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Datasets:
hypnopump
/
unimol_pretrain

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conf_id
int64
0
0
coords
stringlengths
17
1.51k
smiles
stringlengths
1
157
key
stringclasses
1 value
origin
stringclasses
1 value
subset
stringclasses
1 value
smiles_original
stringlengths
1
247
0
5.747,-0.427,-0.671,5.060,-0.873,0.499,3.734,-0.527,0.443,3.289,0.676,0.992,4.387,1.787,1.733,1.927,1.010,0.967,0.965,0.147,0.415,-0.424,0.495,0.390,-0.941,1.735,0.687,-0.375,2.783,0.955,-2.313,1.680,0.613,-2.789,0.433,0.078,-3.867,-0.191,0.954,-4.535,-1.294,0.151,-4.679,-0.621,-1.523,-3.331,0.587,-1.344,-1.468,-0.358,0.077,-1.417,-1.555,-0.181,1.430,-1.073,-0.103,2.791,-1.411,-0.082,3.258,-2.949,-0.722
COc1c(Cl)cc(N2C(=[O+])C3(CCSC3)N=C2O)cc1Cl
pretrain
rdkit
train
COc1c(Cl)cc([N+]2C(=O)N[C@]3(CCSC3)C2=O)cc1Cl
0
3.542,2.524,1.148,3.152,1.674,0.078,2.171,0.750,0.327,1.500,0.604,1.548,0.492,-0.366,1.727,-0.159,-0.467,3.079,0.176,-1.205,0.645,-1.066,-2.493,0.757,-0.987,-3.082,2.078,-0.948,-3.332,-0.419,-2.527,-1.665,0.674,-2.686,-0.763,-0.392,-2.743,-1.155,-1.718,-2.867,-0.160,-2.683,-2.931,1.170,-2.283,-2.875,1.452,-0.926,-2.757,0.510,0.034,0.856,-1.071,-0.577,1.845,-0.093,-0.746,2.552,0.033,-2.068
COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C
pretrain
rdkit
train
COc1cc(C)c(S(=O)(=O)Nc2ccccn2)cc1C
0
8.045,0.719,-0.396,6.573,0.742,-0.688,6.115,0.544,-2.000,4.744,0.519,-2.275,3.818,0.685,-1.241,2.377,0.621,-1.485,1.499,0.757,-0.475,0.009,0.638,-0.640,-0.517,-0.667,-0.211,-0.269,-1.715,-1.215,-0.405,-3.094,-0.660,-0.183,-3.650,0.583,-0.493,-5.025,0.469,-0.870,-5.224,-0.837,-0.821,-4.058,-1.533,-1.947,-0.591,0.144,-2.142,-0.296,1.595,-1.907,-1.118,2.605,-2.285,-0.456,3.746,-2.765,0.746,3.460,-2.673,0.855,2.120,-3.129,2.064,1.464,-4.441,1.863,0.742,-5.594,1.477,1.448,-6.803,1.282,0.777,-6.880,1.475,-0.599,-5.749,1.877,-1.309,-4.537,2.076,-0.643,1.992,1.109,0.896,1.227,1.443,1.795,3.346,1.077,1.097,4.276,0.880,0.068,5.642,0.901,0.351
Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
pretrain
rdkit
train
Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
0
7.638,1.979,-1.055,6.462,2.262,-0.305,5.483,1.308,-0.296,4.362,1.635,0.469,3.287,0.751,0.568,3.327,-0.483,-0.094,2.165,-1.358,0.079,0.922,-0.995,0.059,0.266,-2.170,0.318,-1.053,-2.380,0.420,-2.116,-1.372,0.268,-2.044,-0.343,-0.683,-3.083,0.583,-0.818,-3.095,1.623,-1.712,-1.985,1.746,-2.590,-4.208,0.464,0.013,-5.259,1.343,-0.141,-5.075,2.468,0.716,-4.320,-0.582,0.944,-5.473,-0.615,1.686,-5.694,-1.756,2.502,-3.265,-1.491,1.066,1.244,-3.274,0.520,1.044,-4.444,0.777,2.443,-2.651,0.357,4.440,-0.806,-0.881,4.552,-2.391,-1.924,5.517,0.089,-0.974
COc1ccc(C2=NC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1
pretrain
rdkit
train
COc1ccc(C2=N/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c(Br)c1
0
-5.780,-1.469,0.580,-4.589,-1.448,-0.326,-3.769,-0.316,-0.425,-2.651,-0.308,-1.277,-1.766,0.909,-1.357,-1.113,1.157,-0.095,-0.255,2.221,0.047,-0.027,3.032,-0.849,0.523,2.258,1.368,-0.406,2.219,2.575,1.414,1.086,1.423,2.418,1.062,0.625,2.754,2.019,-0.360,4.003,1.524,-1.377,3.432,1.171,-2.653,5.132,2.404,-1.207,4.286,0.065,-0.475,5.266,-0.878,-0.725,5.329,-1.979,0.133,4.424,-2.106,1.205,3.443,-1.135,1.434,3.390,-0.043,0.581,-2.365,-1.448,-2.041,-3.181,-2.575,-1.955,-4.281,-2.566,-1.103,-5.051,-3.661,-1.030
Cc1cc(CN=C(O)C(C)N=C2N[S+]([O])(=O)c3ccccc32)ccc1F
pretrain
rdkit
train
Cc1cc(CNC(=O)[C@@H](C)/N=C2\[NH+]S(=O)(=O)c3ccccc32)ccc1F
0
8.105,0.254,1.076,7.149,0.189,-0.079,6.900,-1.023,-0.732,6.036,-1.071,-1.830,5.412,0.090,-2.292,4.320,-0.019,-3.699,2.798,0.736,-3.020,2.162,-0.150,-1.956,0.879,0.465,-1.426,0.436,1.522,-1.859,0.313,-0.320,-0.433,-0.863,-0.063,0.300,-1.641,1.089,0.152,-2.795,1.273,0.922,-3.188,0.290,1.832,-4.638,0.537,2.839,-4.487,-0.293,4.016,-4.851,1.965,2.949,-5.883,-0.107,1.910,-5.965,-1.566,1.711,-6.902,-1.715,0.521,-6.534,-0.518,-0.337,-6.331,0.591,0.688,-2.405,-0.852,2.012,-1.251,-1.027,1.242,5.682,1.306,-1.660,6.544,1.355,-0.561
Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
pretrain
rdkit
train
Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
0
-5.268,-1.451,0.319,-6.138,-0.414,-0.374,-5.783,1.031,-0.009,-4.828,1.727,-0.986,-3.413,1.156,-1.085,-2.633,1.235,0.229,-1.204,0.714,0.057,-0.423,0.795,1.370,0.979,0.183,1.282,1.911,0.939,0.332,3.365,0.466,0.410,3.558,-0.978,-0.052,4.956,-1.355,-0.041,5.800,-1.066,-1.093,5.412,-0.527,-2.127,7.269,-1.469,-0.905,7.560,-2.060,0.413
CCCCCCCCCCCCN=C(O)CN
pretrain
rdkit
train
CCCCCCCCCCCCNC(=O)CN
0
-4.169,0.426,3.022,-4.512,0.092,1.595,-5.866,0.115,1.215,-6.251,-0.171,-0.095,-5.292,-0.503,-1.046,-3.945,-0.543,-0.688,-3.544,-0.233,0.620,-2.164,-0.335,0.948,-1.813,-1.028,2.071,-0.497,-1.198,1.963,0.014,-0.549,0.838,1.353,-0.416,0.474,1.897,-1.496,0.014,1.246,-2.672,-0.108,3.345,-1.516,-0.445,3.531,-0.575,-1.650,4.026,0.805,-1.230,5.369,0.734,-0.496,5.462,1.833,0.408,5.592,-0.577,0.263,4.276,-1.190,0.735,-1.043,0.104,0.240,-0.961,1.165,-0.831,-1.989,2.289,-0.712,-0.894,0.593,-2.244
Cc1ccccc1-n1ncc(N=C(O)C2CCC(O)CC2)c1C(C)C
pretrain
rdkit
train
Cc1ccccc1-n1ncc(/N=C(\O)C2CCC(O)CC2)c1C(C)C
0
0.296,3.910,-1.689,-0.037,4.359,-0.471,-0.814,3.636,0.600,-1.381,2.286,0.234,-2.653,2.150,-0.320,-3.557,3.326,-0.557,-3.167,0.957,-0.683,-2.388,-0.126,-0.521,-2.927,-1.438,-0.932,-2.155,-2.613,-0.828,-2.659,-3.858,-1.219,-3.951,-3.959,-1.724,-4.739,-2.817,-1.839,-4.231,-1.573,-1.447,-1.151,-0.089,-0.012,-0.650,1.102,0.370,0.686,1.160,0.873,1.364,-0.026,0.920,2.652,0.033,1.098,3.415,1.335,1.252,3.419,-1.250,1.129,2.760,-2.422,1.529,3.444,-3.640,1.562,4.785,-3.689,1.188,5.711,-5.336,1.231,5.446,-2.534,0.774,4.762,-1.314,0.740
C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1NN=C(C)c1ccc(Br)cc1
pretrain
rdkit
train
C=CCC1=C(C)N=C(c2ccccc2)[N+]=C1N/N=C(\C)c1ccc(Br)cc1
0
-1.521,-1.911,4.728,-2.377,-1.598,3.537,-3.559,-2.310,3.304,-4.371,-1.994,2.215,-4.013,-0.959,1.352,-2.839,-0.227,1.574,-2.448,0.890,0.632,-2.147,0.425,-0.739,-1.046,-0.556,-0.855,0.352,0.016,-0.708,0.682,0.713,0.248,1.218,-0.323,-1.726,2.604,0.091,-1.734,3.488,-0.673,-0.745,3.832,-2.120,-1.155,4.935,-2.660,-0.238,2.628,-3.062,-1.103,-2.321,1.549,-1.988,-3.623,2.168,-1.857,-1.935,0.888,-3.220,-1.117,2.824,-1.671,-1.396,3.817,-0.725,-0.474,4.843,-0.505,0.705,4.887,-1.249,1.838,6.153,-0.980,0.966,3.922,-2.222,0.048,2.891,-2.443,-2.030,-0.551,2.674
Cc1cccc(CN(CC(O)=NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
pretrain
rdkit
train
Cc1cccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1
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
CC1(C)C[C]1C(N)=O
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
O=C(O)c1cc2sc(Br)cc2[nH]1
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)CC(O)C1=[N+]N2CCN(CC=Cc3ccccc3)CC2=C1
pretrain
rdkit
train
CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N+](C/C=C/c1ccccc1)C2
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(NC(=O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
pretrain
rdkit
train
COc1ccc(/N=C(\O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
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=C2SC(=O)N(CC(O)=Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
pretrain
rdkit
train
