Datasets:
hypnopump
/
unimol_pretrain

Dataset card Data Studio Files
xet
Community
1
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
8.184,0.693,1.147,7.386,0.529,0.049,7.874,0.402,-1.067,5.916,0.467,0.268,5.122,-0.124,-0.723,3.733,-0.208,-0.567,3.126,0.306,0.578,1.789,0.292,0.859,0.925,-0.282,-0.114,-0.536,-0.226,0.352,-0.852,0.050,1.510,-1.498,-0.497,-0.608,-1.249,-1.074,-1.922,-2.532,-1.817,-2.253,-3.598,-0.952,-1.598,-2.936,-0.497,-0.286,-3.473,0.856,0.199,-4.852,0.767,0.642,-5.287,0.537,1.916,-6.661,0.545,1.856,-6.957,0.790,0.503,-5.857,0.923,-0.243,3.918,0.907,1.561,5.306,0.994,1.411
NC(=O)c1ccc(OCC(=O)N2CCCC2Cn2cccn2)cc1
pretrain
rdkit
train
NC(=O)c1ccc(OCC(=O)N2CCC[C@@H]2Cn2cccn2)cc1
0
-6.663,2.416,-0.491,-5.156,2.441,-0.492,-4.555,3.483,-0.760,-4.496,1.256,-0.194,-5.129,0.112,0.460,-4.556,-1.207,-0.052,-3.052,-1.214,-0.004,-2.354,-2.426,0.031,-0.956,-2.445,0.043,-0.231,-1.255,0.008,1.179,-1.179,0.017,2.086,-2.233,0.038,1.776,-3.420,0.032,3.501,-1.810,0.064,4.064,-0.516,0.246,5.430,-0.690,0.185,6.461,0.292,0.307,7.834,0.115,0.252,8.428,1.389,0.426,7.389,2.273,0.579,6.199,1.624,0.509,5.673,-2.015,-0.020,4.486,-2.711,-0.092,-0.933,-0.042,-0.039,-2.339,-0.008,-0.053,-3.042,1.330,-0.099
CC(=O)N1CCc2ccc(NC(=O)C3=CC(=C4C=CC=[O+]4)O[N]3)cc2C1
pretrain
rdkit
train
CC(=O)[N+]1CCc2ccc(NC(=O)c3cc(-c4ccco4)on3)cc2C1
0
5.639,-0.398,-0.985,4.496,-1.103,-0.691,4.535,-2.411,-0.852,5.326,-3.506,-1.260,3.853,-3.642,-0.760,3.435,-0.351,-0.210,2.305,-0.998,0.485,1.482,0.050,1.226,0.795,1.047,0.237,0.643,2.399,1.005,0.049,3.538,0.214,0.102,4.930,0.792,0.926,4.590,-0.416,-0.578,0.526,-0.145,-1.125,0.706,-1.357,-2.374,0.101,-1.246,-2.462,-0.376,0.030,-3.716,-1.078,0.414,-4.911,-0.115,0.453,-6.226,-0.834,0.174,-6.168,-2.161,0.683,-5.269,-2.995,-0.049,-4.008,-2.264,-0.505,-1.389,-0.135,0.747,1.695,1.199,-1.025,3.174,1.014,-0.709
OC(=C1CC1)N1CCC(CC2CC2)(C2=NOC(C3CCOCC3)=[N+]2)CC1
pretrain
rdkit
train
OC(=C1CC1)[N+]1CCC(CC2CC2)(c2noc(C3CCOCC3)n2)CC1
0
-4.167,-3.496,-2.209,-4.055,-2.207,-1.450,-3.198,-1.197,-1.902,-3.062,-0.007,-1.182,-3.770,0.178,0.012,-3.657,1.454,0.757,-2.697,1.639,1.693,-1.661,0.619,2.081,-0.817,1.116,3.017,-1.521,-0.568,1.632,-0.441,-1.402,2.152,0.836,-1.215,1.332,0.652,-1.637,-0.136,1.859,-1.626,-0.976,2.366,-0.272,-1.258,3.815,-0.255,-1.803,4.748,-0.864,-0.837,6.082,-0.494,-0.774,6.728,0.133,-1.854,8.078,0.508,-1.801,8.823,0.262,-0.654,8.211,-0.357,0.429,9.121,-0.665,1.860,6.864,-0.730,0.370,4.176,-1.862,0.084,2.923,-2.539,-0.523,-2.572,2.859,2.415,-3.383,3.934,2.239,-3.233,4.965,2.882,-4.446,3.786,1.230,-5.313,4.869,1.003,-6.328,4.767,0.056,-6.477,3.586,-0.663,-5.613,2.510,-0.436,-4.580,2.593,0.516,-4.619,-0.835,0.472,-4.756,-2.023,-0.252
Cc1ccc(C2=C(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)[O+]C(=O)c3ccccc32)cc1
pretrain
rdkit
train
Cc1ccc(-c2c(/C(O)=N/CCC[N+]3CCN(c4cccc(Cl)c4)CC3)oc(=O)c3ccccc23)cc1
0
-5.772,0.042,0.363,-4.297,0.032,-0.078,-4.164,0.917,-1.335,-3.427,0.577,1.079,-2.008,0.477,0.782,-1.419,-1.007,0.469,-1.333,-1.993,1.587,0.015,-0.840,-0.386,1.113,-0.273,0.203,1.083,0.276,1.293,2.217,-0.372,-0.624,3.541,0.016,-0.332,4.464,-0.015,-1.387,5.800,0.348,-1.181,6.218,0.739,0.095,7.618,1.120,0.319,7.951,1.455,1.464,8.386,1.084,-0.654,5.310,0.766,1.158,3.976,0.401,0.939,-2.449,-1.535,-0.704,-3.875,-1.423,-0.389
CC1(C)CNP(=O)(N=C(O)Nc2ccc([N+](=O)[O-])cc2)NC1
pretrain
rdkit
train
CC1(C)CNP(=O)(NC(=O)Nc2ccc([N+](=O)[O-])cc2)NC1
0
4.697,-2.364,-1.629,3.835,-1.235,-1.614,4.559,-0.016,-1.795,3.600,1.178,-1.710,3.147,1.447,-0.334,4.056,2.155,0.458,3.711,2.568,1.869,5.169,2.481,0.019,1.961,0.944,0.213,1.568,1.042,1.461,0.339,0.427,1.660,-0.222,0.455,3.038,-0.216,-0.142,0.524,-1.455,-0.854,0.324,-2.154,-0.988,1.469,-1.840,-1.297,-0.814,-3.082,-2.038,-0.984,-4.282,-1.135,-1.144,-4.335,-0.295,-2.272,-5.417,0.561,-2.484,-6.466,0.593,-1.570,-6.429,-0.226,-0.443,-5.344,-1.084,-0.229,-5.359,-2.042,1.209,0.849,0.118,-0.797
COCCN(C(C)=O)c1nc(C)c(C(O)=NCc2ccccc2Cl)s1
pretrain
rdkit
train
COCCN(C(C)=O)c1nc(C)c(/C(O)=N/Cc2ccccc2Cl)s1
0
7.523,4.107,0.654,6.323,3.180,0.534,5.505,3.480,-0.723,4.287,2.567,-0.857,4.723,1.227,-1.115,4.139,0.239,-0.372,3.936,0.337,1.006,3.416,-0.744,1.727,3.109,-1.943,1.081,2.603,-3.108,1.811,1.353,-3.288,2.283,1.034,-4.609,2.855,1.836,-5.527,2.967,-0.272,-4.753,3.203,-1.274,-4.126,2.511,-2.280,-4.791,2.264,-1.019,-2.817,2.103,-2.098,-1.979,1.615,-3.446,-2.246,1.913,-4.488,-1.446,1.417,-4.208,-0.349,0.610,-5.119,0.505,0.057,-6.497,0.168,0.203,-7.313,1.174,-0.572,-8.128,2.103,0.089,-8.874,3.031,-0.639,-8.811,3.041,-2.032,-8.002,2.125,-2.699,-7.255,1.197,-1.974,-2.879,-0.054,0.323,-1.840,-0.857,0.811,0.264,-2.276,2.226,0.519,-1.084,2.370,3.344,-2.057,-0.292,3.841,-0.969,-1.013,4.090,-1.178,-2.345,3.118,-0.513,-3.159,3.295,-0.995,-4.588
CCCCOc1ccc(C=C2C(=O)N(c3ccc(OCc4ccccc4)cc3)C(=O)N=C2O)cc1OCC
pretrain
rdkit
train
CCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1OCC
0
-3.609,1.920,-0.329,-3.318,0.421,-0.116,-3.976,-0.395,-1.246,-3.964,-0.005,1.219,-1.816,0.179,-0.105,-1.019,-0.331,0.898,0.244,-0.312,0.339,1.409,-0.786,1.098,1.383,-1.351,2.203,2.660,-0.573,0.510,3.875,-1.016,1.157,4.945,-0.891,0.089,4.492,0.341,-0.668,4.912,1.451,-0.010,5.034,0.376,-1.902,2.972,0.239,-0.674,0.190,0.152,-0.932,-1.084,0.487,-1.194
CC(C)(C)c1cc(C(=O)N2CCC(F)(F)C2)[n-]n1
pretrain
rdkit
train
CC(C)(C)c1cc(C(=O)N2CCC(F)(F)C2)[n-]n1
0
5.573,-1.168,0.257,4.386,-0.920,0.902,3.806,0.217,0.267,2.518,0.896,0.601,1.422,-0.079,0.661,0.292,0.455,1.430,-0.977,-0.368,1.225,-1.448,-0.342,-0.249,-0.267,-0.025,-1.195,1.036,-0.612,-0.655,-1.896,-1.710,-0.509,-2.809,-1.858,-1.606,-4.129,-1.137,-1.324,-3.811,0.270,-0.949,-4.927,1.539,-1.087,-3.788,2.664,-0.485,-2.581,2.069,-0.184,-2.585,0.661,-0.447,4.705,0.577,-0.718,5.775,-0.258,-0.729
c1cc(CN2CCC3(CC2)OCCc2sccc23)co1
pretrain
rdkit
train
c1cc(CN2CCC3(CC2)OCCc2sccc23)co1
0
7.691,0.157,1.272,6.297,-0.115,1.329,5.518,0.433,0.346,5.969,1.226,-0.710,5.061,1.730,-1.646,3.702,1.436,-1.530,3.241,0.630,-0.488,1.871,0.364,-0.360,1.412,-0.742,-0.840,2.193,-1.648,-1.463,-0.034,-1.137,-0.742,-0.257,-2.200,0.318,-1.695,-1.982,0.720,-2.345,-2.828,1.316,-2.067,-0.689,0.322,-3.373,-0.126,0.437,-4.479,-1.001,0.466,-5.805,-0.544,0.515,-6.942,-1.522,0.503,-6.044,0.825,0.510,-4.973,1.715,0.503,-3.635,1.263,0.489,-2.579,2.331,0.594,-0.944,-0.010,-0.279,4.154,0.145,0.453
COc1cccc(N=C(O)C2CC(=O)N(c3cc(C)ccc3C)C2)c1
pretrain
rdkit
train
COc1cccc(/N=C(\O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)c1
0
-2.448,-1.755,-1.761,-1.424,-1.724,-1.085,-1.353,-0.952,0.177,-2.488,-0.208,0.546,-2.477,0.535,1.731,-3.658,1.319,2.114,-3.636,1.890,3.214,-4.603,1.366,1.316,-1.347,0.538,2.555,-0.221,-0.203,2.184,-0.205,-0.948,0.992,1.293,-1.860,0.639,2.129,-0.730,-0.453,1.390,-0.046,-1.345,2.064,0.774,-2.174,3.429,0.926,-2.146,4.087,0.179,-1.199,3.465,-0.654,-0.344
O=Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1
pretrain
rdkit
train
O=Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1
0
-2.485,-2.907,2.381,-1.234,-2.135,2.763,-1.479,-0.643,2.964,-1.792,-0.016,1.722,-3.069,0.365,1.414,-4.148,0.333,2.292,-5.413,0.767,1.870,-5.627,1.250,0.570,-6.900,1.692,0.180,-7.132,2.171,-1.113,-6.093,2.212,-2.030,-4.822,1.776,-1.654,-4.552,1.287,-0.347,-3.270,0.834,0.090,-2.125,0.830,-0.842,-1.203,1.794,-0.935,-1.098,3.263,-0.052,0.392,3.733,-0.855,0.989,4.764,-0.592,0.736,2.795,-1.789,1.919,2.950,-2.619,3.136,2.222,-2.040,4.216,2.798,-1.957,2.904,0.885,-1.760,3.790,-0.050,-1.185,5.093,0.244,-0.798,5.909,-0.749,-0.238,5.429,-2.044,-0.035,6.321,-3.113,0.552,6.835,-4.069,-0.515,4.119,-2.336,-0.417,3.310,-1.348,-0.992,-0.065,1.688,-1.877,0.161,0.719,-2.592
