.392,-1.441,1.824,-1.638,-1.339,3.106,-1.549,-1.900,4.172,-1.005,-1.172,3.996,-0.532,0.139,5.125,0.034,0.897,5.441,-0.427,2.185,6.519,0.103,2.899,7.301,1.108,2.337,7.007,1.582,1.062,5.930,1.049,0.348,2.709,-0.626,0.686,2.466,-0.186,1.931,1.639,-1.164,-0.033,-0.181,-0.352,-4.092,-5.076,1.758,-0.925
|
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
|
pretrain
|
rdkit
|
train
|
0 |
7.087,2.832,-0.111,5.773,2.328,-0.632,4.567,2.911,-0.222,3.349,2.443,-0.718,3.339,1.378,-1.624,1.782,0.747,-2.230,0.841,1.846,-2.179,2.052,0.068,-3.481,1.356,-0.395,-1.035,0.905,0.142,0.273,-0.358,-0.561,0.781,-0.523,-1.773,0.624,-1.303,0.208,1.472,-0.980,1.489,2.103,-1.124,2.710,1.224,-1.937,2.733,0.081,-2.031,3.886,-0.703,-1.324,5.024,-0.339,-1.413,6.130,-1.089,-0.525,5.033,0.795,-0.428,3.882,1.579,-2.557,-0.453,1.901,-2.294,-1.471,3.013,-3.368,-0.995,0.683,-3.247,-0.526,-0.448,-4.332,-1.940,0.977,-5.144,-2.560,-0.054,-6.574,-1.999,-0.088,-7.468,-2.903,-0.936,-6.610,-0.571,-0.634,2.088,-1.630,-1.042,1.648,-2.652,-1.884,2.364,-3.846,-1.975,3.534,-4.018,-1.235,3.997,-2.996,-0.392,5.288,-3.145,0.370,5.246,-2.560,1.600,5.645,-4.440,0.586,6.338,-2.569,-0.280,3.263,-1.800,-0.304,4.536,0.824,-2.082,5.749,1.295,-1.580
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
1 |
7.087,2.832,-0.111,5.773,2.328,-0.632,4.567,2.911,-0.222,3.349,2.443,-0.718,3.339,1.378,-1.624,1.782,0.747,-2.230,0.841,1.846,-2.179,2.052,0.068,-3.481,1.356,-0.395,-1.035,0.905,0.142,0.273,-0.358,-0.561,0.781,-0.523,-1.773,0.624,-1.303,0.208,1.472,-0.980,1.489,2.103,-1.124,2.710,1.224,-1.937,2.733,0.081,-2.031,3.886,-0.703,-1.324,5.024,-0.339,-1.413,6.130,-1.089,-0.525,5.033,0.795,-0.428,3.882,1.579,-2.557,-0.453,1.901,-2.294,-1.471,3.013,-3.368,-0.995,0.683,-3.247,-0.526,-0.448,-4.332,-1.940,0.977,-5.144,-2.560,-0.054,-6.574,-1.999,-0.088,-7.468,-2.903,-0.936,-6.610,-0.571,-0.634,2.088,-1.630,-1.042,1.648,-2.652,-1.884,2.364,-3.846,-1.975,3.534,-4.018,-1.235,3.997,-2.996,-0.392,5.288,-3.145,0.370,5.246,-2.560,1.600,5.645,-4.440,0.586,6.338,-2.569,-0.280,3.263,-1.800,-0.304,4.536,0.824,-2.082,5.749,1.295,-1.580
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
2 |
3.609,-2.765,4.686,3.572,-2.077,3.353,2.964,-2.695,2.251,2.960,-2.071,1.003,3.567,-0.822,0.862,3.535,0.026,-0.709,4.889,0.486,-0.942,2.854,-0.846,-1.644,2.520,1.341,-0.329,1.070,1.045,-0.192,0.337,0.679,-1.485,0.710,1.130,-2.569,-0.780,-0.161,-1.388,-1.303,-0.708,-2.651,-1.308,-2.218,-2.689,-0.093,-2.924,-2.721,-0.089,-4.320,-2.752,-1.296,-5.007,-2.753,-1.294,-6.347,-2.776,-2.509,-4.327,-2.732,-2.517,-2.931,-2.702,-1.506,-0.409,-0.113,-1.119,-1.746,0.521,-3.053,-0.220,-0.113,-3.746,-0.154,-1.123,-3.600,-0.108,1.155,-5.032,0.033,1.355,-5.348,0.824,2.632,-6.843,0.749,2.947,-4.914,2.288,2.503,2.878,2.636,-0.836,2.810,3.720,0.044,3.053,5.016,-0.410,3.349,5.233,-1.755,3.402,4.158,-2.657,3.667,4.409,-4.121,4.126,3.319,-4.794,4.599,5.384,-4.323,2.553,4.825,-4.785,3.152,2.859,-2.187,4.207,-0.208,1.942,4.211,-0.840,3.185
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
3 |