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
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=c1ccc2nc3c(O)n(Cc4ccccc4)c(O)nc3nc2c1
pretrain
rdkit
train
CCCCCCC(=O)/N=c1/ccc2nc3c(O)n(Cc4ccccc4)c(=O)[nH]c3nc2c1
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
COC1CN(C(C)=O)CCCN(C(=O)C2=C(O)N=C[CH+][CH+]2)CCCCOCC(O)C1O
pretrain
rdkit
train
CO[C@H]1C[N+](C(C)=O)CCC[N+](C(=O)c2ccc[nH]c2=O)CCCCOC[C@H](O)[C@@H]1O
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
OC(CC1[N-][C+](NN=Cc2ccc(O)cc2)N=C1O)=Nc1c(F)cccc1[F+]
pretrain
rdkit
train
O=C(C[C@@H]1[N+]=C(N/N=C/c2ccc(O)cc2)NC1=O)Nc1c(F)cccc1F
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(-c2nnc3sc(C(C)c4ccc(-c5ccccc5)c([F+])c4)nn23)c1
pretrain
rdkit
train
Cc1cc(C)cc(-c2nnc3n2[N+]=C([C@H](C)c2ccc(-c4ccccc4)c(F)c2)S3)c1
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(C)C(O)=NCC(C)C)c2cccc(C(F)(F)F)c2)cc1
pretrain
rdkit
train
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
0
2.041,1.042,1.515,1.387,0.344,0.746,1.954,-0.965,0.360,1.488,-2.065,1.102,2.049,-3.327,0.919,3.090,-3.485,0.009,3.858,-5.196,-0.239,3.574,-2.398,-0.726,3.003,-1.121,-0.563,3.479,-0.041,-1.352,4.633,0.027,-2.102,4.698,1.165,-2.756,3.551,1.787,-2.376,2.767,1.091,-1.554,0.119,0.654,0.290,-0.563,0.015,-0.820,-1.953,0.644,-0.855,-3.088,-0.271,-0.319,-4.349,0.578,-0.304,-4.265,1.681,0.460,-2.925,1.860,1.157,-2.716,0.600,2.028,-2.816,-0.669,1.151,-1.857,1.928,0.030,-0.416,1.977,0.526
O=C(c1ccc(Br)cc1-n1cncn1)N1CC2C3C=CC(CC3)C2C1
pretrain
rdkit
train
O=C(c1ccc(Br)cc1-n1cncn1)N1C[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1
0
-1.893,5.608,-0.483,-2.157,4.270,-1.157,-1.110,3.210,-0.837,-1.202,2.621,0.845,-0.620,3.595,1.749,-2.508,2.035,1.088,-0.091,1.284,0.851,-0.478,-0.037,0.680,-1.754,-0.503,0.573,-2.255,-1.618,-0.140,-1.570,-2.187,-1.225,-2.076,-3.301,-1.901,-3.277,-3.871,-1.499,-3.973,-3.329,-0.421,-3.471,-2.212,0.270,-4.254,-1.673,1.438,0.901,-1.064,0.760,2.000,0.237,0.879,3.437,0.020,0.990,4.193,0.824,1.541,4.078,-1.194,0.417,3.802,-1.613,-0.893,4.441,-2.744,-1.406,5.356,-3.435,-0.618,5.968,-4.517,-1.116,5.654,-3.014,0.674,5.019,-1.885,1.193,1.326,1.441,0.950,1.964,2.631,1.092
CCCS(=O)(=O)c1c(Nc2ccccc2C)sc(C(=O)c2ccc(F)cc2)c1N
pretrain
rdkit
train
CCCS(=O)(=O)c1c(Nc2ccccc2C)sc(C(=O)c2ccc(F)cc2)c1N
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
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C
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
OC1(c2ccccc2)CC2CC1c1ccccc12
pretrain
rdkit
train
O[C@]1(c2ccccc2)C[C@H]2C[C@@H]1c1ccccc12
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
N#Cc1ccccc1NCc1ccco1
0
-5.517,0.333,0.275,-4.209,0.071,1.022,-4.471,-0.834,2.230,-3.173,-0.549,0.066,-1.861,-0.666,0.705,-1.071,-1.776,0.442,0.272,-1.405,0.435,1.223,-2.284,0.462,2.528,-1.880,0.538,2.992,-1.236,1.471,3.416,-2.299,-0.589,2.922,-3.041,-1.671,3.773,-3.408,-2.716,5.117,-3.036,-2.687,5.616,-2.299,-1.613,4.768,-1.930,-0.566,0.311,0.078,0.411,1.301,1.017,0.228,0.918,2.366,0.200,1.869,3.385,0.031,1.475,4.721,-0.000,0.130,5.046,0.137,-0.819,4.033,0.305,-0.460,2.693,0.341,-1.423,1.767,0.503,-1.023,0.485,0.548
CC(C)Cn1[nH]c(=NC(=O)c2ccccc2)c2cc3ccccc3nc21
pretrain
rdkit
train
CC(C)Cn1[nH]/c(=N/C(=O)c2ccccc2)c2cc3ccccc3nc21
0
-2.559,-3.282,-3.202,-2.363,-1.781,-3.056,-2.877,-1.230,-1.717,-2.788,0.196,-1.811,-3.459,0.957,-0.893,-3.312,2.335,-1.071,-3.932,3.236,-0.204,-4.704,2.761,0.852,-4.853,1.388,1.038,-4.232,0.485,0.168,-2.022,-1.779,-0.556,-2.423,-2.731,0.108,-0.822,-1.102,-0.426,0.198,-1.339,0.481,0.154,-2.693,1.533,1.613,-2.256,2.208,2.155,-1.121,1.675,1.348,-0.562,0.643,1.622,0.630,-0.154,0.869,1.030,-1.037,2.797,1.234,0.185,3.145,2.418,-0.554,3.838,2.022,-1.853,4.081,3.236,0.328,3.453,-0.802,2.326,3.441,-1.738,3.576,2.426,-2.881,3.275
CCC(Oc1ccccc1)C(O)=Nc1sc2c(c1C(=O)OC(C)C)CCC2
pretrain
rdkit
train
CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC2
0
-4.210,2.194,-2.495,-5.041,1.239,-1.648,-5.779,2.016,-0.700,-4.180,0.183,-0.922,-3.407,0.763,0.283,-2.546,-0.271,0.905,-1.200,-0.077,1.056,-0.902,1.124,1.576,-0.288,-0.936,0.786,1.111,-0.549,1.028,1.467,-0.783,2.508,2.787,-1.532,2.698,3.871,-1.022,1.750,3.437,-1.069,0.340,4.138,-0.234,-0.535,3.509,0.582,-1.492,4.238,1.406,-2.362,5.625,1.429,-2.297,6.266,0.628,-1.365,7.604,0.638,-1.298,5.542,-0.190,-0.499,2.017,-1.390,0.110,-3.023,-1.650,0.685,-4.551,-1.672,0.574,-5.054,-0.902,-0.528
CC(O)C1CN(C(O)=NC2CCCN(c3cccc([F+])c3)C2)CCO1
pretrain
rdkit
train
C[C@H](O)[C@H]1C[N+](/C(O)=N/[C@H]2CCCN(c3cccc(F)c3)C2)CCO1
0
-2.492,1.266,-3.462,-3.072,1.401,-2.101,-3.924,2.400,-1.848,-4.301,2.192,-0.581,-3.696,1.118,0.015,-3.997,0.778,1.448,-2.731,0.614,2.287,-4.906,-0.445,1.558,-2.865,0.573,-0.957,-2.001,-0.591,-0.828,-2.340,-1.610,-0.236,-0.758,-0.426,-1.396,0.291,-1.399,-1.205,1.164,-1.024,-0.035,0.820,-1.430,1.261,1.610,-1.064,2.350,2.751,-0.286,2.158,3.114,0.136,0.871,4.342,0.987,0.662,5.321,0.324,-0.180,6.118,-0.731,0.141,6.900,-1.015,-0.874,6.537,-0.089,-1.810,5.575,0.758,-1.433,2.305,-0.231,-0.218
Cc1[nH]nc(C(C)C)c1C(O)=NCc1cccc(Cn2cncn2)c1
pretrain
rdkit
train
Cc1n[nH]c(C(C)C)c1C(=O)NCc1cccc(Cn2cncn2)c1
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
CC(=O)Nc1sccc1C(=O)Nc1ccccc1
0
-4.306,1.024,2.276,-4.211,0.824,0.752,-5.602,1.055,0.127,-3.257,1.893,0.179,-3.708,-0.582,0.452,-4.422,-1.763,0.566,-3.446,-3.105,0.143,-2.133,-2.040,-0.145,-0.806,-2.579,-0.586,0.177,-1.517,-0.496,1.500,-1.743,-0.801,1.912,-2.862,-1.095,2.387,-0.495,-0.727,2.592,-0.112,0.734,3.296,1.133,0.834,4.384,1.154,-0.002,5.337,2.144,0.231,6.480,2.208,-0.567,6.669,1.283,-1.596,5.708,0.299,-1.837,4.559,0.245,-1.050,3.648,-0.732,-1.358,-2.390,-0.759,0.047
CC(C)(C)c1csc(CN=C(O)C2COc3ccccc3O2)n1
pretrain
rdkit
train
CC(C)(C)c1csc(CNC(=O)[C@H]2COc3ccccc3O2)n1
0
-0.526,0.035,2.462,-0.599,0.473,0.994,-1.599,1.639,0.819,-2.784,0.935,0.256,-4.059,1.444,0.058,-5.005,0.625,-0.555,-4.658,-0.666,-0.971,-3.362,-1.157,-0.771,-2.422,-0.358,-0.138,-1.062,-0.645,0.143,-0.419,-1.855,0.057,-1.231,-2.924,0.165,0.816,-2.194,-0.078,1.799,-1.223,-0.289,1.853,-0.497,-1.498,2.850,0.457,-1.724,3.784,0.648,-0.729,3.751,-0.071,0.443,2.779,-1.017,0.689,4.763,0.267,1.286,5.449,1.266,0.502,4.820,1.527,-0.770
CC1Cc2ccccc2N1C(O)=Nc1ccc2c(c1)OC[O+]2
pretrain
rdkit
train
C[C@@H]1Cc2ccccc2[N+]1/C(O)=N\c1ccc2c(c1)OCO2
0
1.934,-1.349,-1.338,1.940,-1.180,-0.120,3.198,-1.400,0.716,4.463,-0.902,0.056,4.650,0.469,-0.169,5.822,0.936,-0.765,6.819,0.039,-1.143,6.642,-1.327,-0.928,5.471,-1.796,-0.331,0.801,-0.800,0.608,0.437,-1.574,1.790,-0.740,-2.499,1.448,-2.000,-1.775,1.173,-2.800,-1.691,2.417,-4.252,-1.321,2.216,-4.801,-0.205,2.862,-6.147,0.122,2.689,-6.958,-0.666,1.874,-6.426,-1.784,1.234,-5.081,-2.112,1.406,-1.733,-0.428,0.574,-2.854,-0.064,-0.429,-2.465,1.042,-1.413,-1.473,2.018,-0.797,-0.149,1.330,-0.375,1.011,1.658,-1.217,1.502,3.028,-1.110,2.462,3.164,-2.287,2.178,1.965,-3.184,0.883,1.383,-2.645,-0.344,-0.226,-0.146
O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)C2CCCC(N3CCCC3)C21
pretrain
rdkit
train
O=C(Cc1ccccc1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
0