CCCOc1ccc2ccccc2c1C=C1SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O
pretrain
rdkit
train
CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O
0
-4.322,1.180,-0.555,-3.686,-0.087,-1.059,-3.921,-0.472,-2.391,-3.347,-1.629,-2.918,-2.524,-2.417,-2.123,-2.279,-2.048,-0.801,-2.854,-0.888,-0.248,-2.523,-0.545,1.190,-1.231,0.090,1.321,-0.034,-0.595,1.179,0.870,0.339,1.251,2.230,0.151,1.148,2.764,-1.190,0.920,3.122,-1.456,-0.557,1.888,-1.471,-1.461,3.867,-2.788,-0.677,3.147,1.219,1.233,4.362,1.052,1.142,2.522,2.513,1.436,3.382,3.970,1.572,1.929,4.865,1.765,0.811,4.056,1.725,1.163,2.694,1.535,0.371,1.580,1.438,-0.997,1.464,1.483,-1.833,2.341,1.633
Cc1ccccc1Cn1nc2n(CC(C)C)c(=O)c3sccc3n2c1=O
pretrain
rdkit
train
Cc1ccccc1Cn1nc2n(CC(C)C)c(=O)c3sccc3n2c1=O
0
0.669,2.498,0.522,0.780,1.276,0.476,2.156,0.728,0.352,3.046,1.367,-0.540,4.349,0.890,-0.708,4.727,-0.208,0.035,3.868,-0.815,0.921,2.576,-0.370,1.111,4.444,-1.868,1.561,5.759,-1.862,0.968,5.947,-0.807,0.002,-0.397,0.310,0.554,-0.505,-0.624,-0.701,0.134,-1.987,-0.520,1.063,-2.447,-1.466,1.680,-3.690,-1.314,1.373,-4.492,-0.218,0.446,-4.055,0.724,-0.170,-2.812,0.575,-2.005,-0.640,-1.043,-2.762,-1.915,-1.385,-4.500,-1.421,-1.084,-4.044,0.013,-0.038,-2.625,-0.135,0.177,-1.793,0.969,0.681,-2.148,1.221,2.185,-2.017,0.455,3.127,-2.681,2.503,2.269,-2.629,3.156,1.048,-3.016,4.458,0.799,-2.849,4.939,-0.501,-2.300,4.117,-1.498,-2.095,4.741,-3.090,-1.916,2.800,-1.225,-2.095,2.317,0.063
O=C(c1ccc2c(c1)OCO2)C1C(c2ccccc2)C2CSCN2C12C(O)=Nc1ccc(Cl)cc12
pretrain
rdkit
train
O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(Cl)cc12
0
-2.506,0.346,-1.658,-2.952,0.336,-0.521,-2.332,0.798,0.624,-1.059,1.320,0.378,-0.926,2.715,0.225,0.335,3.277,0.017,1.411,2.410,-0.015,1.274,1.032,0.154,0.041,0.456,0.361,2.472,0.358,0.095,3.442,1.329,-0.127,4.756,1.110,-0.271,5.385,-0.218,-0.213,5.215,-1.014,0.932,5.820,-2.270,1.027,6.610,-2.745,-0.017,6.797,-1.964,-1.157,6.192,-0.706,-1.255,6.466,0.202,-2.703,2.830,2.682,-0.205,3.363,3.758,-0.369,-4.301,-0.203,-0.185,-5.083,-0.717,-1.231,-6.357,-1.237,-0.980,-6.854,-1.244,0.329,-8.190,-1.789,0.601,-8.589,-1.775,1.774,-8.838,-2.230,-0.359,-6.083,-0.734,1.384,-4.809,-0.215,1.124
O=C(Oc1ccc2c(c1)OC(=Cc1ccccc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1
pretrain
rdkit
train
O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)c1ccc([N+](=O)[O-])cc1
0
7.983,-0.836,-0.821,6.669,-0.605,-0.772,5.688,-1.204,-1.639,4.438,-0.807,-1.373,4.343,0.127,-0.272,3.216,0.696,0.209,3.292,1.637,1.222,1.914,0.423,-0.212,0.920,1.520,-0.242,-0.128,1.322,0.840,-0.921,0.036,0.576,-0.128,-0.992,-0.240,1.352,-0.910,0.106,-2.151,0.369,-0.190,-3.065,0.092,0.705,-4.511,0.225,0.387,-5.472,0.212,1.406,-6.828,0.333,1.090,-7.225,0.469,-0.240,-6.265,0.489,-1.251,-6.809,0.679,-3.052,-4.911,0.371,-0.947,-2.631,-0.329,1.942,-1.253,-0.558,1.850,5.941,0.492,0.374
C=c1ccc(=C(O)N2CCC3(CC2)[N-][C+](c2cccc(Br)c2)N[O+]3)s1
pretrain
rdkit
train
C=c1cc/c(=C(/O)N2CCC3(CC2)N=C(c2cccc(Br)c2)[NH+]O3)s1
0
-3.993,2.858,-2.066,-3.528,2.596,-0.748,-2.852,1.425,-0.551,-2.491,1.176,0.776,-1.788,0.019,1.117,-1.434,-0.895,0.126,-0.711,-2.070,0.488,0.772,-2.122,0.422,1.373,-1.495,1.672,1.305,-1.677,-0.933,1.051,-2.600,-1.892,1.913,-0.627,-1.373,2.240,0.447,-0.546,1.350,1.507,-0.374,1.690,2.602,0.425,2.945,2.668,1.047,3.286,3.856,1.901,3.853,1.620,0.833,5.429,1.633,1.541,3.507,0.526,0.034,-1.575,-3.471,0.847,-1.518,-4.353,-0.698,-0.802,-4.236,1.805,-2.959,-3.140,1.110,-1.797,-0.658,-1.200,-2.504,0.502,-1.539
COc1ccc(N(C(C)C(O)=Nc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
pretrain
rdkit
train
COc1ccc(N([C@H](C)/C(O)=N\c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1
0
-1.145,-3.548,-0.691,-1.734,-3.034,0.596,-1.696,-3.734,1.608,-2.402,-1.740,0.605,-3.633,-1.557,1.213,-4.534,-2.452,1.974,-4.074,-0.290,1.026,-3.115,0.380,0.331,-2.030,-0.456,0.062,-0.901,0.111,-0.594,-0.981,1.468,-1.004,-2.106,2.284,-0.743,-2.200,3.640,-1.124,-3.335,4.404,-0.829,-4.405,3.835,-0.143,-4.344,2.500,0.249,-3.201,1.733,-0.053,0.082,2.089,-1.629,1.091,1.210,-2.120,1.534,0.200,-1.162,2.112,0.774,0.064,3.481,1.436,-0.151,4.519,0.541,-0.830,4.817,-0.671,-0.096,5.625,-0.777,1.000,5.602,-2.114,1.325,4.811,-2.815,0.452,4.357,-1.921,-0.397,0.373,-0.648,-0.870
CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCn2ccnc2)C1
pretrain
rdkit
train
CC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCn2ccnc2)C1
0
-4.175,-0.309,1.501,-3.189,-0.542,0.349,-3.740,-0.064,-1.007,-4.921,-0.831,-1.420,-5.864,-1.426,-1.740,-1.865,0.065,0.614,-1.793,1.391,1.219,-0.727,-0.637,0.203,-0.763,-1.633,-0.518,0.670,-0.136,0.641,0.822,0.401,1.725,1.626,-0.448,-0.304,3.001,-0.136,-0.287,3.821,-0.856,-1.166,3.272,-1.785,-1.965,5.195,-0.648,-1.235,5.773,0.313,-0.415,7.469,0.589,-0.485,4.985,1.065,0.451,3.607,0.843,0.505,2.893,1.656,1.292
CC(CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F
pretrain
rdkit
train
C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F
0
-5.005,-3.441,-1.932,-4.922,-2.029,-1.795,-4.002,-1.538,-0.912,-3.951,-0.141,-0.839,-3.061,0.497,0.027,-2.215,-0.273,0.823,-1.088,0.547,1.935,-1.899,1.407,2.769,-0.226,-0.475,2.492,-0.178,1.472,0.847,0.944,0.774,0.182,2.154,0.541,1.088,2.453,1.309,2.005,2.974,-0.520,0.837,2.744,-1.598,-0.097,3.981,-2.436,-0.283,5.126,-1.883,-0.878,6.271,-2.657,-1.067,6.286,-3.992,-0.663,5.158,-4.550,-0.065,4.010,-3.777,0.127,0.090,2.873,1.227,-0.887,3.815,0.562,-0.742,4.147,-0.794,-1.644,5.015,-1.412,-2.708,5.549,-0.684,-2.873,5.214,0.659,-1.969,4.349,1.280,-2.258,-1.668,0.764,-3.152,-2.298,-0.108
COc1ccc(S(=O)(=O)N(CC(O)=NCc2ccccc2)Cc2ccccc2)cc1
pretrain
rdkit
train
COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1
0
-3.452,-4.414,-0.114,-2.686,-3.214,-0.205,-3.414,-2.068,-0.036,-4.621,-2.058,0.179,-2.579,-0.861,-0.134,-1.188,-0.971,-0.279,-0.634,0.213,-0.308,0.724,0.345,-0.435,1.441,1.514,-0.499,1.014,2.661,-0.506,2.908,1.266,-0.630,3.490,1.822,-1.705,4.814,1.618,-1.995,5.663,0.835,-1.246,6.831,0.657,-1.568,5.079,0.223,-0.022,5.894,-0.551,0.813,5.369,-1.092,1.984,4.039,-0.850,2.324,3.224,-0.077,1.489,3.726,0.454,0.291,-1.690,1.526,-0.154,-3.041,0.455,-0.082,-4.453,0.986,0.058,-4.745,2.188,-0.847,-4.767,1.318,1.518
COC(=O)c1nc(N=C(O)c2cnc(O)c3ccccc23)sc1C(C)C
pretrain
rdkit
train
COC(=O)c1nc(NC(=O)c2c[nH]c(=O)c3ccccc23)sc1C(C)C
0
3.590,-2.454,-0.508,3.109,-1.370,-0.319,2.508,-0.030,-0.086,3.460,1.054,-0.621,4.598,1.203,0.230,1.131,0.062,-0.764,0.150,-0.595,0.225,-1.144,0.059,0.239,-1.445,1.284,0.778,-2.712,1.601,0.606,-3.254,0.532,-0.074,-4.548,0.267,-0.550,-5.614,1.139,-0.369,-4.767,-0.877,-1.232,-3.734,-1.731,-1.403,-4.006,-2.856,-2.084,-2.459,-1.589,-0.983,-2.292,-0.432,-0.324,0.857,-0.639,1.593,2.155,0.148,1.405,1.891,1.514,1.724
C#CC1(CO)CC(n2cnc3c(N)nc(F)nc32)CC1O
pretrain
rdkit
train
C#CC1(CO)CC(n2cnc3c(N)nc(F)nc32)CC1O
0