-5.785,4.893,0.502,-5.207,3.627,-0.058,-4.065,3.674,-0.871,-3.537,2.504,-1.420,-4.156,1.281,-1.152,-3.507,-0.226,-1.862,-2.627,0.169,-2.946,-4.643,-1.094,-2.102,-2.554,-0.852,-0.603,-1.167,-0.342,-0.498,-0.252,-1.120,-1.455,-0.570,-2.255,-1.829,0.963,-0.548,-1.861,1.864,-1.413,-2.638,3.007,-1.986,-1.829,4.338,-1.701,-2.168,5.389,-2.227,-1.416,5.111,-3.048,-0.329,6.123,-3.540,0.395,3.803,-3.359,0.014,2.752,-2.834,-0.738,1.484,0.751,-1.355,2.309,1.511,-2.392,2.168,0.550,0.028,1.639,-0.147,0.898,3.346,1.224,0.267,4.008,1.115,1.555,5.436,1.670,1.532,6.350,0.834,0.633,6.002,1.719,2.951,-3.208,-1.316,0.581,-3.241,-0.537,1.742,-3.920,-0.991,2.871,-4.579,-2.220,2.842,-4.564,-3.007,1.682,-5.304,-4.321,1.640,-5.313,-4.958,2.846,-4.777,-5.213,0.757,-6.611,-4.167,1.290,-3.880,-2.537,0.549,-5.322,1.227,-0.382,-5.839,2.399,0.170
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
4 |
-7.415,1.197,1.110,-6.089,1.249,0.406,-5.955,0.709,-0.880,-4.740,0.797,-1.559,-3.649,1.418,-0.944,-2.098,1.548,-1.826,-1.403,2.685,-1.254,-2.414,1.490,-3.238,-1.282,0.122,-1.359,-0.516,0.189,-0.095,0.802,0.945,-0.305,1.327,0.994,-1.420,1.416,1.535,0.798,1.024,1.322,2.196,1.965,0.377,2.911,1.835,-1.014,2.761,2.735,-1.881,3.384,3.763,-1.362,4.162,4.627,-2.196,4.754,3.910,0.009,4.326,3.012,0.879,3.701,2.498,2.524,0.544,2.014,3.720,-0.280,3.832,1.961,-0.013,4.686,2.683,-0.524,4.070,0.638,0.287,5.276,-0.059,-0.102,5.103,-0.948,-1.344,4.070,-2.053,-1.115,4.763,-0.140,-2.594,-1.857,-1.128,-1.750,-1.709,-1.559,-3.068,-2.310,-2.744,-3.493,-3.072,-3.499,-2.600,-3.239,-3.076,-1.273,-4.093,-3.860,-0.309,-3.607,-3.826,0.963,-5.365,-3.380,-0.236,-4.202,-5.179,-0.630,-2.633,-1.878,-0.859,-3.780,1.993,0.323,-4.999,1.905,0.995
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
5 |
7.041,-0.851,3.268,5.844,-1.215,2.440,5.988,-1.464,1.068,4.876,-1.777,0.285,3.608,-1.814,0.872,2.186,-2.221,-0.130,2.671,-2.995,-1.255,1.184,-2.757,0.768,1.676,-0.693,-0.665,0.799,0.087,0.232,-0.659,-0.060,-0.220,-1.008,-0.954,-0.998,-1.588,0.871,0.260,-1.297,1.816,1.343,-1.036,3.234,0.876,-0.505,3.535,-0.390,-0.253,4.859,-0.759,-0.523,5.886,0.136,-0.282,7.154,-0.221,-1.041,5.615,1.396,-1.290,4.293,1.768,-2.999,0.621,-0.103,-3.880,1.866,-0.188,-3.617,-0.383,0.899,-3.364,-0.361,2.103,-4.524,-1.262,0.333,-5.078,-2.341,1.130,-6.335,-2.954,0.498,-6.990,-3.924,1.483,-6.025,-3.679,-0.814,2.480,-0.006,-1.626,3.382,0.989,-1.242,4.182,1.611,-2.199,4.089,1.236,-3.540,3.189,0.236,-3.940,3.110,-0.198,-5.382,3.963,-1.220,-5.664,1.870,-0.625,-5.749,3.427,0.803,-6.252,2.393,-0.386,-2.967,3.450,-1.583,2.241,4.568,-1.271,3.018
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
6 |
-7.838,0.915,-2.957,-6.533,0.475,-2.358,-5.326,0.703,-3.033,-4.119,0.260,-2.490,-4.120,-0.414,-1.266,-2.583,-1.016,-0.594,-1.692,-1.233,-1.719,-2.902,-2.095,0.315,-2.016,0.348,0.250,-0.541,0.509,0.297,0.242,-0.698,0.811,-0.263,-1.442,1.655,1.520,-0.939,0.303,2.210,-2.145,0.796,2.137,-3.304,-0.178,3.310,-3.959,-0.589,3.250,-5.025,-1.488,2.018,-5.446,-1.971,1.963,-6.464,-2.840,0.843,-4.830,-1.562,0.901,-3.766,-0.662,2.329,0.062,-0.439,3.039,-0.539,-1.653,3.320,0.792,0.510,3.332,0.621,1.727,4.155,1.701,-0.115,5.060,2.527,0.664,6.148,3.167,-0.206,7.087,2.113,-0.797,6.948,4.179,0.615,-2.772,0.817,1.371,-3.305,2.106,1.299,-4.023,2.631,2.372,-4.196,1.873,3.530,-3.641,0.587,3.629,-3.842,-0.227,4.882,-3.004,-1.292,4.992,-5.105,-0.730,4.971,-3.656,0.508,6.015,-2.927,0.068,2.538,-5.319,-0.671,-0.595,-6.521,-0.223,-1.142