-3.299,2.404,-0.372,-3.488,1.293,0.650,-2.464,0.254,0.537,-2.650,-0.804,-0.370,-1.904,-1.751,-0.574,-3.815,-0.654,-1.075,-4.170,-1.554,-2.153,-4.459,-2.965,-1.626,-3.112,-1.563,-3.263,-5.470,-0.966,-2.725,-1.237,0.379,1.269,-0.945,1.511,2.032,0.274,1.606,2.714,1.210,0.577,2.634,2.531,0.682,3.347,2.899,-0.593,4.136,4.416,-0.535,4.204,4.786,-0.039,2.810,3.727,0.928,2.522,3.837,2.044,1.295,2.928,3.130,1.601,5.242,2.302,1.048,3.218,1.181,-0.127,1.992,1.547,-0.689,1.507,0.852,-1.798,2.251,-0.193,-2.364,1.706,-0.936,-3.550,3.498,-0.525,-1.816,3.984,0.164,-0.703,0.849,-0.505,1.848,-0.334,-0.617,1.200
CCN(C(=O)OC(C)(C)C)c1ccc(C2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
pretrain
rdkit
train
CCN(C(=O)OC(C)(C)C)c1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cn1
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
O=C(O)c1cc(C(=O)C2C(c3ccc(Cl)cc3)=NOC2c2ccc(Cl)cc2)ccc1O
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)=Nc1ccc(F)cc1F
pretrain
rdkit
train
Cn1cccc1C(=O)/C(O)=N/c1ccc(F)cc1F
0
-1.524,2.247,-1.034,-1.018,0.911,-1.262,-1.639,-0.280,-0.847,-3.022,-0.406,-0.407,-4.073,-0.117,-1.291,-5.400,-0.255,-0.878,-5.673,-0.682,0.416,-6.946,-0.823,0.809,-4.646,-0.976,1.305,-3.319,-0.842,0.892,-0.735,-1.273,-0.935,0.459,-0.737,-1.392,1.710,-1.453,-1.530,2.348,-1.668,-0.167,2.080,-2.667,0.506,3.296,-0.661,0.405,3.865,0.374,-0.346,4.760,1.271,0.250,5.096,1.144,1.601,6.207,2.289,2.265,4.533,0.113,2.359,4.884,-0.099,4.037,3.643,-0.787,1.761,0.323,0.639,-1.571,1.256,1.451,-1.926
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
pretrain
rdkit
train
Cn1c(-c2ccc(F)cc2)cn(CC(=O)c2ccc(Cl)c(Cl)c2)c1=N
0
-4.504,1.396,1.607,-3.927,1.112,0.335,-4.449,-0.102,-0.207,-3.976,-0.370,-1.643,-4.002,0.863,-2.539,-4.935,-1.302,-2.211,-2.603,-1.081,-1.695,-2.520,-2.173,-2.277,-1.496,-0.513,-1.149,-0.127,-1.011,-1.153,0.304,0.456,-0.929,0.732,1.191,-2.196,1.353,0.614,0.213,1.322,1.577,1.111,2.415,1.385,1.929,3.051,0.327,1.468,4.277,-0.307,1.932,4.992,0.263,3.001,6.173,-0.323,3.472,6.651,-1.491,2.881,5.945,-2.058,1.826,6.400,-3.191,1.266,4.772,-1.480,1.346,2.427,-0.223,0.379,-1.154,0.724,-0.479
COCC(C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
pretrain
rdkit
train
COC[C@](C)(O)C(=O)N1CC(C)(c2nnc(-c3cccc(F)c3)o2)C1
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
CN=C(O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
pretrain
rdkit
train
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C=O)nn1-c1ncccc1Cl
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
Cc1ccc(/N=C(\O)c2cccc(Br)c2)c(C(=O)O)c1
0
-1.973,1.715,-3.290,-1.828,0.589,-2.575,-2.735,-0.423,-2.778,-2.788,-1.589,-2.085,-3.862,-2.791,-2.485,-1.922,-1.736,-1.055,-1.231,-0.613,-0.448,-2.025,-0.052,0.730,-2.738,1.160,0.642,-3.470,1.658,1.724,-3.513,0.955,2.922,-2.826,-0.250,3.037,-2.092,-0.751,1.954,-1.288,-2.266,2.197,-0.812,0.371,-1.537,0.434,0.899,-1.541,0.867,1.773,-2.509,1.319,0.649,-0.513,2.355,-0.246,-0.947,3.281,-0.543,0.209,4.667,-0.605,0.005,5.527,-0.915,1.061,5.011,-1.175,2.329,3.635,-1.130,2.542,2.774,-0.821,1.488
C=C1N[C+]([S-])NC(C2=CC=C[CH+]C2=[Cl+])C1=C(O)OCc1ccccc1
pretrain
rdkit
train
C=C1[NH+]C(=S)[NH+][C@H](c2ccccc2Cl)/C1=C(/O)OCc1ccccc1
0
1.378,-4.288,2.816,0.616,-3.150,2.409,1.234,-2.382,1.478,2.324,-2.591,0.974,0.393,-1.223,1.185,-0.884,-1.260,0.777,-1.733,-2.441,0.451,-1.355,0.028,0.686,-2.671,0.436,0.229,-2.681,0.755,-1.268,-4.055,1.154,-1.742,-4.488,2.481,-1.619,-5.767,2.849,-2.036,-6.627,1.894,-2.577,-6.207,0.570,-2.700,-4.928,0.200,-2.283,-0.364,0.957,1.026,-0.501,2.174,1.009,0.915,0.179,1.381,1.893,0.541,0.320,3.148,0.426,0.533,3.654,-0.022,1.690,4.170,0.731,-0.486,5.339,1.422,-0.143,6.291,1.699,-1.125,6.073,1.294,-2.443,4.901,0.618,-2.786,3.945,0.340,-1.809,1.195,0.545,2.844,0.048,0.624,3.573,1.945,-0.392,3.481,1.830,1.732,2.985
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(N=C(O)c1ccccc1)C(F)(F)[F+]
pretrain
rdkit
train
COC(=O)C1=C(C)[N+](CCc2ccccc2)C(=O)[C@@]1(/N=C(\O)c1ccccc1)C(F)(F)F
0
6.563,-0.884,-0.477,5.159,-0.415,-0.237,4.217,-1.267,0.350,2.919,-0.818,0.607,2.535,0.488,0.282,1.219,0.888,0.563,0.291,0.774,-0.332,0.481,0.270,-1.570,-1.136,1.199,-0.072,-1.938,0.026,0.012,-3.282,0.195,0.217,-3.916,1.429,0.394,-5.297,1.492,0.599,-6.054,0.324,0.628,-5.431,-0.910,0.454,-4.045,-0.987,0.248,-3.391,-2.328,0.062,3.490,1.350,-0.277,3.061,3.148,-0.716,4.791,0.903,-0.535
Cc1ccc(N=C(O)COc2ccccc2C)c(Br)c1
pretrain
rdkit
train
Cc1ccc(/N=C(\O)COc2ccccc2C)c(Br)c1
0
2.845,0.031,-3.720,1.748,0.062,-2.671,2.367,0.016,-1.389,1.546,0.016,-0.293,0.152,0.085,-0.319,-0.584,0.048,0.877,-2.047,0.141,0.859,-2.924,-0.845,0.579,-2.535,-2.220,0.218,-1.416,-2.576,-0.122,-3.570,-3.100,0.244,-4.817,-2.750,-0.185,-5.425,-3.575,-0.867,-5.249,-1.461,0.126,-6.637,-1.103,-0.093,-7.660,-2.065,-0.051,-8.999,-1.720,-0.267,-9.349,-0.401,-0.532,-8.362,0.589,-0.577,-8.714,2.024,-0.888,-8.358,2.377,-2.154,-10.047,2.290,-0.787,-8.094,2.912,-0.063,-7.017,0.225,-0.363,-4.377,-0.514,0.674,-4.726,0.524,1.238,0.078,-0.050,2.107,1.469,-0.112,2.147,2.185,-0.061,0.952,3.579,-0.156,1.014,4.190,1.080,0.965,3.657,2.178,1.038,5.665,0.904,0.847,6.263,-0.341,0.619,7.654,-0.439,0.514,8.463,0.694,0.630,9.803,0.454,0.506,10.672,1.574,0.622,7.869,1.937,0.851,6.477,2.041,0.958
CCOc1cc(C=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N=C2O)ccc1OC(=O)c1ccc(OC)cc1
pretrain
rdkit
train
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccc(OC)cc1
0
4.289,0.603,-1.988,3.713,0.112,-1.015,4.492,-0.319,0.230,6.011,-0.130,0.088,6.485,0.186,1.496,5.396,1.106,2.012,4.105,0.492,1.480,2.332,-0.070,-1.014,1.577,-0.799,0.007,0.360,-1.506,-0.582,-0.589,-0.538,-1.314,-1.810,-0.210,-0.504,-1.894,0.405,0.762,-3.146,0.536,1.193,-3.914,0.021,0.199,-5.334,0.010,0.302,-5.944,0.525,1.460,-7.335,0.528,1.581,-8.113,0.018,0.550,-9.447,0.021,0.665,-7.527,-0.496,-0.601,-6.135,-0.502,-0.730,-3.129,-0.445,-0.836,0.128,0.735,-1.794,1.579,0.449,-2.156
O=C(C1CCCC1)N1CCC(c2cnn(-c3ccc([F+])cc3)c2)CC1
pretrain
rdkit
train
O=C(C1CCCC1)[N+]1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1
0
-7.065,0.795,0.357,-5.571,1.079,0.384,-4.878,0.655,-0.872,-5.458,0.230,-1.979,-4.447,-0.024,-2.866,-3.227,0.240,-2.297,-3.510,0.666,-1.027,-2.515,1.055,-0.042,-2.042,-0.143,0.782,-1.054,0.268,1.868,0.134,0.857,1.281,1.151,0.171,0.921,2.183,0.914,0.417,3.290,0.400,-0.019,4.358,1.309,-0.538,4.160,2.692,-0.519,5.170,3.501,-1.007,6.335,3.032,-1.500,6.501,1.692,-1.509,5.554,0.797,-1.044,3.587,-0.943,-0.059,2.689,-1.753,0.383,2.730,-3.146,0.426,3.977,-3.855,0.643,1.601,-3.535,1.128,0.819,-2.404,1.331,1.413,-1.263,0.947
CCc1nccn1CCCN=c1nc(-c2ccncc2)nc2n(C)[nH]cc1-2
pretrain
rdkit
train
CCc1nccn1CCC/N=c1/nc(-c2ccncc2)nc2n(C)[nH]cc1-2
0
3.324,-2.886,0.177,3.052,-1.523,0.824,1.931,-0.839,0.195,0.647,-1.273,0.412,0.349,-2.258,1.071,-0.257,-0.442,-0.203,-1.687,-0.756,-0.209,-1.988,-1.791,-1.293,-2.481,0.552,-0.368,-3.993,0.373,-0.214,-4.551,-0.158,-1.414,-4.673,1.677,0.037,-5.285,2.232,1.142,-5.747,3.509,0.743,-5.390,3.652,-0.578,-4.739,2.544,-1.017,4.277,-0.636,0.784,4.810,-0.092,1.958,5.928,0.735,1.895,6.479,1.001,0.653,5.991,0.505,-0.503,4.908,-0.300,-0.412
CC(CC(O)c1ccco1)N=C(O)NC(C)c1cccnc1
pretrain
rdkit
train
C[C@H](NC(=O)N[C@H](C)C[C@H](O)c1ccco1)c1cccnc1
0