-1.999,1.027,-2.423,-1.589,0.826,-1.283,-0.642,1.786,-0.592,-1.129,2.078,0.832,-1.485,0.807,1.618,-1.275,-0.467,0.786,0.226,-0.843,0.672,1.101,0.333,0.477,2.469,-0.021,0.510,3.023,-0.515,1.692,4.370,-0.860,1.739,5.150,-0.698,0.604,4.558,-0.181,-0.545,5.405,-0.011,-1.798,6.646,0.494,-1.527,4.868,0.825,-2.732,5.630,-1.195,-2.440,3.234,0.148,-0.588,0.774,1.201,-0.672,-1.900,-0.295,-0.530,-2.672,-1.381,-1.116,-4.149,-1.316,-0.852,-4.740,-1.128,0.524,-4.881,-0.041,-0.506
O=C1C2CCC(CN(c3cccc(C(F)(F)F)n3)C2)N1CC1CC1
pretrain
rdkit
train
O=C1[C@H]2CC[C@H](CN(c3cccc(C(F)(F)F)n3)C2)N1CC1CC1
0
-2.749,-0.463,3.368,-2.059,-0.165,2.413,-0.722,-0.273,2.484,-2.560,0.355,1.123,-3.918,0.709,1.079,-4.486,1.220,-0.092,-3.712,1.383,-1.240,-2.364,1.031,-1.222,-1.798,0.522,-0.042,-0.400,0.150,-0.115,-0.044,-1.149,-0.360,-1.096,-2.146,-0.589,-1.689,-2.290,-1.855,-2.695,-3.234,-2.068,-3.111,-4.057,-1.025,-2.516,-3.947,0.229,-1.509,-3.004,0.444,1.308,-1.516,-0.412,2.318,-0.574,-0.230,3.738,-0.953,-0.282,4.256,-1.675,-1.371,5.606,-2.034,-1.420,6.461,-1.679,-0.381,5.969,-0.964,0.707,4.619,-0.604,0.756,1.927,0.743,-0.002,0.572,1.100,0.052,0.178,2.495,0.276,0.100,3.397,-0.800,-0.280,4.724,-0.592,-0.572,5.172,0.694,-0.476,4.299,1.774,-0.096,2.972,1.569
O=C(O)c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
pretrain
rdkit
train
O=C(O)c1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
0
-6.845,1.451,1.073,-7.018,0.563,-0.143,-6.237,-0.602,0.029,-5.659,-1.386,-1.257,-5.110,-2.746,-0.935,-4.487,-0.272,-2.055,-3.373,0.272,-1.195,-2.407,-0.589,-0.669,-1.383,-0.098,0.147,-1.315,1.260,0.460,-0.339,1.816,1.314,0.813,1.194,1.770,1.254,0.110,1.395,1.507,1.986,2.885,2.852,1.480,3.081,3.960,2.157,2.619,3.933,3.325,2.231,5.248,1.340,2.713,4.996,-0.039,2.379,6.110,-0.511,1.583,5.673,-0.921,0.247,4.376,-0.743,-0.194,3.979,-1.135,-1.408,4.949,-1.789,-2.297,4.645,-2.123,-3.435,6.192,-1.988,-1.771,6.620,-1.572,-0.539,7.783,-1.760,-0.183,7.168,0.614,1.580,8.029,0.462,2.725,6.288,1.844,1.724,6.999,3.000,2.155,-2.288,2.121,-0.057,-3.303,1.634,-0.885,-6.923,-1.425,-2.264,-6.835,-2.323,-3.360,-7.945,-2.005,-4.342
CCOP(=O)(Cc1ccc(NC(=O)CN=C(O)C2OC(n3ccc(O)nc3=O)C(O)C2O)cc1)OCC
pretrain
rdkit
train
CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
0
-6.392,-0.872,0.645,-5.752,-0.283,-0.600,-4.398,-0.779,-0.815,-3.245,-0.207,-0.308,-3.213,1.025,0.476,-3.297,2.268,-0.162,-3.255,3.446,0.585,-3.128,3.387,1.973,-3.040,2.152,2.614,-3.077,0.973,1.868,-2.183,-1.012,-0.699,-0.786,-0.769,-0.357,-0.390,-0.927,0.797,0.110,-0.317,-1.526,1.519,-0.045,-1.185,2.265,-1.245,-0.774,3.402,-0.987,0.248,4.126,0.259,-0.035,5.368,0.411,0.727,5.224,0.469,2.261,6.634,0.684,2.796,7.423,1.779,1.629,8.653,1.157,1.186,7.387,3.124,2.168,6.199,1.642,0.337,3.209,1.415,-0.038,1.708,1.076,-0.262,-2.705,-2.078,-1.491,-2.124,-3.183,-2.149,-2.935,-4.075,-2.858,-4.311,-3.884,-2.913,-4.913,-2.804,-2.261,-4.090,-1.909,-1.554
CCn1c(-c2ccccc2)c(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c2ccccc21
pretrain
rdkit
train
CCn1c(-c2ccccc2)c(C(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c2ccccc21
0
7.896,0.306,-0.365,6.684,0.765,0.431,5.655,-0.339,0.668,5.004,-0.851,-0.617,4.006,-1.828,-0.317,2.720,-1.413,-0.119,1.790,-2.445,0.008,0.436,-2.165,0.219,-0.010,-0.843,0.310,-1.389,-0.646,0.522,-2.070,0.554,0.632,-1.572,1.673,0.557,-3.583,0.356,0.832,-4.233,1.631,1.405,-4.663,2.602,0.313,-5.684,1.982,-0.636,-5.645,0.455,-0.664,-4.222,-0.099,-0.509,-4.218,-1.615,-0.593,-3.507,-2.364,0.062,-5.026,-2.114,-1.545,0.922,0.187,0.191,2.280,-0.095,-0.020
CCCCOc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1
pretrain
rdkit
train
CCCCOc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1
0
7.355,-1.076,0.911,6.067,-0.737,0.221,5.063,-1.705,0.081,3.877,-1.404,-0.589,3.689,-0.124,-1.114,2.191,0.257,-2.012,1.682,-1.012,-2.511,2.578,1.266,-2.988,0.959,0.974,-0.871,0.651,-0.120,0.189,1.424,-0.423,1.106,-0.583,-0.781,0.066,-0.491,-2.227,0.229,-1.669,-0.166,0.834,-3.061,-0.362,0.259,-3.219,-0.626,-1.116,-4.480,-0.791,-1.677,-5.612,-0.679,-0.878,-5.501,-0.388,0.487,-6.663,-0.262,1.266,-6.589,0.043,2.623,-5.350,0.229,3.218,-4.184,0.105,2.456,-4.221,-0.214,1.077,1.345,2.375,-0.309,0.535,3.029,-1.436,-0.196,1.693,-1.636,4.696,0.839,-1.017,5.882,0.530,-0.348
Cc1ccc([S+]([O])(=O)C2(C(=O)N(C)Cc3cccc4ccccc34)CCC2)cc1
pretrain
rdkit
train
Cc1ccc(S(=O)(=O)C2(C(=O)[N+](C)Cc3cccc4ccccc34)CCC2)cc1
0
-6.709,2.608,0.055,-5.981,2.176,-1.204,-4.598,2.001,-0.880,-3.814,1.678,-1.937,-4.180,1.515,-3.090,-2.427,1.459,-1.492,-1.720,2.363,-0.785,-2.227,3.726,-0.389,-0.420,2.125,-0.388,0.144,1.047,-0.818,1.802,0.655,-0.467,1.760,-0.741,-1.475,2.724,-1.622,-1.774,4.050,-1.601,-1.259,5.154,-2.316,-1.715,6.258,-1.993,-0.891,5.783,-1.111,0.053,6.388,-0.397,1.166,7.547,0.361,0.924,8.177,1.055,1.957,7.655,0.997,3.245,8.436,1.845,4.520,6.512,0.250,3.510,5.879,-0.445,2.476,4.492,-1.390,2.906,4.467,-0.863,-0.174,0.401,-0.889,-2.077,0.106,-1.759,-2.885,-0.426,0.101,-1.613,-1.845,0.139,-1.917,-2.605,-1.044,-1.308,-3.422,-1.825,-2.149,-4.152,-2.899,-1.641,-4.075,-3.212,-0.287,-3.271,-2.451,0.563,-2.553,-1.359,0.065,-1.719,-0.608,0.844,-2.138,-0.325,2.179,-1.213,-1.031,3.152
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2C1c1ccccc1OCC
pretrain
rdkit
train
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@H]1c1ccccc1OCC
0
1.797,1.734,-2.093,1.419,0.619,-1.178,0.245,-0.110,-1.201,0.341,-1.123,-0.230,-0.613,-2.143,0.070,-1.953,-2.052,0.180,-2.677,-3.316,0.427,-2.154,-4.266,0.993,-3.941,-3.366,-0.076,-4.584,-2.283,-0.337,-6.153,-2.552,-1.080,-4.105,-0.994,-0.165,-4.948,0.172,-0.205,-6.168,0.209,0.490,-6.977,1.350,0.459,-6.567,2.471,-0.256,-7.658,4.013,-0.297,-5.352,2.464,-0.935,-4.545,1.322,-0.903,-2.752,-0.807,0.123,-2.242,0.280,0.389,1.580,-1.008,0.381,2.121,-1.794,1.533,2.248,0.073,-0.201,3.557,0.531,0.131,3.795,1.912,0.309,5.074,2.377,0.633,6.081,1.446,0.768,5.851,0.102,0.596,4.603,-0.392,0.278,6.977,-0.642,0.767,7.939,0.388,1.074,7.377,1.717,1.075
Cc1cc(C=C2C(=O)[N+]=C(S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2
pretrain
rdkit
train
Cc1cc(/C=C2/C(=O)[N+]=C(S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2
0
6.959,1.020,-0.907,6.204,0.758,0.269,5.949,-0.639,0.429,5.098,-0.855,1.676,3.679,-0.307,1.521,2.939,-1.168,0.591,1.761,-0.769,0.271,1.227,0.361,0.763,0.925,-1.570,-0.699,0.781,-0.853,-2.028,-0.554,-0.155,-1.914,-0.914,0.706,-2.701,-1.235,-0.684,-0.805,-2.548,-0.334,-0.378,-3.212,-1.105,0.593,-4.495,-0.765,1.041,-5.134,0.355,0.528,-4.504,1.120,-0.453,-3.218,0.785,-0.891,-5.081,2.226,-1.025,-6.488,2.275,-0.768,-6.777,1.977,0.694,-6.378,0.642,1.026,-0.492,-1.778,-0.216
COCCCN=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
pretrain
rdkit
train
COCCC/N=C(\O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
0
-7.014,0.274,-0.622,-5.931,-0.162,0.328,-6.180,-0.694,1.404,-4.656,0.096,-0.117,-3.508,-0.116,0.750,-2.196,-0.080,-0.042,-0.992,-0.331,0.888,0.280,-0.399,0.135,1.420,-0.140,1.025,2.749,-0.555,0.425,2.935,-1.859,-0.061,4.162,-2.246,-0.598,5.211,-1.335,-0.646,6.382,-1.726,-1.166,5.063,-0.036,-0.166,6.226,0.906,-0.240,7.309,0.473,0.462,5.939,2.143,0.263,6.655,1.124,-1.513,3.824,0.348,0.375,0.244,0.493,-1.043,-0.761,1.647,-0.906,-2.110,1.207,-0.698
CC(O)=NCC1CN(Cc2ccc(F)c(C(F)(F)F)c2)CCO1
pretrain
rdkit
train
CC(=O)NC[C@@H]1CN(Cc2ccc(F)c(C(F)(F)F)c2)CCO1
0
6.880,0.326,0.458,5.921,-0.386,1.229,4.585,0.088,1.041,3.945,-0.482,-0.231,2.534,-0.077,-0.330,1.570,-1.142,0.038,0.149,-0.549,0.131,-0.864,-1.664,0.433,-2.194,-1.149,0.704,-3.183,-1.102,-0.259,-3.092,-1.642,-1.356,-4.374,-0.353,0.150,-5.547,-0.122,-0.611,-6.352,0.625,0.210,-7.696,1.213,0.076,-5.714,0.833,1.392,-4.472,0.224,1.363,-0.234,0.121,-1.091,0.768,0.929,-1.583,2.058,0.871,-1.223,2.937,1.783,-1.739