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
7 |
8.025,-0.938,2.166,6.811,-0.921,1.282,5.754,-1.812,1.510,4.640,-1.818,0.669,4.587,-0.929,-0.409,3.178,-0.968,-1.490,3.487,-0.211,-2.690,2.757,-2.353,-1.590,1.975,-0.113,-0.618,0.610,-0.279,-1.207,-0.498,-0.241,-0.148,-0.342,0.327,0.937,-1.715,-0.866,-0.449,-2.041,-1.408,-1.776,-1.827,-2.904,-1.909,-0.959,-3.628,-1.073,-0.762,-4.999,-1.265,-1.433,-5.655,-2.291,-1.244,-6.970,-2.471,-2.291,-4.963,-3.136,-2.484,-3.590,-2.950,-2.822,-0.649,0.507,-3.784,-1.832,0.640,-3.596,0.640,0.128,-3.568,1.130,-1.001,-4.367,1.161,1.155,-5.058,2.423,0.971,-6.126,2.710,2.036,-5.517,2.923,3.426,-7.199,1.621,2.080,2.332,1.237,-0.250,2.648,1.488,1.087,3.027,2.768,1.490,3.091,3.804,0.556,2.767,3.571,-0.791,2.846,4.685,-1.807,2.561,5.908,-1.278,1.985,4.523,-2.849,4.087,4.795,-2.356,2.401,2.274,-1.187,5.644,-0.054,-0.667,6.753,-0.052,0.182
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
8 |
-5.445,0.189,-4.133,-4.800,-0.004,-2.791,-3.761,-0.932,-2.630,-3.147,-1.097,-1.387,-3.555,-0.310,-0.307,-2.792,-0.532,1.295,-3.774,-0.135,2.282,-2.230,-1.868,1.291,-1.518,0.599,1.261,-0.248,0.150,0.650,0.539,-0.724,1.634,0.287,-0.684,2.842,1.555,-1.545,1.127,2.370,-2.259,2.121,2.007,-3.725,2.247,3.014,-4.705,2.227,2.691,-6.056,2.361,1.364,-6.432,2.527,1.057,-7.729,2.652,0.353,-5.481,2.568,0.675,-4.129,2.436,2.057,-1.472,-0.267,2.553,-2.811,-0.816,3.146,-0.373,-0.390,3.551,0.275,0.573,3.586,-0.138,-1.678,4.561,0.893,-1.983,3.913,2.146,-2.593,4.998,3.111,-3.072,2.983,2.856,-1.608,-1.855,1.987,1.217,-1.841,2.699,0.014,-2.220,4.041,-0.007,-2.622,4.671,1.171,-2.660,3.963,2.383,-3.076,4.652,3.659,-3.560,3.803,4.606,-2.043,5.321,4.242,-4.053,5.581,3.459,-2.270,2.616,2.392,-4.598,0.609,-0.451,-5.207,0.769,-1.696
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
9 |
-5.199,3.135,-3.701,-4.731,2.541,-2.404,-3.585,3.037,-1.766,-3.136,2.470,-0.571,-3.826,1.382,-0.030,-3.267,0.622,1.486,-4.446,0.486,2.316,-2.104,1.361,1.930,-2.770,-0.901,0.904,-1.485,-0.921,0.159,-0.204,-0.943,0.993,-0.229,-1.062,2.219,1.017,-0.861,0.310,2.230,-0.879,1.132,2.668,0.453,1.706,3.768,0.464,2.587,4.245,1.659,3.127,3.625,2.855,2.790,4.087,4.006,3.296,2.534,2.873,1.933,2.053,1.675,1.396,1.163,-0.918,-1.162,1.538,-2.323,-1.636,2.035,0.215,-1.757,1.566,1.339,-1.936,3.357,-0.086,-2.008,4.276,0.898,-2.557,4.924,1.777,-1.477,5.847,0.959,-0.570,5.719,2.908,-2.136,-3.112,-2.064,1.673,-2.896,-2.144,3.050,-3.159,-3.329,3.738,-3.619,-4.450,3.049,-3.819,-4.398,1.661,-4.283,-5.606,0.892,-5.368,-5.346,0.112,-3.323,-6.076,0.048,-4.633,-6.659,1.681,-3.552,-3.198,0.981,-4.968,0.873,-0.657,-5.412,1.449,-1.847
|
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
|
pretrain
|
rdkit
|
train
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.