4.853,1.706,3.150,4.020,0.746,2.729,4.454,-0.642,2.345,4.292,-0.906,0.866,3.021,-1.209,0.356,2.837,-1.394,-1.017,1.495,-1.698,-1.565,1.379,-2.692,-2.277,0.441,-0.844,-1.258,0.615,0.530,-0.771,-0.604,1.427,-1.055,-1.825,0.846,-0.490,-3.008,1.694,-0.734,-4.291,1.318,0.007,-4.201,0.710,1.204,-5.342,0.433,1.843,-5.204,-0.203,3.090,-6.603,0.760,1.324,-7.843,0.503,1.960,-9.044,0.871,1.356,-9.019,1.497,0.118,-7.795,1.752,-0.505,-6.584,1.394,0.076,-5.452,1.673,-0.577,-2.027,-0.562,-0.890,-0.896,-1.190,-1.734,3.921,-1.323,-1.900,5.195,-1.020,-1.417,6.309,-0.882,-2.203,6.129,-0.936,-3.613,5.375,-0.830,-0.030,6.607,-0.492,0.481,7.481,-1.620,0.493
C=CCC1=CC(C(=O)N2CCN(Cc3nc(=N)c4ccccc4[nH]3)CC2)=CC(=[O+]C)C1=[O+]C
pretrain
rdkit
train
C=CCc1cc(C(=O)N2CC[N+](CC3=[N+]C(N)=c4ccccc4=N3)CC2)cc(OC)c1OC
0
1.488,-2.486,1.170,1.430,-1.189,0.447,0.282,-0.540,0.005,-1.114,-0.905,0.114,-1.543,-1.901,0.683,-1.895,0.031,-0.499,-3.309,-0.200,-0.409,-3.975,0.651,-1.481,-3.848,0.205,0.969,-3.276,1.319,1.520,-4.775,-0.368,1.530,0.622,0.633,-0.615,1.975,0.739,-0.581,2.712,1.796,-1.114,4.101,1.718,-0.974,4.689,0.631,-0.331,6.023,0.589,-0.214,3.929,-0.417,0.196,2.530,-0.359,0.065
Cc1c(C(=O)OC(C)C(=N)O)oc2ccc(F)cc12
pretrain
rdkit
train
Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccc(F)cc12
0
0.575,3.142,-0.909,-0.421,2.078,-0.913,-0.173,1.061,0.147,-1.366,0.118,0.289,-1.858,-0.206,1.565,-2.940,-1.076,1.714,-3.542,-1.639,0.591,-3.064,-1.335,-0.681,-1.983,-0.465,-0.832,1.131,0.286,-0.049,1.925,-0.039,1.066,3.110,-0.764,0.912,3.509,-1.178,-0.357,4.968,-2.070,-0.545,2.734,-0.875,-1.473,1.550,-0.150,-1.319
NNC(c1ccccc1)c1ccc(Cl)cc1
pretrain
rdkit
train
NN[C@@H](c1ccccc1)c1ccc(Cl)cc1
0
7.373,-3.231,2.333,7.305,-2.365,1.207,6.059,-1.957,0.818,4.848,-2.411,1.339,3.637,-1.911,0.844,3.627,-0.945,-0.168,2.362,-0.442,-0.720,2.094,-0.857,-2.013,1.512,0.382,-0.092,1.692,0.996,1.239,2.451,0.658,2.121,0.707,2.159,1.330,0.706,2.913,2.282,-0.052,2.118,0.172,-0.970,3.124,-0.071,-1.221,4.153,0.699,-2.198,4.963,0.145,-2.615,6.175,0.898,-2.677,4.530,-1.078,-3.712,5.123,-1.966,-1.878,3.082,-1.526,0.232,0.949,-0.647,-0.894,-0.082,-0.622,-1.602,-0.398,0.549,-2.619,-1.357,0.534,-2.954,-2.032,-0.647,-4.056,-3.076,-0.685,-5.416,-2.471,-0.330,-3.734,-4.267,0.221,-2.243,-1.726,-1.814,-1.226,-0.767,-1.802,4.843,-0.496,-0.693,6.049,-1.002,-0.201
COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(C(C)C)cc2)cc1
pretrain
rdkit
train
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1
0
2.998,-3.917,-0.690,3.265,-2.535,-0.127,2.110,-1.722,-0.375,2.196,-0.452,0.119,3.185,0.006,0.676,0.927,0.321,-0.195,-0.293,-0.387,0.356,-0.298,-1.080,1.365,-1.382,-0.081,-0.400,-2.699,-0.590,-0.063,-2.736,-2.121,-0.130,-3.163,-0.063,1.298,-3.624,-0.026,-1.152,0.972,1.770,0.290,1.056,2.036,1.670,1.118,3.351,2.116,1.099,4.423,1.296,1.022,4.172,-0.031,0.951,2.889,-0.559,0.833,2.790,-1.996,1.695,3.361,-2.676,-0.127,2.149,-2.443
CCOC(=O)C(C(=O)OC(C)(C)C)c1ccncc1[N+](=O)[O-]
pretrain
rdkit
train
CCOC(=O)[C@@H](C(=O)OC(C)(C)C)c1ccncc1[N+](=O)[O-]
0
7.490,-1.471,-0.165,6.052,-1.360,0.231,5.061,-1.189,-0.731,3.744,-1.082,-0.429,3.442,-1.149,0.895,2.015,-1.097,1.335,1.731,-1.729,2.356,1.046,-0.354,0.627,1.356,0.398,-0.588,0.375,1.512,-0.988,0.106,2.478,0.170,-0.763,1.839,1.258,-1.373,0.497,0.810,-0.355,-0.665,0.935,-1.956,0.693,-0.528,-2.922,-0.324,-0.965,-4.211,-0.285,-0.149,-5.425,-1.028,-0.773,-6.315,0.089,-0.191,-5.075,1.004,-0.239,-0.936,0.940,-1.551,4.426,-1.339,1.857,5.747,-1.436,1.549
Cc1cnc(C(=O)N2CC3CCC(C2)N(CC2CCC2)C3)cn1
pretrain
rdkit
train
Cc1cnc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cn1
0
-1.519,-2.258,0.315,-1.676,-0.993,-0.556,-3.164,-0.625,-0.559,-4.027,-1.077,-1.574,-5.388,-0.757,-1.556,-5.902,0.002,-0.515,-7.207,0.302,-0.496,-5.083,0.439,0.515,-3.721,0.123,0.497,-1.082,-1.227,-1.961,0.418,-1.028,-1.771,0.488,0.121,-0.851,1.671,0.274,-0.101,2.200,-0.784,0.664,3.365,-0.626,1.422,4.016,0.606,1.433,5.491,0.826,2.390,4.961,1.843,3.620,5.803,-0.429,3.035,6.444,1.545,1.582,3.523,1.675,0.688,2.348,1.521,-0.071,1.882,2.734,-0.811,2.344,3.845,-0.605,0.922,2.506,-1.730,-0.757,0.150,-0.027
CC1(c2ccc(F)cc2)CCN(c2ccc(S(N)(=O)=O)cc2C(=O)O)C1
pretrain
rdkit
train
C[C@]1(c2ccc(F)cc2)CCN(c2ccc(S(N)(=O)=O)cc2C(=O)O)C1
0
-3.259,0.565,-1.700,-2.706,-0.459,-0.721,-2.679,0.095,0.655,-1.684,0.975,1.100,-1.928,1.528,2.347,-0.539,1.335,0.481,-0.099,0.850,-0.750,1.151,1.247,-1.122,1.883,2.047,-0.568,1.524,0.488,-2.333,0.674,0.562,-3.451,1.023,-0.087,-4.632,2.221,-0.793,-4.709,3.067,-0.865,-3.598,2.728,-0.239,-2.387,3.656,-0.383,-1.258,4.937,-0.089,-1.318,5.544,-0.356,-0.101,6.895,-0.114,0.221,7.382,-0.449,1.491,6.541,-1.025,2.439,5.196,-1.273,2.149,4.717,-0.927,0.870,3.135,-1.105,0.215,-3.890,-0.235,1.454,-4.795,0.979,1.731,-5.890,0.470,2.658,-5.115,-0.766,3.691,-4.858,-0.191,4.995,-5.845,-2.006,3.533,-3.581,-0.901,2.794
CCN(C(O)=COC(=O)c1ccccc1-c1nc2ccccc2s1)C1CC[S+]([O])(=O)C1
pretrain
rdkit
train
CC[N+](/C(O)=C\OC(=O)c1ccccc1-c1nc2ccccc2s1)[C@@H]1CCS(=O)(=O)C1
0
-1.229,0.263,1.245,-2.237,0.858,0.866,-2.156,2.044,-0.090,-0.747,2.442,-0.571,0.118,3.052,0.542,1.562,3.190,0.073,2.155,1.899,-0.256,3.547,1.832,-0.351,4.236,2.852,-0.373,4.149,0.514,-0.377,5.243,0.077,-1.100,5.482,-1.286,-0.775,6.416,-2.249,-1.204,6.366,-3.531,-0.652,7.498,-4.722,-1.176,5.419,-3.865,0.315,4.486,-2.923,0.759,4.542,-1.646,0.188,3.770,-0.536,0.431,1.249,0.819,-0.655,-0.016,1.329,-1.348,-3.506,0.484,1.296,-4.763,0.976,0.733,-5.261,0.147,-0.449,-5.428,-1.346,-0.159,-4.098,-2.070,0.030,-3.520,-2.015,1.441,-3.618,-0.678,2.170
O=C(CC1CCN(C(=[O+])c2cc3cc(Cl)ccc3[nH]2)CC1)N1CCCCCC1
pretrain
rdkit
train
O=C(CC1CC[N+](C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)N1CCCCCC1
0
-5.247,-0.281,-2.871,-5.066,0.269,-1.549,-4.153,-0.145,-0.613,-3.023,-1.425,-0.902,-2.479,-1.755,0.801,-1.379,-2.805,0.782,-1.664,-4.005,0.737,-0.060,-2.373,0.817,0.364,-0.969,0.776,1.837,-0.815,0.357,2.771,-1.542,1.241,4.104,-1.681,0.636,4.799,-0.355,0.401,5.073,0.507,1.491,5.715,1.734,1.298,6.075,2.071,0.012,5.817,1.241,-1.053,5.184,0.026,-0.895,6.252,1.760,-2.233,6.818,3.010,-1.786,6.704,3.217,-0.363,2.230,-2.850,1.669,1.015,-3.363,0.874,-4.233,0.549,0.497,-5.241,1.454,0.280,-5.745,2.442,1.138,-6.789,3.258,0.688,-7.322,3.094,-0.591,-6.832,2.113,-1.462,-5.786,1.306,-0.995
Cn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)=[O+]C[O+]=4)CC2)nc2ccccc21
pretrain
rdkit
train
Cn1c(SCC(=O)[N+]2CC[N+](Cc3ccc4c(c3)OCO4)CC2)nc2ccccc21
0
1.994,1.499,1.644,2.561,0.548,2.160,2.198,-0.788,2.200,1.127,-1.410,1.617,0.241,-0.728,0.966,-0.937,-1.376,0.326,-2.163,-0.681,0.424,-2.144,0.515,1.094,-3.376,1.147,1.449,-3.932,2.023,0.349,-5.319,2.188,0.217,-5.844,3.014,-0.779,-4.989,3.691,-1.646,-3.609,3.549,-1.515,-3.083,2.725,-0.519,-3.301,-1.233,-0.159,-3.230,-2.463,-0.816,-2.021,-3.163,-0.924,-1.990,-4.390,-1.608,-0.801,-5.099,-1.760,0.375,-4.584,-1.235,0.356,-3.366,-0.550,-0.838,-2.625,-0.360,3.883,0.786,2.884,3.781,0.668,4.211,5.044,1.031,2.375,5.142,1.115,0.979,4.845,2.310,0.312,4.959,2.398,-1.078,5.388,1.291,-1.807,5.702,0.112,-1.139,6.123,-0.949,-1.840,5.588,0.016,0.244
O=C(NN=Cc1c(OCc2ccccc2)ccc2ccccc12)C(=O)Nc1cccc(F)c1
pretrain
rdkit
train
O=C(N/N=C/c1c(OCc2ccccc2)ccc2ccccc12)/C(O)=N\c1cccc(F)c1
0