COCCN1CC(CNC(=O)c2cc(C)on2)OC=C1O
pretrain
rdkit
train
COCCN1C[C@H](CNC(=O)c2cc(C)on2)OC=C1O
0
1.459,6.272,-3.708,1.909,6.064,-2.375,1.551,4.888,-1.775,0.761,3.887,-2.338,0.476,2.722,-1.614,0.969,2.542,-0.310,0.707,1.277,0.482,-1.079,0.947,0.738,-0.916,-0.731,0.338,-1.862,-1.677,0.411,-3.248,-1.478,0.861,-3.501,-1.237,2.216,-4.809,-1.055,2.664,-5.879,-1.112,1.770,-7.106,-0.915,2.342,-8.231,-0.888,1.474,-5.633,-1.361,0.416,-4.323,-1.551,-0.046,-3.986,-1.806,-1.354,-5.040,-1.924,-2.298,0.450,-1.054,-0.166,0.820,-2.152,-0.561,1.226,0.088,-0.161,2.606,-0.010,-0.443,3.496,-0.079,0.621,3.215,0.236,1.775,4.877,-0.566,0.217,5.204,-1.916,0.804,6.087,-2.026,1.888,6.381,-3.275,2.439,5.793,-4.425,1.916,4.909,-4.327,0.842,4.613,-3.080,0.289,1.764,3.556,0.245,2.048,4.716,-0.482
COc1ccc(C2SC(=Cc3ccc(OC)cc3OC)C(=O)N2N=C(O)Cc2ccccc2)cc1
pretrain
rdkit
train
COc1ccc([C@H]2S/C(=C\c3ccc(OC)cc3OC)C(=O)N2NC(=O)Cc2ccccc2)cc1
0
-5.022,3.916,-3.056,-4.153,2.837,-2.706,-4.800,1.710,-2.314,-6.012,1.562,-2.270,-3.829,0.646,-1.932,-4.337,-0.595,-1.517,-3.471,-1.623,-1.131,-2.094,-1.405,-1.167,-0.966,-2.693,-0.672,-1.750,-3.834,-0.255,-0.020,-2.821,-1.762,-0.209,-2.007,0.648,-0.990,-1.595,1.831,-1.288,-2.719,2.759,-0.619,-3.251,3.841,-1.415,-4.316,4.321,-2.528,-4.354,3.519,-2.476,-3.373,2.583,1.204,-2.358,0.905,2.029,-1.106,0.887,2.461,-0.551,-0.256,3.255,0.665,-0.186,3.716,1.294,-1.352,4.475,2.459,-1.276,4.864,2.978,-2.483,5.707,4.120,-2.434,4.768,2.992,-0.023,4.301,2.362,1.137,3.538,1.188,1.083,3.119,0.625,2.241,2.398,-0.502,2.217,2.006,-1.078,3.235,-1.573,-0.177,-1.584,-2.441,0.849,-1.964
COC(=O)c1ccc([S+]([O])(=O)N(Cc2ccco2)Cc2cc3cc(OC)ccc3nc2O)cc1
pretrain
rdkit
train
COC(=O)c1ccc(S(=O)(=O)[N+](Cc2ccco2)Cc2cc3cc(OC)ccc3[n-]c2=O)cc1
0
-1.715,1.825,-0.617,-1.809,0.596,-0.491,-1.036,-0.284,0.182,-0.262,-1.164,0.855,0.807,-1.005,1.594,1.378,-2.173,2.163,1.409,0.242,1.848,2.729,0.605,1.488,3.460,-0.277,0.728,4.750,0.036,0.370,5.319,1.247,0.773,6.581,1.566,0.432,4.600,2.141,1.533,5.114,3.338,1.962,3.282,1.801,1.890,-2.992,-0.004,-1.208,-3.026,-1.308,-1.584,-4.151,-1.838,-2.199,-5.275,-1.039,-2.443,-5.221,0.272,-2.055,-4.072,0.791,-1.436
OC(=CN=C(O)c1ccccc1)Nc1ccc(F)c(F)c1
pretrain
rdkit
train
O=C(N/C=C(/O)Nc1ccc(F)c(F)c1)c1ccccc1
0
-5.221,-4.158,1.022,-3.785,-3.830,0.641,-3.438,-2.336,0.766,-4.229,-1.458,-0.229,-3.938,0.041,-0.036,-2.473,0.328,0.146,-1.581,-0.687,0.425,0.007,-0.131,0.586,-0.436,1.478,0.298,0.489,2.513,0.302,1.852,2.570,0.459,2.421,3.661,0.499,2.704,1.379,0.547,3.095,0.787,-0.653,3.916,-0.325,-0.596,4.374,-1.047,-1.802,3.573,-1.162,-2.952,4.029,-1.837,-4.089,5.294,-2.419,-4.098,6.108,-2.346,-2.965,7.482,-2.947,-2.966,5.644,-1.656,-1.834,4.360,-0.816,0.589,4.001,-0.224,1.741,4.475,-0.753,2.934,4.148,-0.196,4.173,3.327,0.922,4.222,2.875,1.689,5.888,2.836,1.477,3.044,3.165,0.904,1.790,-1.810,1.620,0.103,-2.426,2.937,-0.110,-1.768,3.965,-0.225,-3.788,2.898,-0.146,-4.462,4.155,-0.338,-4.609,4.867,1.001,-5.828,3.842,-0.935,-1.918,-2.141,0.552
CCC1CCc2c(sc(N=C(O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C(=O)OC(C)C)C1
pretrain
rdkit
train
CC[C@@H]1CCc2c(sc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc34)c2C(=O)OC(C)C)C1
0
-6.949,-1.122,2.670,-6.969,0.381,2.437,-6.937,0.766,0.954,-5.679,0.417,0.299,-4.601,1.287,0.494,-4.638,2.313,1.166,-3.429,0.868,-0.178,-2.193,1.438,-0.246,-1.419,0.623,-1.038,0.061,0.884,-1.391,0.898,0.090,-2.192,2.128,0.605,-2.296,2.069,1.722,-1.549,3.239,2.570,-1.445,4.271,2.148,-0.402,3.782,2.147,1.040,4.790,1.258,1.733,4.946,1.261,2.944,5.404,0.464,0.750,6.335,-0.588,0.975,6.918,-0.804,2.234,7.838,-1.841,2.446,8.192,-2.682,1.399,7.622,-2.478,0.152,7.955,-3.286,-0.863,6.707,-1.449,-0.067,4.849,0.749,-0.558,0.839,1.944,-0.992,-2.107,-0.422,-1.463,-3.347,-0.264,-0.924,-4.426,-1.101,-1.076,-4.334,-2.297,-1.907,-4.691,-2.008,-3.357,-5.645,-0.763,-0.476,-6.647,-1.470,-0.619
CCCn1c(=O)c2nc(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)[nH]c2n(CC)c1=O
pretrain
rdkit
train
CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5cccc(F)c5)C4)c3)nc2n(CC)c1=O
0
-2.471,3.436,0.399,-3.003,2.928,-0.939,-3.038,1.390,-1.087,-1.739,0.819,-0.750,-0.682,0.831,-1.633,-0.764,1.259,-2.778,0.600,0.256,-1.138,1.473,-0.316,-2.069,2.685,-0.868,-1.649,3.050,-0.845,-0.295,4.361,-1.458,0.160,5.529,-0.917,-0.556,6.753,-1.656,-0.213,7.284,-1.021,1.065,6.683,0.377,1.091,5.836,0.469,-0.170,2.176,-0.259,0.632,0.961,0.294,0.215,-4.137,0.636,-0.344,-5.118,1.254,0.441,-6.105,0.497,1.084,-6.147,-0.891,0.950,-7.162,-1.503,1.632,-7.257,-2.916,1.509,-5.192,-1.521,0.158,-4.204,-0.764,-0.485
CCC(NC(=O)c1ccc(CN2CCCC2)cc1)c1ccc([O+]C)cc1
pretrain
rdkit
train
CC[C@@H](NC(=O)c1ccc(C[N+]2CCCC2)cc1)c1ccc(OC)cc1
0
6.117,-0.384,-0.801,5.647,-0.532,0.534,4.363,-0.122,0.790,3.489,0.456,-0.131,2.199,0.826,0.274,1.296,1.437,-0.719,0.087,1.790,-0.420,-0.559,2.338,-1.522,-1.830,2.501,-1.343,-2.529,3.033,-2.364,-2.671,2.160,-0.143,-3.275,0.778,-0.237,-4.511,0.586,-0.897,-5.074,-0.689,-1.014,-4.381,-1.748,-0.470,-3.176,-1.573,0.167,-2.596,-0.329,0.298,-2.654,-2.744,0.623,-3.675,-3.674,0.208,-4.772,-3.050,-0.494,1.775,0.621,1.591,2.647,0.045,2.512,2.103,-0.196,4.131,3.934,-0.322,2.111,4.805,-0.888,3.009
COc1cc(C=NN=C(O)Cc2ccc3c(c2)OCO3)cc(Cl)c1O
pretrain
rdkit
train
COc1cc(/C=N/N=C(/O)Cc2ccc3c(c2)OCO3)cc(Cl)c1O
0
4.240,-1.197,-1.967,3.471,-0.602,-0.827,2.072,-0.527,-0.862,1.361,0.054,0.201,-0.101,0.140,0.148,-0.820,1.061,-0.532,-0.169,2.163,-1.339,-2.219,1.038,-0.522,-2.905,2.001,-1.257,-2.957,0.052,0.141,-4.459,0.126,0.001,-2.342,-0.910,0.859,-2.888,-2.055,1.640,-0.891,-0.840,0.879,-0.192,-1.798,1.685,2.059,0.569,1.301,3.452,0.509,1.335,4.144,-0.068,0.274,5.483,-0.105,0.320
Cc1cc(-c2c(C)n(O)c(C)c(C)[n+]2=O)ccc1F
pretrain
rdkit
train
Cc1cc(-c2c(C)n(O)c(C)c(C)[n+]2=O)ccc1F
0
-1.941,-3.638,-0.737,-2.192,-2.445,-0.006,-3.433,-1.869,-0.126,-4.416,-2.315,-1.009,-5.645,-1.659,-1.085,-5.917,-0.538,-0.293,-7.158,0.113,-0.403,-7.447,1.245,0.359,-6.497,1.737,1.242,-5.261,1.094,1.365,-4.935,-0.059,0.610,-3.686,-0.751,0.705,-2.613,-0.301,1.685,-1.900,0.883,1.197,-0.714,1.193,2.018,-0.442,2.719,1.926,-0.032,3.197,0.521,0.941,2.237,-0.065,1.202,0.963,0.391,2.186,0.447,-0.491,2.846,-0.870,-0.447,2.624,-1.712,0.418,3.753,-1.043,-1.470,4.656,-2.158,-1.534,5.986,-1.811,-0.922,7.042,-1.350,-1.714,8.241,-1.023,-1.099,8.452,-1.115,0.231,7.414,-1.548,0.980,6.180,-1.901,0.459,2.501,1.357,-1.444,1.721,2.422,-1.165,1.792,3.594,-2.004,0.546,0.375,1.594
COc1ccc2ccccc2c1CNC1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1
pretrain
rdkit
train
COc1ccc2ccccc2c1CN[C@@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1
0
2.284,-2.751,1.652,2.605,-1.573,0.745,2.267,-0.292,1.375,3.323,0.357,2.154,4.257,1.100,1.242,3.995,2.215,0.463,5.138,2.650,-0.270,6.222,1.853,-0.010,7.797,2.015,-0.674,5.897,0.609,1.089,1.048,0.379,1.257,0.899,1.510,1.715,0.061,-0.326,0.605,-1.222,0.129,0.231,-1.632,1.451,0.304,-2.921,1.811,-0.099,-3.843,0.866,-0.596,-5.188,1.408,-0.990,-3.434,-0.481,-0.682,-4.246,-1.553,-1.163,-5.538,-1.598,-1.626,-5.851,-2.829,-1.963,-4.740,-3.577,-1.708,-3.765,-2.825,-1.225,-2.121,-0.822,-0.267
CCN(Cc1ccc(Cl)s1)C(O)=Nc1ccc(C)c(-n2cnnn2)c1
pretrain
rdkit
train
CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(C)c(-n2cnnn2)c1
0
6.125,-1.320,0.893,5.538,-0.598,2.098,4.021,-0.753,2.196,3.400,-0.064,1.075,2.128,-0.027,0.944,1.253,-0.604,1.790,1.414,0.652,-0.156,0.282,0.038,-0.712,-0.407,0.667,-1.753,-1.830,-0.113,-2.469,-1.868,-1.491,-2.036,-1.873,0.248,-3.869,-3.089,0.694,-1.738,-3.355,0.562,-0.307,-4.759,0.004,-0.066,-4.924,-1.457,-0.456,-6.077,-1.874,0.421,-5.783,-1.123,1.702,-5.091,0.080,1.334,0.031,1.892,-2.265,1.158,2.503,-1.714,1.856,1.879,-0.673,2.910,2.551,-0.112,4.086,2.392,-0.908
CCCN=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1OC
pretrain
rdkit
train
CCC/N=C(\O)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1OC
0
3.326,1.749,0.156,2.453,0.859,0.841,2.390,-0.416,0.194,1.535,-1.416,1.010,2.313,-1.789,2.288,0.166,-0.830,1.460,-0.482,0.007,0.455,-1.831,-0.065,0.185,-2.555,-0.929,0.673,-2.355,1.008,-0.790,-2.183,2.405,-0.175,-1.595,0.920,-2.122,-3.851,0.768,-1.058,1.425,-2.664,0.290,0.482,-2.705,-0.772
COCC(C)(CN=C(O)C(C)(C)C)OC
pretrain
rdkit
train
COC[C@@](C)(CNC(=O)C(C)(C)C)OC
0
-1.811,-1.614,0.406,-2.474,-0.584,0.310,-1.852,0.796,0.455,-0.330,0.771,0.621,0.402,0.410,-0.671,1.888,0.560,-0.487,2.357,1.814,-0.655,2.644,-0.437,-0.169,4.014,-0.206,-0.001,4.537,-0.025,1.281,5.906,0.181,1.465,6.764,0.196,0.363,8.446,0.459,0.657,6.248,-0.003,-0.923,7.250,-0.006,-2.332,4.877,-0.211,-1.100,-3.943,-0.684,0.047,-4.781,0.439,0.028,-6.148,0.290,-0.225,-6.685,-0.975,-0.459,-5.859,-2.096,-0.440,-4.493,-1.952,-0.187
O=C(CCCC(O)=Nc1ccc(Cl)c(Cl)c1)c1ccccc1
pretrain
rdkit
train
O=C(CCC/C(O)=N/c1ccc(Cl)c(Cl)c1)c1ccccc1
0
-3.986,3.497,0.690,-4.518,2.090,0.792,-5.759,1.873,1.429,-6.752,3.187,1.965,-6.241,0.584,1.666,-5.496,-0.518,1.271,-4.290,-0.329,0.607,-3.797,0.963,0.321,-2.592,1.064,-0.469,-2.538,1.959,-1.533,-3.501,2.535,-2.037,-1.306,2.147,-2.098,-0.456,1.106,-2.312,0.302,1.074,-3.275,-0.578,0.018,-1.325,0.186,-1.078,-1.504,0.162,-2.303,-0.689,-0.948,-3.158,-0.770,-0.978,-4.343,-0.035,-2.487,-5.474,-0.156,0.098,-4.707,0.770,1.214,-3.870,0.845,2.679,-4.424,1.920,1.241,-2.660,0.140,2.352,-1.856,0.217,2.159,-0.798,1.161,3.440,-0.523,1.927,3.517,-0.814,3.128,4.531,0.073,1.370,4.858,0.579,0.102,4.085,0.469,-1.056,4.532,1.005,-2.274,5.762,1.650,-2.349,6.544,1.772,-1.204,6.095,1.236,0.007,-1.546,0.178,-0.207,-1.375,-0.410,0.859
Cc1c(Cl)cccc1N1C(=O)N=C(O)C(=Cc2cc(Br)cc(Br)c2OCC(O)=Nc2ccccc2)C1=O
pretrain
rdkit
train
Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C/c2cc(Br)cc(Br)c2OCC(=O)Nc2ccccc2)C1=O
0
-4.127,1.888,-2.535,-4.416,1.468,-1.220,-5.262,2.260,-0.418,-3.981,0.181,-0.769,-4.945,-0.724,-0.313,-4.560,-2.012,0.055,-3.220,-2.393,-0.029,-2.256,-1.485,-0.474,-2.635,-0.188,-0.841,-1.391,1.000,-1.269,-1.012,0.781,-2.643,-1.797,2.283,-0.740,-0.098,0.553,-0.271,1.168,0.285,-0.975,2.264,-0.075,0.002,2.147,-1.215,0.809,3.162,-1.562,1.701,4.306,-0.770,1.800,4.446,0.379,1.009,5.690,1.229,1.094,5.421,2.563,1.052,6.550,0.989,0.066,6.405,1.030,2.237,3.419,0.713,0.108
O=[N+](O)c1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)c1
pretrain
rdkit
train
O=[N+](O)c1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)c1
0
-3.229,-2.783,0.055,-3.633,-1.422,-0.527,-3.809,-0.277,0.468,-3.513,-0.394,1.835,-3.693,0.688,2.702,-4.181,1.900,2.219,-4.495,2.032,0.870,-4.314,0.952,0.004,-2.744,-1.070,-1.705,-3.151,-1.136,-2.962,-2.097,-0.741,-3.733,-1.019,-0.427,-2.947,-1.430,-0.643,-1.653,-0.590,-0.428,-0.476,-0.309,1.063,-0.257,0.786,1.254,0.786,2.046,0.561,0.475,3.154,1.515,0.287,4.517,0.872,0.282,4.962,0.085,1.349,6.235,-0.477,1.312,7.029,-0.226,0.206,6.641,0.533,-0.841,5.398,1.064,-0.777,1.944,-0.393,-0.638,0.699,-1.268,-0.506
CC(c1ccccc1)c1nccn1C1CCN(Cc2cccnc2)CC1
pretrain
rdkit
train
C[C@@H](c1ccccc1)c1nccn1C1CCN(Cc2cccnc2)CC1
0
7.599,-1.902,-0.001,6.275,-2.410,0.099,5.262,-1.566,-0.266,5.411,-0.277,-0.778,4.284,0.481,-1.115,2.994,-0.040,-0.949,1.779,0.784,-1.309,1.298,1.718,-0.201,1.940,1.901,0.835,0.084,2.380,-0.422,-0.798,2.082,-1.542,-0.476,3.156,0.691,-1.133,2.308,1.785,-2.447,1.752,1.380,-3.541,2.514,1.247,-4.522,1.595,0.869,-3.914,0.371,0.811,-4.740,-0.769,0.428,-6.102,-0.632,0.117,-6.865,-1.745,-0.249,-6.277,-3.006,-0.310,-4.927,-3.159,-0.004,-4.164,-2.047,0.363,-2.634,0.420,1.111,2.850,-1.329,-0.424,3.977,-2.085,-0.092
COc1ccc(CC(=O)N(C)CCC2=NOC(c3ccccc3)=[N+]2)cc1
pretrain
rdkit
train
COc1ccc(CC(=O)[N+](C)CCc2noc(-c3ccccc3)n2)cc1
0
-3.579,-2.774,1.279,-3.285,-1.498,0.585,-2.025,-0.932,0.293,-2.289,0.256,-0.361,-1.394,1.237,-0.885,-1.752,2.358,-1.503,-0.607,3.057,-1.870,0.388,2.328,-1.458,2.091,2.408,-1.478,2.074,0.839,-0.621,3.347,0.185,-0.246,3.291,-1.037,0.421,4.380,-1.739,0.820,5.588,-1.198,0.541,5.747,0.010,-0.118,7.469,0.694,-0.469,4.612,0.715,-0.519,0.903,0.320,-0.353,-0.022,1.196,-0.844,-3.661,0.332,-0.420,-4.471,1.378,-1.003,-4.282,-0.724,0.148
Cc1cc(-c2nnc3sc(-c4cncc(Br)c4)nn23)n(C)n1
pretrain
rdkit
train
Cc1cc(-c2nnc3sc(-c4cncc(Br)c4)nn23)n(C)n1
0
5.729,1.003,-2.271,4.509,0.605,-1.484,3.854,-0.596,-1.812,2.730,-0.937,-1.062,1.978,-2.055,-1.238,0.985,-2.016,-0.315,1.073,-0.875,0.460,0.155,-0.481,1.567,-1.239,-0.171,1.078,-1.327,0.751,0.095,-2.273,-0.747,1.597,-3.540,-0.412,1.100,-4.223,0.710,1.579,-5.498,1.020,1.102,-6.103,0.202,0.150,-5.437,-0.929,-0.321,-4.162,-1.236,0.158,2.219,-0.171,-0.023,2.877,1.029,0.302,4.016,1.401,-0.434,4.790,2.885,0.006
Cc1cc2occ(CC(O)=Nc3ccccc3)c2cc1Cl
pretrain
rdkit
train
Cc1cc2occ(C/C(O)=N/c3ccccc3)c2cc1Cl
0
2.281,0.224,-3.687,1.176,0.380,-2.680,0.707,1.680,-2.417,-0.320,1.910,-1.497,-0.925,0.837,-0.843,-1.987,1.112,0.163,-1.863,2.102,0.873,-3.025,0.200,0.170,-4.137,0.175,1.038,-4.331,1.075,2.087,-5.460,0.977,2.906,-6.404,-0.022,2.685,-6.220,-0.927,1.643,-5.092,-0.828,0.824,-0.479,-0.462,-1.090,0.586,-0.691,-1.982,1.116,-2.398,-2.127,-0.092,-3.198,-2.153,2.104,-2.520,-3.175,1.869,-2.713,-0.639,2.901,-1.800,-0.218,4.138,-1.802,-0.866,5.099,-0.871,-0.491,6.775,-0.850,-1.362,4.830,0.056,0.514,3.582,0.054,1.161,3.269,0.984,2.161,2.016,0.959,2.764,1.117,-0.006,2.356,1.385,-0.929,1.404,2.598,-0.891,0.806
Cc1ccc(C(O)=Nc2ccccc2)cc1S(=O)(=O)Nc1cc(Br)cc2cccnc12
pretrain
rdkit
train
Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(Br)cc2cccnc12
0
-1.505,-1.223,-2.937,-1.427,-0.533,-1.918,-0.057,-0.258,-1.275,0.399,1.084,-1.383,0.859,1.411,-2.688,2.157,0.741,-3.112,2.046,0.018,-4.236,3.322,0.772,-2.577,3.488,1.573,-1.362,4.854,1.271,-0.725,4.860,0.039,0.161,4.906,0.142,1.503,4.982,-1.035,2.432,5.353,-2.336,1.721,4.583,-2.482,0.415,4.856,-1.306,-0.529,-2.543,0.018,-1.310,-3.880,-0.276,-1.838,-4.883,-0.582,-0.709,-4.941,0.499,0.308,-5.178,0.003,1.604,-6.332,-0.744,1.855,-6.578,-1.242,3.134,-5.668,-0.981,4.146,-4.554,-0.227,3.829,-4.297,0.264,2.595,-3.853,1.497,0.229,-2.498,0.844,-0.092
O=C(COCC(O)=NCCC1=CCCCC1)N1CCN(C2=CC=CC=[N+]2)CC1
pretrain
rdkit
train
O=C(COC/C(O)=N\CCC1=CCCCC1)[N+]1CCN(c2ccccn2)CC1
0
-8.730,3.803,2.737,-7.442,3.559,1.978,-6.676,2.590,2.689,-5.446,2.297,2.025,-4.689,1.237,2.823,-3.422,0.884,2.200,-2.267,1.560,2.526,-2.167,2.478,3.327,-1.128,1.027,1.732,0.120,1.491,1.882,1.288,1.018,1.129,1.967,-0.113,1.597,3.067,-0.622,0.901,3.664,-1.722,1.466,3.704,-2.847,0.576,3.703,-4.107,1.422,3.549,0.027,-0.247,4.658,-0.506,-0.843,5.445,0.363,-1.649,6.762,-0.309,-2.016,7.083,-1.458,-1.748,7.538,0.576,-2.711,8.815,0.079,-3.141,9.843,0.239,-2.037,2.870,1.153,-0.722,1.747,1.643,-0.040,0.883,3.179,-0.760,-1.676,-0.192,0.652,-3.334,-0.045,1.194,-4.373,-0.676,0.756,-4.249,-1.610,-0.280,-3.974,-2.951,0.001,-3.884,-3.886,-1.031,-4.082,-3.486,-2.350,-4.378,-2.154,-2.636,-4.468,-1.220,-1.602