-3.900,1.757,2.330,-3.622,1.048,1.372,-2.358,0.768,0.882,-1.137,1.342,1.302,-1.047,2.407,2.196,0.204,2.923,2.539,0.314,4.378,3.747,1.376,2.387,2.002,1.305,1.317,1.112,2.434,0.690,0.535,3.766,0.991,0.761,4.206,1.854,1.511,4.744,0.135,0.029,4.481,-0.371,-1.251,5.423,-1.190,-1.889,6.632,-1.491,-1.251,7.594,-2.340,-1.910,7.293,-2.942,-3.158,8.840,-2.631,-1.317,6.912,-0.969,0.016,5.970,-0.153,0.648,0.043,0.809,0.761,-4.731,0.357,0.657,-5.816,-0.122,1.404,-6.876,-0.771,0.768,-6.858,-0.920,-0.622,-7.953,-1.594,-1.276,-8.921,-2.311,-0.524,-8.071,-1.587,-2.690,-5.785,-0.429,-1.380,-4.720,0.210,-0.740
O=[N+](O)c1ccc(C(O)=Nc2cc(Br)cc(N=C(O)c3ccc([N+](=O)O)cc3)c2)cc1
pretrain
rdkit
train
O=C(Nc1cc(Br)cc(NC(=O)c2ccc([N+](=O)O)cc2)c1)c1ccc([N+](=O)O)cc1
0
-5.178,-3.723,2.182,-4.722,-2.379,2.276,-3.713,-2.005,1.433,-3.103,-2.812,0.473,-2.077,-2.301,-0.332,-1.655,-0.974,-0.181,-0.616,-0.451,-0.999,0.572,-1.060,-1.371,1.195,-2.572,-0.785,1.544,-2.159,0.950,2.268,-0.830,1.119,1.820,0.019,1.885,3.431,-0.733,0.380,4.333,0.356,0.302,4.249,1.470,1.142,5.161,2.522,1.024,6.171,2.471,0.066,6.276,1.363,-0.777,7.562,1.365,-1.934,5.364,0.305,-0.663,5.485,-1.091,-1.697,1.300,-0.248,-2.099,0.622,0.931,-2.207,-0.536,0.817,-1.579,-1.561,1.862,-1.587,-2.885,1.597,-1.944,-3.793,2.644,-1.934,-3.471,3.912,-1.608,-2.179,4.153,-1.299,-1.199,3.176,-1.277,-2.267,-0.163,0.781,-3.290,-0.683,1.580
COc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1
pretrain
rdkit
train
COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3Cl)nnc2-c2ccncc2)cc1
0
-1.643,2.039,2.420,-1.403,0.987,1.378,-2.476,0.486,0.631,-2.273,-0.515,-0.327,-1.002,-1.049,-0.537,-0.784,-1.971,-1.579,0.079,-0.484,0.156,1.340,-0.967,-0.104,2.135,0.035,-0.758,3.365,-0.630,-1.351,4.248,-0.911,-0.352,-0.118,0.492,1.136
Cc1ccc(N)c(OCCF)c1
pretrain
rdkit
train
Cc1ccc(N)c(OCCF)c1
0
5.932,2.105,1.660,6.204,0.654,1.297,5.044,0.053,0.554,4.073,-0.534,1.279,3.033,-1.042,0.587,2.920,-0.984,-0.786,1.757,-1.575,-1.525,0.459,-1.018,-1.108,0.333,0.410,-1.461,-1.121,0.889,-1.520,-1.986,0.088,-0.550,-3.349,0.528,-0.614,-3.751,1.552,0.191,-5.118,1.822,0.167,-5.642,2.851,0.947,-4.770,3.585,1.732,-3.440,3.360,1.780,-2.962,2.351,1.008,-1.973,-1.410,-0.951,-2.226,-2.264,0.302,-2.586,-3.677,-0.055,-1.826,-4.630,-0.081,-3.880,-3.817,-0.395,-0.656,-1.792,-1.661,3.970,-0.362,-1.426,5.034,0.166,-0.789
CCc1ncc(CN2CCC(Oc3cccnc3)C(CC(=O)O)C2)cn1
pretrain
rdkit
train
CCc1ncc(CN2CC[C@@H](Oc3cccnc3)[C@H](CC(=O)O)C2)cn1
0
2.695,2.192,0.137,1.981,1.208,0.205,2.405,-0.224,-0.016,1.197,-1.018,0.483,0.021,-0.081,0.233,-0.569,-0.175,-1.177,-2.044,0.191,-1.003,-2.248,0.436,0.427,-1.199,-0.322,1.118,0.626,1.214,0.454
OC1=NC2(CCNC2)CC1
pretrain
rdkit
train
O=C1CC[C@]2(CCNC2)N1
0
7.699,2.720,1.139,7.022,1.401,1.136,7.435,0.213,1.750,6.473,-0.727,1.432,6.495,-2.168,1.777,5.501,-0.057,0.690,4.243,-0.494,0.154,3.653,-1.719,0.487,2.421,-2.090,-0.069,1.756,-1.231,-0.948,0.471,-1.666,-1.543,0.424,-2.785,-2.049,-0.619,-0.798,-1.514,-1.809,-1.187,-2.264,-2.765,-0.016,-2.446,-3.234,0.544,-1.090,-3.502,1.944,-1.285,-4.562,-0.136,-0.642,-5.091,0.496,0.583,-5.429,-0.493,1.614,-6.293,0.293,2.589,-6.851,1.456,1.774,-6.353,1.213,0.358,-2.146,0.411,-0.002,-0.747,0.349,-0.607,2.336,-0.013,-1.300,3.564,0.356,-0.741,5.876,1.237,0.477
Cc1cc(C)n(-c2ccc(C(=O)N3CCC(O)(CN4CCCC4)CC3)cc2)n1
pretrain
rdkit
train
Cc1cc(C)n(-c2ccc(C(=O)N3CCC(O)(CN4CCCC4)CC3)cc2)n1
0
-6.439,2.627,1.362,-4.952,2.448,1.091,-4.578,2.745,-0.361,-3.062,2.722,-0.611,-2.484,1.401,-0.437,-1.918,1.003,0.755,-1.922,1.705,1.766,-1.376,-0.452,0.770,-0.530,-0.701,2.034,0.173,-2.042,2.090,-0.776,-0.838,-0.533,-1.538,-1.766,-1.385,-1.722,-3.151,-0.806,-2.989,-3.522,-0.317,-3.218,-4.797,0.207,-2.183,-5.729,0.249,-0.925,-5.384,-0.234,-0.693,-4.107,-0.765,0.894,-3.781,-1.364,0.393,-0.289,-1.074,0.743,-0.561,-2.228,1.243,0.638,-0.208,2.369,1.238,-0.953,3.676,1.125,-0.393,4.360,-0.080,-0.556,5.591,-0.277,0.073,6.146,0.727,0.881,7.464,0.479,1.565,5.438,1.929,1.048,6.048,3.204,2.047,4.205,2.122,0.423,2.035,2.407,-2.126,2.700,1.646,-3.594,0.594,2.504,-2.287,2.821,3.595,-1.864
CCCCN=C(O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
pretrain
rdkit
train
CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
0
-4.225,-1.600,-2.365,-5.031,-1.519,-0.774,-6.292,-0.829,-0.949,-4.995,-2.848,-0.195,-3.968,-0.537,0.139,-2.714,-1.207,0.583,-1.593,-0.237,0.942,-0.957,0.389,-0.311,0.102,-0.579,-0.869,-0.081,-1.284,-1.858,1.270,-0.621,-0.138,2.416,-1.390,-0.588,3.501,-1.447,0.502,3.772,-0.123,1.109,4.575,-0.261,2.349,6.053,-0.614,2.106,6.678,0.343,1.244,5.987,0.432,-0.007,4.504,0.789,0.196,-1.877,0.674,-1.373,-2.931,1.434,-0.951,-2.983,2.767,-1.354,-4.063,3.559,-0.965,-5.085,3.006,-0.192,-6.413,3.991,0.286,-5.045,1.665,0.189,-3.965,0.868,-0.191
CS(=O)(=O)N1CCC(C(O)=NCCN2CCOCC2)Oc2ccc(Cl)cc21
pretrain
rdkit
train
CS(=O)(=O)N1CC[C@@H](C(=O)NCCN2CCOCC2)Oc2ccc(Cl)cc21
0
-6.583,1.152,-2.853,-7.109,-0.232,-2.522,-6.030,-1.053,-2.047,-5.779,-1.010,-0.711,-6.427,-0.330,0.085,-4.539,-1.812,-0.292,-4.652,-2.097,1.175,-5.525,-3.405,1.749,-5.137,-4.571,0.993,-5.388,-3.369,3.189,-7.220,-3.035,1.382,-7.883,-3.703,0.350,-9.226,-3.418,0.094,-9.914,-2.474,0.871,-11.368,-2.195,0.613,-9.251,-1.846,1.933,-7.908,-2.126,2.193,-3.513,-0.793,-0.391,-2.184,-1.205,-0.074,-1.680,-0.225,0.940,-0.973,0.882,0.640,-0.455,1.794,1.728,1.045,2.077,1.591,1.426,2.535,0.170,0.916,1.527,-0.893,1.741,0.219,-0.852,3.171,0.336,-0.318,3.849,1.693,-0.551,4.137,1.869,-2.054,2.919,2.868,-0.077,3.650,3.555,1.081,5.114,3.326,0.750,5.130,1.842,0.352,6.539,1.341,-0.075,7.222,2.134,-1.200,6.635,-0.167,-0.403,6.229,-1.150,0.702,7.349,-1.602,1.651,7.841,-0.526,2.638,7.989,-1.110,4.047,9.187,0.060,2.199,-0.637,1.287,-0.796,-1.391,2.603,-1.138,-1.125,0.248,-1.858,-1.317,-1.177,-1.334,-4.338,-2.995,-1.275,-3.350,-3.830,-0.870,-5.460,-3.729,-1.451,-3.966,-2.565,-2.510
CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(OC1C=C2CCC3C(CCC4(C)C(C(C)CCCC(C)C)CCC34)C2(C)CC1)C(F)(F)F
pretrain
rdkit
train
CCOC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(O[C@@H]1C=C2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@@H]3CC[C@@H]4[C@H](C)CCCC(C)C)[C@@]2(C)CC1)C(F)(F)F
0
3.595,-2.629,-2.383,3.839,-2.520,-0.889,3.743,-1.151,-0.417,4.782,-0.300,-0.183,4.220,0.876,0.250,2.822,0.646,0.250,1.757,1.594,0.631,2.007,2.724,1.029,0.512,1.013,0.484,-0.771,1.567,0.695,-0.942,2.934,0.970,-2.217,3.486,1.096,-2.507,4.797,1.354,-1.405,5.673,1.562,-3.330,2.664,0.943,-3.180,1.299,0.687,-1.909,0.728,0.577,-1.724,-0.670,0.405,-2.695,-1.635,0.158,-3.890,-1.431,-0.025,-2.080,-3.052,0.104,-2.945,-4.156,-0.090,-3.471,-4.222,-1.409,2.533,-0.612,-0.158
CCn1ccc(C(=O)Nc2cc(OC)ccc2N=C(O)COC)n1
pretrain
rdkit
train
CCn1ccc(C(=O)Nc2cc(OC)ccc2NC(=O)COC)n1
0
5.742,0.311,-1.175,4.491,0.431,-0.293,4.828,-0.124,1.101,3.324,-0.346,-0.964,2.001,0.107,-0.424,1.906,1.301,0.258,0.323,1.624,0.775,-0.281,0.191,0.077,-1.631,-0.139,0.144,-2.626,0.582,0.775,-2.517,1.599,1.447,-3.990,0.006,0.676,-4.682,-0.199,1.880,-5.991,-0.691,1.871,-6.632,-0.968,0.662,-5.968,-0.751,-0.545,-4.654,-0.264,-0.523,-4.005,-0.044,-1.792,-3.071,-0.808,-2.072,-4.451,0.858,-2.509,0.727,-0.536,-0.535,0.511,-1.793,-1.188,0.329,-2.823,-1.691,3.048,2.210,0.568,4.186,1.842,-0.235
CC1(C)Cc2c(sc(N=C(O)c3ccccc3[N+](=O)[O-])c2C#N)CO1
pretrain
rdkit
train
CC1(C)Cc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)CO1
0
-6.003,2.764,-1.281,-6.176,2.161,0.102,-5.570,0.873,0.193,-4.154,0.922,0.374,-3.575,-0.452,0.557,-4.377,-1.570,0.712,-3.915,-2.824,0.884,-2.583,-2.967,0.892,-2.031,-4.341,1.099,-1.707,-1.953,0.769,-2.207,-0.702,0.611,-1.169,0.400,0.446,0.019,0.232,1.415,1.200,-0.486,0.768,1.669,0.208,-0.435,2.945,0.078,-0.972,3.288,0.674,-1.993,3.896,-0.868,-0.259,5.266,-0.931,-0.929,6.148,0.140,-0.504,6.991,0.106,0.573,7.630,1.324,0.560,7.199,2.087,-0.493,6.311,1.347,-1.119,0.695,1.033,-1.150,-0.715,0.471,-1.023
CCOCc1cnc(C)nc1C1CCN(C(=O)CCN2C=C[N+]=C2)CC1
pretrain
rdkit
train
CCOCc1cnc(C)nc1C1CC[N+](C(=O)CCn2ccnc2)CC1
0
-6.539,0.118,-0.260,-5.048,0.163,-0.096,-4.263,0.938,-0.955,-2.872,0.957,-0.818,-2.236,0.189,0.163,-0.833,0.262,0.263,-0.176,-0.681,-0.338,1.302,-0.765,-0.329,2.074,0.135,0.304,1.566,1.224,0.985,3.548,0.056,0.295,4.225,-1.165,0.444,5.623,-1.213,0.438,6.356,-0.038,0.290,8.244,-0.103,0.283,5.704,1.185,0.154,4.307,1.229,0.161,-3.027,-0.586,1.026,-2.250,-1.638,2.405,-4.420,-0.608,0.891
Cc1ccc(N=CC=C(O)c2ccc([Br+])cc2)c(Br)c1
pretrain
rdkit
train
Cc1ccc(/[N+]=C/C=C(\O)c2ccc(Br)cc2)c(Br)c1
0
5.623,-1.339,0.098,5.001,0.004,0.215,4.055,0.646,-0.568,3.369,0.154,-1.801,2.066,-0.585,-1.497,0.897,0.356,-1.233,0.972,1.560,-1.479,-0.269,-0.226,-0.758,-0.378,-1.626,-0.339,-1.791,-2.031,0.128,-2.803,-1.521,-0.793,-4.106,-2.145,-0.636,-2.788,-0.037,-0.902,-3.948,0.692,-0.225,-4.087,0.734,1.173,-5.156,1.409,1.764,-6.104,2.049,0.970,-5.985,2.013,-0.417,-4.916,1.340,-1.011,-1.432,0.619,-0.474,3.865,1.895,0.067,4.626,2.040,1.153,5.319,0.891,1.214,6.273,0.704,2.283
Cc1c(CCC(=O)N2CCN(C)C(c3ccccc3)C2)cnn1C
pretrain
rdkit
train
Cc1c(CCC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)cnn1C
0
-3.520,1.226,-1.035,-2.557,0.684,-0.494,-2.396,0.681,0.879,-3.314,1.374,1.769,-3.256,0.791,3.184,-2.359,1.723,4.004,-1.845,2.778,3.035,-2.907,2.835,1.947,-1.377,0.051,-1.296,-1.755,-0.745,-2.546,-3.048,-1.249,-2.775,-3.340,-1.989,-3.927,-2.336,-2.243,-4.854,-2.579,-2.966,-5.985,-1.047,-1.772,-4.647,-0.758,-1.025,-3.503,-0.440,-0.720,-0.421,0.874,-0.316,-0.140,1.579,-0.952,0.645,1.394,0.938,-0.808,2.831,1.057,-0.671,3.663,0.418,-1.516,4.868,0.882,-1.212,4.691,1.832,-0.232,5.877,2.646,0.383,7.194,2.466,0.018,8.067,3.352,0.716,7.383,4.163,1.595,5.697,3.859,1.569,3.402,2.004,0.104,-0.922,-2.028,0.080,-0.191,-3.230,-0.542,-0.242,-4.299,0.537,-0.034,-3.508,1.817,-0.839,-2.229,1.609
O=C(Cn1nnc(-c2cccs2)n1)N(C1CCCC1)C(C(O)=NC1CCCC1)c1ccc(O)cc1
pretrain
rdkit
train
O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1
0
1.542,2.261,-1.787,1.242,1.320,-1.060,-0.177,0.899,-0.925,-0.658,0.125,0.058,-2.040,-0.212,0.107,-2.705,-1.007,1.038,-4.076,-1.061,0.680,-4.175,-0.294,-0.451,-5.289,0.038,-1.281,-5.088,0.767,-2.260,-6.382,-0.439,-0.944,-2.975,0.223,-0.812,2.300,0.655,-0.279,2.990,1.440,0.656,4.011,0.874,1.421,4.348,-0.466,1.240,5.604,-1.163,2.187,3.682,-1.246,0.295,2.659,-0.684,-0.474,1.905,-1.686,-1.661
O=C(C=Cc1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl
pretrain
rdkit
train
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl
0
-7.452,-0.406,1.363,-6.159,-0.095,0.841,-5.354,-1.175,0.687,-5.648,-2.330,0.949,-4.029,-0.770,0.142,-3.708,0.560,-0.152,-2.445,0.886,-0.664,-1.477,-0.104,-0.881,-0.200,0.163,-1.432,0.232,1.381,-1.873,-0.561,1.893,-2.833,1.271,2.060,-1.577,2.193,1.576,-0.555,3.349,0.823,-1.216,4.310,0.257,-0.199,5.248,1.093,0.429,6.127,0.576,1.381,6.069,-0.774,1.705,6.913,-1.270,2.620,5.148,-1.617,1.096,4.267,-1.103,0.144,-1.813,-1.435,-0.593,-3.073,-1.766,-0.083
COC(=O)c1ccc(NC(O)=NCCc2ccc(F)cc2)cc1
pretrain
rdkit
train
COC(=O)c1ccc(N/C(O)=N\CCc2ccc(F)cc2)cc1
0
0.369,-0.102,-1.307,-0.005,0.320,-0.222,0.884,0.744,0.751,2.310,0.761,0.467,2.937,-0.639,0.462,4.349,-0.618,0.129,4.827,-0.588,-1.236,6.339,-0.518,-1.063,6.494,0.015,0.264,5.327,-0.141,0.996,5.203,0.118,2.180,-1.299,0.427,0.237,-2.504,0.195,-0.476,-2.495,0.041,-1.868,-3.677,-0.171,-2.574,-4.889,-0.225,-1.897,-4.942,-0.065,-0.507,-6.186,-0.121,0.143,-6.285,0.033,1.523,-5.138,0.243,2.272,-3.891,0.300,1.640,-3.748,0.150,0.234
OC(=NCCN1CCN=C1O)Nc1cccc2ccccc12
pretrain
rdkit
train
O=C(NCCN1CCNC1=O)Nc1cccc2ccccc12
0
0.178,-2.762,-0.975,-0.569,-2.007,-2.090,0.033,-2.432,-3.446,-2.045,-2.467,-2.076,-0.512,-0.446,-1.936,0.904,0.193,-1.962,1.616,-0.061,-0.698,1.763,0.917,0.119,1.317,2.165,-0.111,2.416,0.726,1.385,2.557,1.538,2.502,3.294,0.820,3.474,3.715,1.405,5.008,3.588,-0.412,2.947,3.051,-0.464,1.690,-1.218,-0.000,-0.730,-1.822,1.235,-0.672,-2.081,1.900,-1.671,-2.112,1.718,0.661,-1.906,1.177,1.922,-2.357,2.117,2.878,-2.294,1.906,4.559,-2.840,3.206,2.196,-2.696,2.953,0.858
CC(C)(C)C(CNC(=O)c1cc(Cl)c[nH]1)NC(=O)c1cc(Cl)c[nH]1
pretrain
rdkit
train
CC(C)(C)[C@H](C/N=C(\O)c1cc(Cl)c[nH]1)NC(=O)c1cc(Cl)c[nH]1
0
6.495,1.697,-0.628,5.283,2.019,0.042,4.220,1.184,-0.161,4.217,0.038,-0.955,3.053,-0.731,-1.073,1.886,-0.366,-0.390,0.684,-1.221,-0.552,0.534,-1.876,-1.581,-0.327,-1.311,0.516,-0.134,-1.453,1.836,1.018,-1.519,2.565,-1.477,-1.675,2.439,-1.699,-1.932,3.608,-2.408,-1.577,1.416,-3.759,-2.075,1.557,-1.766,-1.454,0.126,-2.334,-0.335,-0.731,-2.463,-0.565,-2.115,-3.009,0.400,-2.966,-3.439,1.622,-2.456,-3.312,1.886,-1.096,-2.753,0.919,-0.250,-2.613,1.269,1.131,-1.326,1.473,1.679,-3.749,1.518,1.927,1.884,0.793,0.391,3.050,1.556,0.506
C[O+]=C1C=CC(=C(O)C2=C(O)C(=O)N(C)C2c2ccccc2[N+](=O)[O-])C=C1
pretrain
rdkit
train
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2[N+](=O)O)cc1
0
6.360,-2.657,-1.415,5.080,-2.743,-2.017,4.025,-2.196,-1.332,4.156,-1.270,-0.300,3.026,-0.755,0.354,1.752,-1.144,-0.059,0.326,-0.545,0.815,0.745,-0.255,2.166,-0.750,-1.494,0.573,-0.085,0.892,0.010,-0.968,0.781,-1.171,-2.428,0.915,-0.728,-3.003,1.999,-0.778,-2.981,-0.275,-0.291,-4.278,-0.493,0.217,-5.263,0.485,0.312,-6.516,0.176,0.849,-6.798,-1.120,1.297,-8.373,-1.420,1.933,-5.824,-2.123,1.216,-6.096,-3.530,1.658,-7.057,-4.137,0.909,-4.999,-4.347,1.560,-6.499,-3.620,2.952,-4.565,-1.789,0.673,0.877,1.959,0.039,0.996,2.731,1.192,1.988,3.717,1.286,2.854,3.953,0.212,3.927,4.990,0.331,2.738,3.171,-0.941,1.762,2.175,-1.023,1.597,-2.074,-1.094,2.735,-2.589,-1.726,2.467,-3.860,-3.119
COc1ccc(S(=O)(=O)N(CC(O)=Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C)cc2)cc1Br
pretrain
rdkit
train
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(C)cc2)cc1Br
0
6.710,4.156,-3.408,6.390,2.790,-3.179,5.626,2.508,-2.077,5.134,3.440,-1.163,4.357,3.042,-0.065,4.093,1.677,0.088,3.370,1.017,1.062,3.388,-0.325,0.807,4.113,-0.540,-0.347,4.571,0.718,-0.810,5.346,1.145,-1.905,4.274,-1.926,-0.867,2.988,-2.733,-0.585,2.356,-2.484,0.724,0.988,-2.745,0.866,0.399,-3.642,0.278,0.464,-1.853,1.780,-0.887,-1.842,2.183,-1.149,-1.955,3.562,-2.446,-2.165,4.027,-3.496,-2.274,3.123,-3.259,-2.107,1.757,-1.968,-1.826,1.274,-1.779,-1.396,-0.156,-0.682,-1.136,-0.642,-2.888,-1.248,-0.972,-3.809,-0.138,-0.733,-5.179,-0.413,-1.351,-6.165,0.686,-1.039,-6.890,0.663,0.164,-7.786,1.689,0.466,-7.955,2.737,-0.431,-8.815,3.722,-0.140,-7.245,2.779,-1.625,-6.347,1.754,-1.930,1.433,-1.008,2.259,1.297,-0.091,3.066,2.764,-1.405,1.621,3.710,-1.926,2.702
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(O)=NCCc2ccc(F)cc2)C(=O)C31C
pretrain
rdkit
train
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCc2ccc(F)cc2)C(=O)[C@]31C
0