CCOCCN1C(=O)C(=Cc2cc(OCC)c(OCC(=[O+])OCC)cc2Br)SC1=Nc1ccccc1
pretrain
rdkit
train
CCOCCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)S/C1=[N+]\c1ccccc1
0
-1.197,0.982,-3.182,-2.192,-0.137,-2.921,-3.203,0.196,-1.828,-2.654,0.080,-0.492,-2.183,1.164,0.224,-2.084,2.292,-0.248,-1.917,0.845,1.711,-1.457,2.028,2.580,-0.051,2.544,2.361,-1.257,-0.454,1.993,-1.885,-1.278,3.038,-3.052,-2.078,2.488,-2.779,-3.080,1.533,-3.801,-3.839,0.968,-5.116,-3.619,1.354,-5.407,-2.648,2.312,-4.387,-1.872,2.893,-4.765,-0.857,3.937,-0.023,-0.894,1.503,0.494,-1.925,1.949,0.620,-0.167,0.312,1.948,-0.744,0.021,2.177,-1.344,-1.251,2.129,-0.585,-2.424,2.335,-1.200,-3.660,2.590,-2.567,-3.709,2.774,-3.163,-4.895,2.652,-3.327,-2.545,2.449,-2.712,-1.310,3.272,-0.251,0.946,4.278,-1.294,0.941,2.794,0.320,2.188,3.934,1.106,-0.010,5.029,0.888,-0.851,5.566,1.954,-1.575,5.020,3.237,-1.458,5.601,4.393,-2.221,3.930,3.444,-0.600,3.391,2.384,0.130
CCCN=C(O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
pretrain
rdkit
train
CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
0
7.808,0.945,1.493,6.901,0.190,0.572,5.555,0.553,0.417,4.719,-0.141,-0.477,3.261,0.253,-0.615,2.344,-0.706,0.174,0.935,-0.331,0.021,0.052,-0.563,1.078,0.416,-1.170,2.088,-1.375,-0.088,1.020,-2.298,-0.648,1.900,-3.624,-0.215,1.857,-3.988,0.750,0.930,-5.256,1.238,0.855,-6.224,0.447,0.129,-5.682,-0.204,-1.155,-6.852,-0.610,1.046,-7.319,1.451,-0.271,-2.996,1.297,0.130,-1.703,0.896,0.143,0.576,0.214,-1.293,1.629,-0.130,-2.351,2.943,0.335,-2.020,5.250,-1.213,-1.212,6.588,-1.575,-1.067,7.400,-0.872,-0.185,8.688,-1.227,-0.068
Cc1cc(C2CN(C(=O)c3ccc(OC(C)(C)C)cn3)CCO2)ccc1[F+]
pretrain
rdkit
train
Cc1cc([C@@H]2C[N+](C(=O)c3ccc(OC(C)(C)C)cn3)CCO2)ccc1F
0
6.122,2.211,-0.753,5.077,1.102,-0.852,5.752,-0.263,-0.747,4.178,1.284,0.248,2.873,0.905,0.117,2.046,1.317,1.165,0.686,0.998,1.172,0.130,0.243,0.137,-1.244,-0.036,0.181,-1.686,-1.165,0.632,-0.901,-2.148,1.125,-3.178,-1.507,0.720,-3.801,-0.832,1.953,-4.828,0.240,1.609,-4.422,1.004,0.363,-4.345,0.065,-0.820,-4.684,0.434,-1.943,-3.873,-1.211,-0.539,-3.678,-2.134,-1.644,0.964,-0.163,-0.918,0.349,-1.102,-2.233,2.328,0.159,-0.925
CC(C)Oc1ccc(N=C(O)C2CCCC(=O)N2C)c(Cl)c1
pretrain
rdkit
train
CC(C)Oc1ccc(/N=C(\O)[C@H]2CCCC(=O)N2C)c(Cl)c1
0
-0.226,-0.089,-3.157,-1.671,-0.228,-2.699,-1.817,-1.117,-1.509,-1.595,-2.430,-1.647,-1.807,-2.986,-0.406,-2.165,-2.016,0.472,-2.430,-2.466,1.853,-2.197,-0.794,-0.172,-2.579,0.528,0.397,-1.544,0.975,1.373,-0.359,1.592,0.688,0.961,1.122,1.304,1.224,-0.368,1.155,2.732,-0.416,1.255,3.156,0.845,0.517,3.397,0.638,-0.939,3.279,-0.443,-1.682,3.643,0.018,-2.920,3.635,-0.844,-4.116,3.979,1.314,-2.967,3.824,1.730,-1.644,2.064,1.782,0.647,-2.166,1.953,2.632,-2.994,0.755,3.657,-1.048,2.467,3.393,-3.151,2.835,2.049
CCc1noc(C)c1CN(CC1CCC(c2nc(C)no2)O1)[S+](C)([O])=O
pretrain
rdkit
train
CCC1=[N+]OC(C)=C1CN(C[C@H]1CC[C@@H](c2nc(C)no2)O1)S(C)(=O)=O
0
-3.884,0.267,1.389,-3.191,-0.072,0.131,-3.196,-1.554,-0.069,-4.533,-1.984,-0.674,-4.963,-3.127,-0.670,-5.180,-0.947,-1.266,-1.827,0.531,0.100,-0.783,-0.234,0.947,0.400,0.595,1.461,0.971,1.653,0.523,0.973,1.252,-0.879,1.834,0.297,-1.423,1.625,-0.284,-2.484,3.066,-0.059,-0.692,4.059,0.902,-0.462,5.233,0.540,0.204,5.412,-0.781,0.620,7.001,-1.261,1.526,4.427,-1.735,0.362,4.588,-3.009,0.749,3.256,-1.386,-0.301,-0.228,1.585,-1.635,-1.396,0.635,-1.383
CN(CC(=O)O)C1CCCN(C(=O)c2ccc(Br)c(F)c2)CC1
pretrain
rdkit
train
CN(CC(=O)O)[C@H]1CCCN(C(=O)c2ccc(Br)c(F)c2)CC1
0
-5.062,-2.955,-2.835,-4.315,-3.468,-1.615,-3.186,-2.645,-1.315,-3.349,-1.514,-0.558,-4.577,-1.072,-0.043,-4.612,0.111,0.677,-3.464,0.846,0.892,-2.240,0.439,0.408,-2.164,-0.769,-0.314,-0.834,-1.214,-0.887,0.262,-0.975,0.033,1.404,-0.298,-0.335,1.579,0.177,-1.453,2.391,-0.147,0.804,3.749,0.378,0.337,4.754,-0.977,-0.362,6.257,-0.060,-0.629,7.129,-0.477,-1.642,8.349,0.174,-1.833,8.705,1.232,-1.000,10.211,2.029,-1.229,7.851,1.650,0.021,6.618,1.014,0.198,5.797,1.450,1.251,4.495,1.078,1.471,3.952,1.423,2.522,-3.662,1.993,1.612,-5.103,2.109,1.736,-5.565,3.276,0.867,-5.760,0.775,1.336
CCOc1cc2c(cc1CN=C(O)CC1Sc3ccc(Cl)cc3N=C1O)OC(C)C2
pretrain
rdkit
train
CCOc1cc2c(cc1CNC(=O)C[C@@H]1Sc3ccc(Cl)cc3NC1=O)O[C@@H](C)C2
0
3.190,-3.196,-0.237,3.092,-2.067,0.524,4.148,-1.904,1.335,4.088,-0.810,2.093,3.096,0.084,2.094,2.070,-0.130,1.270,1.079,0.762,1.287,0.004,0.571,0.466,-1.025,1.582,0.665,-0.987,2.912,1.041,-2.330,3.354,1.117,-3.107,2.263,0.806,-2.326,1.184,0.541,-0.057,-0.509,-0.413,-1.090,-0.730,-1.411,-1.813,0.172,-2.241,-2.642,-0.597,-3.026,-2.462,-1.914,-2.756,-1.511,-1.990,-1.790,0.940,-1.430,-0.435,1.992,-1.232,0.412
Oc1ncnc2nc(-c3ccco3)c(-c3ccoc3)nc12
pretrain
rdkit
train
Oc1ncnc2nc(-c3ccco3)c(-c3ccoc3)nc12
0
-1.985,-1.595,-0.457,-2.323,-0.519,0.036,-3.473,-0.377,0.819,-4.401,-1.499,0.920,-5.687,-1.292,0.156,-6.922,-1.264,0.831,-8.118,-1.071,0.131,-8.096,-0.906,-1.252,-6.880,-0.939,-1.926,-6.865,-0.776,-3.256,-5.688,-1.131,-1.234,-4.534,-1.148,-1.918,-3.931,0.947,1.218,-2.811,1.842,1.737,-1.449,1.573,1.092,-1.554,0.803,-0.227,-2.334,1.602,-1.141,-0.176,0.545,-0.901,0.888,0.036,-0.011,1.621,-1.103,-0.598,2.918,-0.708,-1.339,3.901,0.029,-0.513,5.063,-0.807,-0.174,6.192,0.010,0.448,6.881,1.076,-0.452,8.208,0.684,0.229,7.576,-0.695,0.511,3.256,0.602,0.688,1.824,1.109,0.399
O=C1N(Cc2cccc([F+])c2F)CCCC1(O)CN1CCN(CC2CCC2)CC1
pretrain
rdkit
train
O=C1N(Cc2cccc(F)c2F)CCC[C@@]1(O)C[N+]1CCN(CC2CCC2)CC1
0
-7.773,-0.871,0.918,-7.084,0.258,0.402,-5.713,0.192,0.321,-4.956,-0.923,0.714,-3.577,-0.870,0.584,-2.968,0.270,0.071,-3.680,1.387,-0.327,-5.072,1.351,-0.201,-5.904,2.386,-0.556,-5.302,3.566,-1.070,-1.516,0.077,0.034,-0.729,0.909,-0.366,-1.240,-1.298,0.570,-0.055,-1.903,0.745,1.280,-1.386,0.430,1.627,-0.945,-0.844,2.933,-0.512,-1.119,3.943,-0.512,-0.145,5.222,-0.091,-0.423,5.598,0.609,-1.650,6.959,1.223,-1.325,7.542,0.256,-0.310,6.327,-0.129,0.529,3.574,-0.981,1.125,2.271,-1.414,1.412,-2.572,-1.922,0.932
COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N3CCCC3)cc1)C2
pretrain
rdkit
train
COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(N3CCCC3)cc1)C2
0
6.656,-3.377,0.858,6.032,-2.579,-0.276,4.711,-1.940,0.150,4.092,-1.129,-0.990,2.770,-0.490,-0.563,2.145,0.309,-1.705,0.891,0.934,-1.290,0.739,2.031,-0.480,1.871,2.810,-0.360,-0.351,2.509,0.147,-1.682,2.071,0.205,-2.647,3.086,0.344,-2.382,4.231,0.715,-4.046,2.803,-0.055,-4.962,3.864,-0.134,-6.295,3.622,-0.462,-6.717,2.318,-0.701,-5.807,1.260,-0.617,-4.462,1.498,-0.309,-3.528,0.466,-0.180,-3.811,-0.861,0.112,-4.850,-1.489,0.045,-2.582,-1.415,0.689,-2.420,-2.644,1.307,-1.204,-2.889,1.938,-0.207,-1.900,1.957,-0.402,-0.663,1.326,-1.596,-0.425,0.664,-2.100,0.736,-0.165
CCCCCCNC(O)=CN1C(=O)c2ccccc2N2C(=[O+])c3ccccc3C12
pretrain
rdkit
train
CCCCCCN/C(O)=C\[N+]1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21
0
5.225,0.808,-0.436,4.153,1.345,0.501,2.939,0.528,0.543,3.036,-0.752,1.254,3.157,-1.959,0.333,1.976,0.794,-0.426,2.217,1.522,-1.392,0.734,0.198,-0.280,-0.158,0.264,-1.441,-1.451,-0.554,-1.276,-2.151,-0.234,-0.019,-3.539,-0.121,-0.029,-4.110,0.784,0.807,-5.459,0.901,0.821,-6.310,0.141,0.039,-5.741,-0.799,-0.805,-4.355,-0.933,-0.835,-3.832,-1.872,-1.640,-1.424,0.597,0.950,0.052,0.156,1.021