-5.126,0.895,1.498,-4.548,1.222,0.118,-5.501,0.774,-0.993,-3.162,0.626,-0.060,-2.061,1.467,-0.257,-0.775,0.935,-0.424,0.318,1.902,-0.639,0.441,2.953,-0.032,1.138,1.444,-1.616,2.394,2.130,-1.695,3.077,1.702,-2.984,3.254,1.717,-0.505,4.226,2.585,-0.159,3.061,0.585,0.098,3.880,0.269,1.190,4.958,-0.604,1.027,5.756,-0.954,2.118,5.471,-0.441,3.383,4.386,0.418,3.557,3.590,0.766,2.464,-0.569,-0.452,-0.361,0.675,-1.025,-0.439,-1.660,-1.320,-0.184,-1.470,-2.832,-0.122,-2.334,-3.563,-1.155,-1.742,-3.361,1.288,-2.946,-0.761,-0.032
CC(OC(=O)c1cc(C(C)C)cc(C(C)C)c1O)C(O)=Nc1ccccc1
pretrain
rdkit
train
CC(C)c1cc(C(=O)O[C@H](C)/C(O)=N/c2ccccc2)c(O)c(C(C)C)c1
0
-2.360,-1.083,1.594,-2.785,-1.271,0.223,-2.612,-2.544,-0.447,-4.514,-0.865,0.113,-5.157,-0.980,-1.126,-6.515,-0.672,-1.224,-7.208,-0.261,-0.088,-8.512,0.034,-0.185,-6.573,-0.153,1.147,-5.215,-0.459,1.254,-2.060,-0.059,-0.727,-2.175,1.353,-0.274,-1.086,1.728,0.729,0.310,1.387,0.213,0.381,-0.075,-0.235,1.743,-0.377,-0.788,1.973,0.032,-2.044,2.675,-0.960,-0.103,3.860,-1.147,-0.774,4.991,-0.528,-0.150,6.230,-1.189,-0.171,6.305,-2.414,-0.714,7.372,-0.608,0.371,8.535,-1.273,0.351,7.306,0.662,0.923,8.406,1.228,1.437,6.103,1.353,0.924,6.047,2.595,1.426,4.958,0.771,0.382,3.828,1.496,0.348,-0.705,-0.376,-1.263
O=S(=O)(c1ccc(F)cc1)N1CCCC(C(O)=NNc2c(F)c(F)c(F)c(F)c2F)C1
pretrain
rdkit
train
O=S(=O)(c1ccc(F)cc1)N1CCC[C@H](/C(O)=N/Nc2c(F)c(F)c(F)c(F)c2F)C1
0
-0.911,-2.895,-0.739,-0.984,-1.667,0.162,-0.701,-0.350,-0.594,-0.043,0.744,0.273,-0.553,0.677,1.610,1.478,0.743,0.331,2.138,1.957,0.587,3.526,2.004,0.713,4.277,0.839,0.571,3.657,-0.371,0.262,4.400,-1.557,0.243,2.258,-0.418,0.199,-2.212,0.326,-1.340,-2.930,-0.762,-1.978,-1.824,1.480,-2.132,-3.224,0.918,0.017,-4.568,1.421,-0.477
CCC(C(O)c1cccc(N)c1)S(=O)(=O)CC
pretrain
rdkit
train
CC[C@H]([C@@H](O)c1cccc(N)c1)S(=O)(=O)CC
0
7.596,-0.858,-0.543,6.196,-1.367,-0.320,5.986,-2.541,-0.020,5.051,-0.423,-0.476,5.215,0.877,-0.961,4.104,1.717,-1.092,2.824,1.279,-0.740,1.839,2.207,-0.927,0.539,1.918,-0.420,0.435,2.050,1.105,1.074,2.909,1.721,-0.303,1.165,1.850,-1.151,0.150,1.420,-1.297,-1.089,2.023,-0.640,-1.515,3.222,-0.106,-1.843,4.198,-2.132,-1.875,1.201,-2.531,-1.085,0.134,-2.068,0.211,0.356,-2.582,1.404,-0.241,-2.803,2.534,0.562,-3.301,3.711,-0.001,-3.579,3.770,-1.364,-3.358,2.654,-2.167,-2.861,1.472,-1.610,-3.494,-1.540,-0.924,-3.722,-3.063,-0.857,-3.844,-3.581,0.581,-2.568,-3.294,1.383,2.659,-0.020,-0.261,3.767,-0.866,-0.130
CC(=O)c1ccc(OCC(O)=Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)cc1
pretrain
rdkit
train
CC(=O)c1ccc(OCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)cc1
0
-7.139,0.321,-0.901,-7.355,-0.152,0.196,-6.460,-0.211,1.386,-5.210,0.249,1.545,-4.414,0.926,0.519,-3.903,2.204,0.779,-3.126,2.873,-0.178,-2.832,2.276,-1.414,-1.799,3.179,-2.562,-0.254,2.582,-1.986,0.139,2.793,-0.750,1.375,2.206,-0.555,2.112,2.210,0.639,3.359,1.567,0.695,3.909,0.907,-0.415,5.182,0.259,-0.335,5.909,0.062,0.838,5.578,0.201,2.006,7.293,-0.341,0.411,8.149,-1.178,1.339,9.451,-1.547,0.611,9.221,-2.164,-0.778,8.235,-1.365,-1.646,6.973,-1.117,-0.847,5.884,-0.256,-1.422,5.702,-0.110,-2.621,3.163,0.900,-1.610,1.912,1.549,-1.661,0.814,1.691,-2.982,-3.353,0.998,-1.653,-3.101,0.315,-2.907,-3.596,0.800,-3.934,-2.419,-0.719,-2.851,-4.119,0.311,-0.700,-7.187,-0.891,2.492,-6.791,-1.129,3.615,-8.504,-1.232,1.940,-9.548,-1.884,2.570,-10.712,-2.103,1.827,-10.809,-1.672,0.487,-9.743,-1.014,-0.134,-8.599,-0.806,0.616
O=C1C(=Cc2ccc(Sc3nc4ccc(N5C(=O)C6CCCCC6C5=O)cc4s3)c([N+](=O)[O-])c2)C(=O)c2ccccc21
pretrain
rdkit
train
O=C1C(=Cc2ccc(Sc3nc4ccc(N5C(=O)[C@H]6CCCC[C@@H]6C5=O)cc4s3)c([N+](=O)[O-])c2)C(=O)c2ccccc21
0
4.758,-0.098,-1.315,4.542,-0.361,0.085,4.033,-1.575,0.503,3.923,-2.538,-0.255,3.729,-1.694,1.990,3.154,-0.143,2.752,1.607,0.058,1.960,1.140,-0.834,1.126,-0.087,-0.421,0.613,-0.832,-1.351,-0.224,-0.157,-2.069,-1.221,-0.837,-3.006,-2.003,-2.193,-3.243,-1.786,-2.869,-2.552,-0.781,-2.190,-1.615,0.003,-0.482,0.836,1.040,-1.504,1.724,0.790,-2.200,1.779,-0.396,-1.990,1.110,-1.396,-3.277,2.815,-0.464,-3.945,3.420,0.748,-3.010,4.253,-0.082,0.614,1.425,2.217
CN=C(O)CSc1nc(-c2ccccc2)c(N=C(O)C2CC2)s1
pretrain
rdkit
train
CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C2CC2)s1
0
-0.017,-2.333,-0.871,-0.639,-1.571,-0.149,-0.296,-1.198,1.107,0.932,-1.746,1.605,2.037,-0.751,1.406,2.854,-0.784,0.275,3.853,0.174,0.113,4.013,1.163,1.086,5.117,2.197,0.905,5.089,2.779,-0.332,5.077,3.228,1.796,6.365,1.652,1.020,3.217,1.212,2.194,2.257,0.269,2.323,-1.905,-0.922,-0.553,-2.579,0.020,0.227,-3.768,0.581,-0.245,-4.269,0.186,-1.489,-5.564,0.800,-2.014,-5.365,1.629,-3.079,-6.476,-0.129,-2.420,-6.213,1.559,-1.079,-3.614,-0.731,-2.259,-2.458,-1.258,-1.780
O=C(OCc1ccc(C(F)(F)F)nc1)c1ccc(C(F)(F)F)nc1
pretrain
rdkit
train
O=C(OCc1ccc(C(F)(F)F)nc1)c1ccc(C(F)(F)F)nc1
0
-7.462,0.098,-0.332,-6.482,0.434,-1.446,-5.811,-0.797,-2.060,-4.923,-1.601,-1.105,-3.695,-0.856,-0.643,-3.622,-0.338,0.658,-2.490,0.361,1.080,-1.413,0.529,0.209,-0.230,1.290,0.673,-0.414,2.398,1.170,1.032,0.727,0.523,2.195,1.530,0.895,3.502,0.992,0.285,3.776,-0.439,0.530,4.903,-0.671,1.447,6.222,-0.336,0.834,7.096,0.724,0.978,8.196,0.457,0.128,7.930,-0.750,-0.474,6.740,-1.244,-0.047,2.579,-1.169,0.986,1.286,-0.701,0.294,-1.482,0.038,-1.098,-2.616,-0.658,-1.519
CCCCc1ccc(C(=O)N2CCN(CC3=CC=C[O+]3)CC2)cc1
pretrain
rdkit
train
CCCCc1ccc(C(=O)[N+]2CCN(Cc3ccco3)CC2)cc1
0
6.643,-2.191,0.476,5.422,-2.829,0.691,4.243,-2.271,0.193,4.275,-1.066,-0.524,2.999,-0.463,-1.076,2.723,0.891,-0.565,2.414,0.921,0.873,1.047,0.338,1.235,-0.082,1.010,0.436,0.260,0.990,-1.068,1.657,1.555,-1.328,-0.131,2.387,0.892,-1.277,3.069,0.593,-1.162,4.425,0.301,-2.305,5.170,0.021,-3.559,4.560,0.059,-3.671,3.205,0.381,-2.524,2.444,0.640,-2.555,1.018,1.087,-3.660,0.132,0.527,-2.865,-1.108,0.205,-3.515,-2.371,-0.194,-2.745,-3.511,-0.432,-3.371,-4.697,-0.808,-4.751,-4.701,-0.933,-5.527,-3.616,-0.712,-4.891,-2.475,-0.349,-1.574,-0.960,0.253,-1.346,0.312,0.705,5.509,-0.435,-0.734,6.687,-0.994,-0.235
c1ccc(CN2CCC3(CC2)Oc2ccccc2C2CC(c4cccnc4)=[N+]=[N+]23)cc1
pretrain
rdkit
train
c1ccc(C[N+]2CCC3(CC2)Oc2ccccc2[C@H]2CC(c4cccnc4)=N[N+]23)cc1
0
-8.414,1.868,1.804,-7.427,1.224,0.920,-6.749,1.725,-0.086,-5.993,0.650,-0.489,-5.052,0.724,-1.646,-3.989,-0.259,-1.518,-2.795,0.056,-0.905,-2.492,1.202,-0.591,-1.890,-1.151,-0.676,-2.491,-2.116,0.364,-1.705,-2.086,1.667,-0.215,-2.369,1.436,0.310,-1.847,0.160,1.782,-1.712,0.192,2.421,-1.946,-1.191,2.637,-0.682,-2.020,3.315,0.401,-1.296,4.739,0.105,-1.071,5.547,1.310,-0.641,6.415,1.236,0.453,7.160,2.356,0.789,7.105,3.527,0.118,6.267,3.578,-0.941,5.485,2.512,-1.355,2.575,0.731,-0.070,2.352,-0.453,0.874,-0.466,-0.695,-0.303,-6.213,-0.480,0.205,-7.152,-0.091,1.163
Cc1nc(CN=C(O)C2CCCN(C3CCN(Cc4ccncc4)CC3)C2)no1
pretrain
rdkit
train
Cc1nc(CNC(=O)[C@@H]2CCCN(C3CCN(Cc4ccncc4)CC3)C2)no1
0
-7.886,0.014,0.717,-7.333,0.702,1.953,-5.898,0.611,1.977,-5.384,-0.547,2.471,-6.039,-1.472,2.923,-3.905,-0.538,2.341,-3.121,-1.309,3.126,-3.638,-2.201,4.228,-1.747,-1.329,3.005,-1.207,-0.508,2.173,0.517,-0.343,2.000,0.343,0.930,0.849,1.301,1.567,0.165,2.707,1.364,0.269,3.504,1.542,1.415,4.812,1.271,1.065,6.020,1.443,1.924,4.834,0.884,-0.275,5.985,0.469,-1.006,6.214,0.946,-2.298,7.333,0.511,-3.012,8.230,-0.399,-2.441,9.862,-0.989,-3.625,8.019,-0.886,-1.140,8.936,-1.878,-0.481,6.887,-0.436,-0.429,3.527,0.957,-0.769,3.132,0.540,-2.150,-1.101,1.239,0.640,-1.506,2.170,-0.037,-1.871,0.348,1.350,-3.317,0.323,1.253,-3.744,-0.136,-0.146,-3.528,-1.467,-0.588,-3.920,-1.876,-1.869,-4.517,-0.943,-2.687,-4.724,0.351,-2.276,-4.348,0.785,-1.022,-5.322,1.112,-3.232,-5.474,0.144,-4.292,-4.956,-1.163,-3.955