CCN(CC)C(=O)N1CCN(c2ncccc2[F+])CC1
pretrain
rdkit
train
CCN(CC)C(=O)[N+]1CCN(c2ncccc2F)CC1
0
-7.044,-2.301,0.795,-6.711,-0.804,0.794,-7.543,-0.090,1.867,-7.039,-0.219,-0.559,-6.108,0.284,-1.374,-6.394,0.811,-2.614,-4.708,0.268,-0.949,-3.641,0.721,-1.743,-3.826,1.227,-3.005,-2.319,0.684,-1.293,-2.035,0.191,-0.022,-0.796,0.096,0.547,0.312,0.497,-0.245,1.635,0.299,0.502,1.730,-0.205,1.616,2.736,0.746,-0.211,4.095,0.686,0.351,4.278,1.788,1.418,5.609,1.851,1.911,5.137,0.783,-0.787,6.339,-0.115,-0.604,7.572,0.412,-0.201,8.679,-0.423,-0.038,8.564,-1.791,-0.275,7.341,-2.327,-0.672,6.233,-1.494,-0.836,-3.084,-0.258,0.781,-4.406,-0.224,0.323,-5.339,-0.686,1.210
CC1(C)C=C(O)c2c(O)cc(OCC(O)=NC(CO)Cc3ccccc3)cc2O1
pretrain
rdkit
train
CC1(C)C=C(O)c2c(O)cc(OCC(=O)N[C@H](CO)Cc3ccccc3)cc2O1
0
2.313,-3.973,-1.221,2.709,-3.063,-0.071,2.674,-1.697,-0.487,1.601,-0.929,-0.119,0.328,-1.440,0.151,-0.721,-0.573,0.475,-2.052,-1.147,0.754,-3.050,-0.410,1.125,-4.219,-1.087,1.338,-5.428,-0.307,1.542,-6.169,-0.080,0.249,-5.664,0.816,-0.706,-6.341,1.032,-1.909,-7.528,0.348,-2.164,-8.367,0.617,-3.642,-8.039,-0.552,-1.230,-7.361,-0.767,-0.027,-0.519,0.809,0.516,0.744,1.328,0.228,0.980,3.407,0.271,1.807,0.464,-0.074,3.037,0.990,-0.390,3.959,0.828,0.694,5.174,1.676,0.414,5.395,2.869,1.115,6.521,3.649,0.847,7.434,3.247,-0.127,7.218,2.068,-0.839,6.092,1.288,-0.573
CCOc1cc(C=NNCc2ccc(Cl)cc2)cc(I)c1OCc1ccccc1
pretrain
rdkit
train
CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCc1ccccc1
0
-7.089,1.197,0.024,-6.708,-0.180,-0.498,-5.279,-0.596,-0.137,-4.212,0.291,-0.784,-2.788,-0.252,-0.619,-2.307,-0.262,0.834,-0.881,-0.801,0.997,0.188,0.109,0.379,1.618,-0.342,0.711,2.072,-1.498,-0.184,2.763,-1.380,-1.189,1.591,-2.680,0.298,1.951,-3.851,-0.449,0.951,-4.081,-1.568,2.569,0.785,0.550,2.726,1.583,-0.612,1.898,1.737,-1.490,4.054,2.224,-0.593,4.547,3.119,-1.530,5.837,3.626,-1.339,6.609,3.237,-0.229,6.105,2.332,0.708,4.828,1.845,0.494,3.968,0.717,1.494,4.576,-0.585,1.365,3.692,1.337,2.768
CCCCCCCCC(C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O
pretrain
rdkit
train
CCCCCCCC[C@@H](C(=O)OCC)N1C(=O)c2ccccc2S1(=O)=O
0
-5.668,-0.797,-1.650,-4.511,-0.278,-1.214,-4.049,-0.549,0.144,-2.912,0.009,0.594,-2.121,0.916,-0.259,-1.012,1.514,0.244,-0.252,2.424,-0.467,-0.609,1.240,1.542,0.807,1.039,1.670,1.274,-0.236,1.009,1.989,-0.321,-0.181,2.532,0.716,-1.040,2.619,0.668,-2.262,3.000,1.748,-0.281,3.562,2.853,-1.002,5.034,2.604,-1.276,2.211,-1.942,-0.677,1.410,-2.574,0.700,1.202,-3.936,1.002,0.513,-4.280,2.167,0.038,-3.291,3.013,0.251,-1.949,2.702,-0.222,-1.023,3.550,0.950,-1.554,1.534,-2.549,1.094,-1.659,-3.686,0.531,-2.107
C=c1ccc(=C(O)OCc2c(C(=O)OCC)sc3cccc(F)c23)cc1
pretrain
rdkit
train
C=c1ccc(=C(O)OCc2c(C(=O)OCC)sc3cccc(F)c23)cc1
0
-0.256,-3.457,-0.491,1.109,-2.760,-0.484,1.763,-2.902,-1.861,0.984,-1.308,0.030,2.314,-0.563,0.179,1.868,0.832,0.287,2.956,1.812,0.174,3.859,1.802,1.405,4.915,2.875,1.290,5.691,2.683,0.202,5.721,2.866,2.374,4.366,4.104,1.198,0.896,0.979,-0.813,0.119,-0.353,-0.817,-1.217,-0.207,-0.242,-2.245,0.319,-0.997,-2.134,0.600,-2.185,-3.525,0.574,-0.294,-3.897,-0.074,0.887,-5.128,0.225,1.474,-5.952,1.162,0.857,-7.227,1.503,1.426,-8.248,1.746,1.926,-5.621,1.797,-0.293,-4.420,1.483,-0.846
CC(C)C1CN(CCC(F)(F)F)CC1N=C(O)c1ccc(C#N)nc1
pretrain
rdkit
train
CC(C)[C@H]1CN(CCC(F)(F)F)C[C@@H]1NC(=O)c1ccc(C#N)nc1
0
-6.577,2.254,-1.937,-5.634,1.358,-1.148,-4.153,1.744,-1.293,-3.855,3.129,-0.720,-3.328,0.729,-0.644,-2.022,0.495,-1.027,-1.453,1.214,-1.849,-1.262,-0.630,-0.278,-2.127,-1.869,0.055,-2.610,-2.618,-1.167,-3.956,-2.579,-1.549,-4.388,-3.263,-2.687,-3.481,-3.997,-3.449,-2.140,-4.048,-3.073,-1.706,-3.364,-1.937,-0.462,-0.157,0.889,-0.964,0.954,1.707,-2.138,0.592,2.592,-3.160,1.531,2.798,-4.246,1.238,3.628,-4.308,0.009,4.277,-5.645,-0.355,5.298,-3.290,-0.925,4.110,-2.203,-0.629,3.281,0.705,-0.868,1.175,0.987,-1.901,0.565,1.592,-0.347,2.299,2.914,-1.104,2.440,3.971,-0.606,1.484,4.166,-1.222,0.247,5.137,-0.750,-0.644,5.947,0.352,-0.328,7.027,0.891,-1.282,7.170,0.076,-2.588,8.403,0.866,-0.580,6.686,2.342,-1.682,5.732,0.968,0.919,4.762,0.499,1.810
CCC(C)N=C(O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
pretrain
rdkit
train
CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
0
-4.332,0.957,2.559,-4.373,0.000,1.383,-4.403,0.779,0.179,-4.396,-0.060,-0.914,-5.646,-0.332,-1.486,-5.741,-1.203,-2.563,-4.588,-1.794,-3.067,-3.338,-1.497,-2.506,-3.195,-0.602,-1.431,-1.941,-0.287,-0.901,-1.671,1.139,-0.595,-0.240,1.555,-0.999,0.800,0.715,-0.343,1.597,1.279,0.657,2.716,0.849,1.263,3.211,1.600,2.307,3.403,-0.305,0.957,4.813,-0.451,0.945,5.692,0.625,0.765,7.072,0.417,0.709,7.590,-0.872,0.818,6.727,-1.954,0.974,5.347,-1.744,1.028,0.436,-0.731,-0.298,-0.754,-1.097,-1.217
CC[O+]c1ccccc1N1CCN(C=C(O)Nc2ccccc2)CC1
pretrain
rdkit
train
CCOc1ccccc1N1CC[N+](/C=C(/O)Nc2ccccc2)CC1
0
-1.932,-0.538,-1.326,-2.976,-1.264,-0.156,-3.484,-2.536,-0.449,-4.325,-3.184,0.454,-4.659,-2.566,1.654,-4.156,-1.296,1.949,-3.311,-0.621,1.046,-2.785,0.747,1.420,-1.232,0.633,2.360,-0.121,1.294,1.206,-0.345,2.362,0.469,0.781,2.549,-0.309,1.619,1.584,0.014,2.953,1.287,-0.496,3.706,0.204,-0.013,4.983,-0.065,-0.520,5.518,0.749,-1.515,7.242,0.384,-2.202,4.790,1.830,-2.006,3.514,2.096,-1.497,1.117,0.755,0.981
Clc1ccccc1CSc1nnc(-c2ccc(Br)cc2)o1
pretrain
rdkit
train
Clc1ccccc1CSc1nnc(-c2ccc(Br)cc2)o1
0
-1.702,2.558,-1.419,-3.011,2.247,-1.885,-3.660,1.398,-0.850,-4.698,1.756,-0.118,-4.948,0.699,0.720,-5.941,0.555,1.699,-5.983,-0.626,2.449,-5.051,-1.642,2.229,-4.055,-1.517,1.254,-4.036,-0.331,0.510,-3.227,0.135,-0.500,-2.105,-0.582,-1.091,-0.804,-0.374,-0.306,-0.637,-1.445,0.638,0.417,-0.378,-1.254,1.692,-0.384,-0.500,1.999,0.945,0.063,3.231,0.876,0.977,4.389,0.157,0.336,5.675,0.266,0.881,6.742,-0.427,0.311,6.531,-1.239,-0.800,5.251,-1.361,-1.342,4.168,-0.676,-0.773,2.795,-0.786,-1.401
OCc1nc2ccccc2n1CC(O)CN1CCc2ccccc2C1
pretrain
rdkit
train
OCc1nc2ccccc2n1C[C@@H](O)CN1CCc2ccccc2C1
0
-7.557,0.066,2.373,-6.828,-0.460,1.274,-5.549,0.001,1.079,-4.914,0.939,1.900,-3.607,1.350,1.626,-2.918,0.835,0.525,-1.500,1.261,0.243,-0.486,0.340,0.926,0.875,0.742,0.637,1.566,1.676,1.345,1.185,2.303,2.319,2.802,1.837,0.765,2.945,1.078,-0.465,3.017,2.047,-1.647,4.150,0.110,-0.383,4.058,-0.908,0.769,5.349,-1.730,0.883,5.993,-2.038,-0.396,5.041,-2.027,-1.500,4.441,-0.633,-1.708,1.578,0.361,-0.473,1.181,-0.399,-1.347,-3.551,-0.110,-0.297,-4.861,-0.530,-0.030,-5.550,-1.448,-0.784,-4.889,-2.006,-1.911
COc1ccc(CCN2C(=O)C(C)(C3CCNCC3)N=C2O)cc1OC
pretrain
rdkit
train
COc1ccc(CCN2C(=O)N[C@@](C)(C3CCNCC3)C2=O)cc1OC
0
-1.634,-3.043,-1.883,-1.306,-2.230,-1.031,-0.391,-2.528,-0.090,-1.913,-0.875,-0.961,-1.453,0.119,-0.173,-0.368,-0.089,0.669,0.529,1.025,0.780,1.889,0.468,1.121,2.593,-0.306,0.187,3.849,-0.827,0.502,4.414,-0.580,1.751,3.721,0.183,2.689,2.464,0.704,2.378,-2.204,1.430,-0.140,-1.983,2.295,0.699,-3.160,1.624,-1.095,-3.276,0.779,-2.255,-3.094,-0.684,-1.885
O=C(O)C1=C(OCc2ccccc2)C(O)=NCC1
pretrain
rdkit
train
O=C(O)C1=C(OCc2ccccc2)C(=O)NCC1
0
-4.188,-1.240,0.230,-4.409,-0.037,0.311,-3.834,0.860,1.393,-2.682,0.242,2.191,-1.292,0.483,1.564,-1.117,-0.236,0.218,0.342,-0.189,-0.241,1.298,-0.781,0.712,2.579,-0.056,0.724,3.684,-0.648,1.598,4.931,0.014,1.032,4.728,-0.091,-0.413,5.519,0.857,-1.199,7.016,0.650,-1.081,7.591,-0.606,-1.333,8.974,-0.786,-1.247,9.798,0.288,-0.915,9.240,1.543,-0.669,7.857,1.725,-0.755,3.282,0.046,-0.656,0.716,-1.035,2.031,-0.164,0.101,2.546,-5.234,0.647,-0.557,-6.012,-0.039,-1.564,-7.381,-0.383,-1.034,-7.633,-1.665,-0.514,-8.885,-1.979,0.015,-9.881,-1.008,0.039,-11.080,-1.307,0.554,-9.652,0.267,-0.466,-8.403,0.582,-1.002