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2C1c1ccc2c(c1)OCO2
pretrain
rdkit
train
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
0
0.942,3.407,-0.355,1.093,1.971,-0.464,0.790,1.294,-1.640,0.383,1.829,-2.665,0.843,-0.226,-1.482,-0.374,-0.735,-0.708,-0.807,0.106,0.518,0.224,0.659,1.330,1.383,1.199,0.730,2.401,0.104,0.367,3.435,-0.146,1.103,4.304,-1.164,0.683,5.444,-1.430,1.444,6.334,-2.439,1.064,6.089,-3.194,-0.083,4.954,-2.940,-0.852,4.072,-1.926,-0.464,2.859,-1.634,-1.250,2.566,-2.326,-2.220,2.094,-0.573,-0.801,-1.603,-0.832,1.447,-1.125,-1.861,2.246,-2.053,-2.660,2.922,-3.435,-2.433,2.786,-3.913,-1.393,1.986,-2.981,-0.600,1.351,-3.189,0.486,0.531,-4.285,1.013,-0.068,-5.465,0.731,0.040,-3.721,2.027,-1.017,-4.427,2.427,-2.280,-4.312,3.402,-1.139,-2.228,1.861,-1.014,-1.953,1.169,0.250
CN1C(=O)C2CC3(OC1C1=[N+]=C4[CH+]C=CC=C4C(=O)N12)c1ccccc1N1C(=O)C2(CC2)NC13
pretrain
rdkit
train
C[N+]1C(=O)[C@@H]2C[C@]3(O[C@H]1c1nc4ccccc4c(=O)n12)c1ccccc1[N+]1C(=O)C2(CC2)N[C@@H]13
0
-1.592,6.234,0.646,-0.634,5.339,1.389,-0.151,5.699,2.462,-0.332,4.121,0.807,0.539,3.185,1.527,0.243,1.723,1.152,0.440,1.489,-0.302,-0.251,0.339,-0.744,-1.555,0.229,-0.433,-2.209,-0.854,-0.875,-3.655,-1.007,-0.487,-3.898,-1.740,0.847,-3.322,-0.986,2.047,-3.390,-3.183,0.827,-1.662,-1.817,-1.629,-0.356,-1.689,-1.946,0.207,-2.811,-2.770,0.415,-0.610,-1.520,1.879,-0.471,-1.868,2.801,-1.456,-1.181,3.695,-2.230,-1.934,4.550,-3.135,-1.306,4.534,-3.267,0.082,3.673,-2.482,0.856,3.635,-2.640,2.348,2.807,-1.585,0.217,0.099,2.648,-1.164,-0.853,3.649,-0.485
CC(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2cccc(C)c2)CC1
pretrain
rdkit
train
CC(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2cccc(C)c2)CC1
0
4.358,1.103,2.102,3.917,0.330,1.070,4.795,-0.601,0.538,4.379,-1.412,-0.517,3.083,-1.290,-1.037,2.635,-2.442,-2.480,2.183,-0.354,-0.498,0.771,-0.141,-1.021,-0.261,-0.173,0.038,-0.286,-1.510,0.691,-1.628,-2.036,1.223,-2.578,-0.770,2.099,-2.570,0.505,0.783,-3.994,0.737,0.249,-4.010,1.248,-1.092,-2.986,2.208,-1.313,-1.611,1.543,-1.262,-1.609,0.251,-0.410,2.629,0.465,0.562
Oc1ccc(Br)c(CN2CCSC3COCCC32)c1
pretrain
rdkit
train
Oc1ccc(Br)c(CN2CCS[C@@H]3COCC[C@H]32)c1
0
5.213,1.350,2.173,5.184,0.161,1.394,3.954,-0.307,1.022,2.727,0.286,1.315,1.534,-0.300,0.869,1.550,-1.479,0.113,0.327,-2.126,-0.374,0.124,-3.434,-0.359,-1.102,-3.699,-0.910,-1.625,-2.556,-1.283,-3.071,-2.422,-2.231,-0.799,-1.510,-0.917,-0.974,-0.133,-1.201,-0.054,0.454,-2.088,-0.181,1.795,-2.438,-1.215,2.553,-1.901,-2.119,1.976,-1.005,-2.023,0.622,-0.628,-2.972,0.084,0.442,-4.447,0.325,0.098,-2.644,0.685,1.813,2.787,-2.077,-0.158,3.977,-1.492,0.287
COc1ccc(-c2nnc(S)n2-c2ccccc2C(C)C)cc1
pretrain
rdkit
train
COc1ccc(-c2nnc(S)n2-c2ccccc2C(C)C)cc1
0
-4.245,-4.282,-2.043,-4.142,-2.900,-2.357,-3.336,-2.141,-1.554,-2.562,-2.608,-0.493,-1.774,-1.720,0.249,-1.741,-0.352,-0.064,-0.870,0.603,0.741,-1.769,1.383,1.545,-1.735,2.740,1.433,-2.671,3.428,2.212,-2.731,4.820,2.175,-1.853,5.525,1.357,-0.919,4.835,0.581,-0.848,3.432,0.610,0.134,2.697,-0.200,0.130,1.352,-0.115,1.111,0.521,-0.929,1.778,-0.610,-0.151,1.646,-1.937,-0.583,2.255,-2.975,0.125,3.010,-2.714,1.269,3.547,-3.822,1.864,4.314,-3.612,3.044,3.158,-1.397,1.702,2.550,-0.353,0.996,2.167,1.388,-1.430,3.011,1.034,-2.469,3.351,2.248,-3.026,2.710,3.286,-2.570,1.882,2.725,-1.613,0.954,3.412,-1.047,-2.537,0.110,-1.123,-3.320,-0.780,-1.862
COc1ccc(C2Oc3ccccc3C3=C2C(c2ccc(OC)cc2)N2NC=NC2=N3)cc1
pretrain
rdkit
train
COc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1
0
3.529,-2.123,-6.043,3.508,-1.918,-4.901,3.480,-1.652,-3.492,2.782,-2.507,-2.630,2.750,-2.247,-1.258,3.411,-1.121,-0.755,3.372,-0.774,0.992,4.643,-0.177,1.342,2.881,-1.952,1.673,2.219,0.456,1.114,0.952,0.289,0.473,0.107,-0.765,0.809,-1.108,-0.909,0.130,-2.149,-2.291,0.532,-3.432,-2.086,-0.103,-1.365,-3.479,0.278,-2.362,-2.121,2.208,-3.162,-0.946,2.679,-4.670,-1.231,2.662,-4.990,-2.421,3.398,-4.306,-3.555,2.843,-2.790,-3.362,2.926,-1.494,-0.009,-0.868,-0.652,1.054,-1.192,0.560,1.210,-0.511,1.448,2.213,-0.845,0.955,3.499,-0.854,1.290,4.298,-1.947,0.851,5.621,-2.000,0.091,6.146,-0.953,-0.224,5.352,0.150,0.213,4.028,0.206,4.125,-0.271,-1.605,4.154,-0.537,-2.976
N#Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1
pretrain
rdkit
train
N#Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1
0
2.926,-1.313,5.244,2.113,-0.607,4.316,2.384,-0.792,2.989,3.384,-1.602,2.461,3.552,-1.702,1.074,2.722,-0.996,0.198,2.823,-1.044,-1.167,3.745,-1.969,-1.729,1.708,-0.172,0.718,0.763,0.608,-0.193,0.984,2.007,0.070,-0.031,2.733,0.617,0.300,4.037,0.992,-0.658,4.872,1.566,-1.957,4.404,1.777,-3.006,5.301,2.364,-2.283,3.099,1.377,-1.325,2.248,0.798,-1.668,0.882,0.371,-0.667,0.117,-0.112,-0.907,-1.305,-0.614,-0.742,-1.433,-2.120,-1.414,-0.586,-3.021,-1.245,-0.734,-4.400,-0.411,-1.733,-4.901,0.250,-2.587,-4.021,0.079,-2.434,-2.647,0.734,-3.271,-1.828,-2.249,-1.704,-0.230,-2.792,-2.974,-0.494,-4.049,-2.787,-0.182,-4.314,-1.520,0.232,-3.171,-0.770,0.205,-2.982,0.467,0.487,1.556,-0.084,2.118
COc1ccc(OC)c(C2Oc3ccc(C)cc3C3=C2C(c2ccccc2F)N2NC=NC2=N3)c1
pretrain
rdkit
train
COc1ccc(OC)c([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2F)N2N=CNC2=N3)c1
0
-16.179,-2.279,1.749,-14.842,-1.890,2.363,-13.644,-2.549,1.678,-13.459,-2.203,0.197,-13.311,-0.713,-0.131,-12.112,-0.059,0.560,-11.892,1.404,0.158,-11.505,1.574,-1.313,-11.070,2.997,-1.668,-9.745,3.468,-1.055,-8.533,2.618,-1.458,-8.072,1.646,-0.365,-7.302,2.349,0.757,-6.950,1.384,1.895,-6.024,2.045,2.874,-4.794,1.620,3.191,-4.037,2.338,4.086,-4.263,0.447,2.692,-3.459,0.496,1.578,-2.939,-0.737,1.163,-2.122,-0.820,0.034,-1.823,0.341,-0.671,-1.042,0.373,-1.848,-0.063,-0.563,-2.160,0.268,-1.523,-1.485,0.547,-0.204,-3.471,-0.046,0.753,-4.313,0.536,1.066,-5.544,-0.199,2.246,-6.561,1.703,0.431,-5.963,2.303,-0.523,-5.145,1.731,-0.824,-3.903,2.393,-1.793,-3.142,3.151,-1.230,-2.120,3.252,-0.033,-1.878,3.844,-2.330,-1.348,5.297,-1.942,-1.082,6.065,-3.050,-0.362,7.559,-2.739,-0.217,7.840,-1.518,0.662,9.330,-1.244,0.882,10.089,-0.963,-0.417,11.440,-0.274,-0.196,12.418,-1.087,0.657,13.771,-0.378,0.756,14.746,-1.156,1.644,16.158,-0.563,1.651,16.230,0.845,2.252,17.672,1.345,2.325,17.752,2.745,2.907,-2.351,1.573,-0.279,-3.164,1.653,0.852
CCCCCCCCCCCCCCC=C(O)Oc1ccc(OC(=O)c2cc(Cl)ccc2OC(=O)CCCCCCCCCCCCCCC)cc1
pretrain
rdkit
train
CCCCCCCCCCCCCC/C=C(/O)Oc1ccc(OC(=O)c2cc(Cl)ccc2OC(=O)CCCCCCCCCCCCCCC)cc1
0
-7.182,1.746,1.627,-6.363,0.489,1.671,-6.663,-0.519,2.592,-5.873,-1.664,2.658,-4.774,-1.804,1.808,-4.445,-0.805,0.882,-3.329,-1.013,0.049,-2.925,-0.366,-1.125,-3.824,0.029,-2.089,-3.290,0.621,-3.204,-1.973,0.815,-3.378,-1.158,0.385,-2.401,0.196,0.599,-2.640,1.365,0.357,-1.915,1.396,-0.213,-0.645,2.610,-0.435,0.027,3.850,-0.106,-0.536,5.041,-0.326,0.129,6.331,-0.389,-0.575,7.318,-1.273,0.208,7.577,-0.819,1.544,6.474,-0.107,2.124,5.098,-0.532,1.585,3.807,0.462,-1.815,2.596,0.688,-2.490,-1.600,-0.209,-1.284,-5.248,0.341,0.831
Cc1cccc(N=c2ccnc(Nc3ccc(N4CCOCC4)cc3)[nH]2)c1
pretrain
rdkit
train
Cc1cccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
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