OC(CCC1CCN(C2CCN(Cc3ccccc3)C2)CC1)=NCc1ccc(F)cc1
pretrain
rdkit
train
O=C(CCC1CCN([C@H]2CCN(Cc3ccccc3)C2)CC1)NCc1ccc(F)cc1
0
-1.790,1.039,3.628,-0.981,0.661,2.884,-0.015,0.198,1.943,1.309,0.035,2.296,1.868,-0.390,1.181,3.279,-0.755,0.933,4.060,0.472,0.558,3.643,1.557,0.190,5.395,0.257,0.623,1.000,-0.558,0.138,-0.220,-0.163,0.624,-1.270,-0.223,-0.226,-1.121,-0.597,-1.626,-2.554,-0.587,-2.148,-3.195,0.536,-1.348,-2.565,0.392,0.037
N#Cc1nc(CC(=O)O)oc1N1CCCC1
pretrain
rdkit
train
N#Cc1nc(CC(=O)O)oc1N1CCCC1
0
-2.537,3.090,0.129,-1.992,2.063,1.114,-2.493,0.669,0.795,-3.784,0.333,1.242,-4.382,-0.865,0.870,-3.710,-1.738,0.021,-2.419,-1.441,-0.450,-1.759,-2.459,-1.355,-0.827,-3.396,-0.601,-1.788,-0.251,-0.015,-0.477,0.046,-0.468,0.664,0.118,0.357,0.716,-0.267,1.987,1.722,0.574,-0.434,3.117,0.580,-0.223,3.788,-0.291,0.640,5.181,-0.235,0.764,5.903,0.682,0.013,7.236,0.732,0.130,5.260,1.539,-0.869,3.870,1.481,-0.993
CCc1cccc(CC)c1N=C(S)Nc1ccc(F)cc1
pretrain
rdkit
train
CCc1cccc(CC)c1NC(=S)Nc1ccc(F)cc1
0
-6.793,1.818,-0.824,-6.095,2.337,0.302,-4.819,1.895,0.502,-4.172,2.449,1.606,-2.862,2.082,1.922,-2.312,2.646,3.006,-2.166,1.154,1.147,-0.767,0.791,1.499,-0.136,1.447,2.320,-0.219,-0.306,0.861,1.184,-0.643,1.016,2.028,0.056,-0.025,2.967,1.021,0.356,3.736,1.663,-0.611,3.540,1.326,-1.939,4.329,1.987,-2.859,4.060,1.600,-4.202,2.640,0.410,-2.353,1.904,-0.192,-1.390,1.288,-2.161,0.883,2.665,-2.793,1.229,1.897,-3.968,1.874,2.461,-4.507,3.080,0.714,-2.992,2.063,-2.828,0.607,0.045,-2.221,-0.292,-0.747,-4.139,0.967,-0.281
COc1cc(F)c(C(O)=NC(c2ccc(OC)nc2)C2CC(O)C2)c(F)c1
pretrain
rdkit
train
COc1cc(F)c(C(=O)N[C@H](c2ccc(OC)nc2)[C@H]2C[C@@H](O)C2)c(F)c1
0
5.195,1.212,1.099,5.521,0.268,0.088,4.710,-0.898,0.130,3.299,-0.698,-0.376,2.986,-0.504,-1.623,1.632,-0.357,-1.699,0.878,-0.410,-0.557,-0.400,-0.255,-0.532,-1.220,-0.328,0.855,-0.867,0.803,1.691,-1.178,-1.680,1.377,-2.902,-0.048,0.317,-3.402,1.259,0.266,-4.721,1.471,-0.139,-5.520,0.383,-0.478,-6.785,0.592,-0.866,-5.029,-0.919,-0.419,-3.712,-1.141,-0.016,1.975,-0.714,0.782
COCc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1
pretrain
rdkit
train
COCc1n[nH]/c(=N/S(=O)(=O)c2ccc(F)cc2)s1
0
-2.426,0.343,-2.685,-1.798,0.515,-1.423,-2.591,0.445,-0.303,-3.979,0.275,-0.322,-4.693,0.233,0.883,-6.123,0.061,0.851,-6.809,-0.100,-0.378,-6.884,0.052,2.042,-4.037,0.363,2.108,-2.653,0.533,2.127,-1.919,0.560,0.934,-0.530,0.765,1.008,0.299,-0.232,0.890,-0.168,-1.921,0.715,1.653,0.042,0.911,2.461,-0.795,1.721,3.837,-0.659,1.653,4.517,-0.809,2.665,4.492,-0.333,0.365,5.719,0.337,0.370,6.353,0.621,-0.838,5.739,0.213,-2.012,4.563,-0.451,-2.053,3.969,-0.715,-0.862
COC1=CC(=[N+](O)O)C=CC1=NC(=S)[N-]N=C(O)c1ccc[nH+]c1
pretrain
rdkit
train
COc1cc([N+](=O)O)ccc1/N=C(\S)NNC(=O)c1cccnc1
0
-1.087,-0.435,2.364,-2.360,0.067,1.903,-3.439,-0.194,2.675,-4.491,0.187,1.941,-5.900,0.029,2.491,-6.190,-1.458,2.785,-6.966,0.530,1.494,-6.054,0.838,3.795,-4.068,0.701,0.692,-2.690,0.659,0.705,-1.859,1.087,-0.319,-0.550,1.484,-0.162,0.056,1.610,0.893,0.018,1.765,-1.387,1.439,2.070,-1.467,2.235,0.817,-1.620,1.873,-0.164,-2.463,2.882,-1.115,-2.297,3.753,-0.600,-1.379,4.920,-1.442,-1.018,6.070,-1.297,-1.987,6.242,-2.213,-3.035,7.298,-2.066,-3.936,8.187,-1.001,-3.803,8.021,-0.080,-2.771,6.967,-0.225,-1.868,3.402,0.587,-0.935
Cn1nc(C(C)(C)C)cc1NC(O)=NCc1noc(Cc2ccccc2)n1
pretrain
rdkit
train
Cn1nc(C(C)(C)C)cc1NC(=O)NCc1noc(Cc2ccccc2)n1
0
-2.102,-2.686,-2.100,-2.630,-1.535,-1.318,-3.550,-0.578,-1.698,-3.734,0.321,-0.616,-4.528,1.470,-0.431,-4.476,2.153,0.788,-3.649,1.706,1.814,-2.854,0.567,1.654,-2.914,-0.113,0.426,-2.251,-1.243,-0.024,-1.269,-1.976,0.766,0.054,-1.251,0.940,0.757,-1.441,1.933,0.467,-0.439,-0.097,1.687,0.369,0.000,1.647,1.469,-1.062,2.948,-0.504,-0.127,4.162,0.203,0.233,4.667,0.367,1.491,5.832,1.082,1.342,5.945,1.294,-0.044,4.930,0.757,-0.725
Cc1cc2ccccc2n1CC(O)=NC(C)Cn1cccn1
pretrain
rdkit
train
Cc1cc2ccccc2n1CC(=O)N[C@H](C)Cn1cccn1
0
-5.509,0.105,-3.286,-5.257,-0.678,-2.129,-3.949,-0.852,-1.751,-2.849,-0.382,-2.476,-1.550,-0.609,-2.015,-1.335,-1.304,-0.822,0.027,-1.564,-0.330,0.915,-0.637,0.083,2.173,-1.044,0.495,3.134,-0.256,1.105,2.981,0.892,1.502,4.441,-0.931,1.345,5.161,-0.603,2.500,6.386,-1.219,2.759,6.900,-2.154,1.861,6.197,-2.469,0.698,4.969,-1.857,0.435,0.565,0.755,0.061,0.925,1.627,-0.879,0.348,2.810,-0.500,0.382,4.083,-1.084,-0.333,5.117,-0.460,-1.063,4.885,0.714,-1.105,3.618,1.307,-0.383,2.624,0.657,-0.264,1.320,1.021,-2.432,-1.783,-0.097,-3.738,-1.557,-0.549,-4.868,-1.992,0.101,-4.708,-2.538,1.402
COc1ccc(C=C(N=C(O)c2ccccc2)c2nc3ccccc3o2)cc1OC
pretrain
rdkit
train
COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccccc3o2)cc1OC
0
-11.633,-3.733,0.803,-10.560,-3.190,1.736,-9.528,-2.383,0.992,-9.742,-1.023,0.734,-8.792,-0.276,0.031,-7.610,-0.875,-0.418,-6.602,-0.124,-1.173,-5.922,0.949,-0.747,-6.018,1.740,0.776,-4.770,2.895,0.353,-4.361,3.744,1.128,-4.348,2.680,-0.932,-3.282,3.474,-1.515,-1.904,2.912,-1.155,-0.784,3.761,-1.761,0.613,3.194,-1.498,1.019,3.242,-0.026,2.390,2.809,0.161,2.712,1.470,0.252,1.880,0.571,0.219,4.161,1.141,0.362,4.595,-0.111,-0.084,5.945,-0.469,0.007,6.887,0.412,0.546,8.250,0.097,0.699,8.931,-1.128,0.686,8.368,-2.353,1.127,9.061,-3.591,1.134,10.399,-3.682,0.712,11.113,-4.929,0.715,12.268,-4.935,1.154,10.492,-5.924,0.317,11.022,-2.504,0.277,12.251,-2.262,-0.199,12.306,-0.906,-0.461,11.107,-0.279,-0.174,10.289,-1.241,0.275,6.438,1.660,1.004,5.089,2.026,0.919,-4.898,1.612,-1.601,-4.601,1.237,-2.726,-7.405,-2.238,-0.179,-8.355,-2.986,0.521
CCc1ccc(C=C2SC(=O)N(CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
pretrain
rdkit
train
CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1
0
7.044,1.445,1.614,5.786,1.818,0.891,4.720,2.417,1.571,3.544,2.746,0.891,3.418,2.465,-0.471,4.468,1.846,-1.147,4.337,1.541,-2.525,4.187,-0.058,-3.021,3.973,-0.015,-4.454,5.252,-0.856,-2.453,2.661,-0.573,-2.269,1.477,-0.521,-3.012,0.279,-0.965,-2.442,0.254,-1.454,-1.132,-0.913,-1.908,-0.483,-2.208,-1.920,-0.980,-2.556,-1.550,-2.099,-3.233,-2.470,0.002,-3.775,-1.485,0.973,-4.864,-0.676,0.499,-6.158,-1.031,0.894,-7.259,-0.331,0.400,-7.070,0.719,-0.500,-5.783,1.071,-0.901,-4.678,0.377,-0.400,-2.655,-0.754,2.009,-3.607,-0.615,3.507,-1.601,-1.721,2.245,-2.320,0.568,1.542,1.453,-1.510,-0.402,2.658,-1.084,-0.969,5.644,1.518,-0.471
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1
pretrain
rdkit
train
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1
0
7.293,2.992,0.382,7.273,1.720,-0.250,6.107,0.998,-0.196,4.930,1.443,0.416,3.786,0.639,0.417,3.803,-0.615,-0.202,2.607,-1.455,-0.219,2.680,-2.741,0.159,1.423,-3.188,0.063,0.551,-2.259,-0.410,1.274,-1.102,-0.614,0.834,0.170,-1.155,-0.378,0.641,-1.250,-1.397,-0.163,-0.735,-2.549,0.424,-0.763,-2.681,1.656,-1.281,-3.814,-0.179,-0.331,-4.070,-1.466,-0.807,-5.255,-2.075,-0.441,-5.583,-3.451,-0.935,-6.159,-1.472,0.361,-5.904,-0.238,0.832,-6.847,0.350,1.662,-6.663,1.620,2.214,-5.497,2.332,1.949,-5.295,3.708,2.509,-4.543,1.761,1.100,-4.729,0.475,0.525,4.986,-1.070,-0.800,6.138,-0.274,-0.803,7.330,-0.640,-1.378,7.445,-1.974,-1.855
COc1ccc(-c2n[nH]cc2C=NN=C(O)c2cc(C)nc3ccc(C)cc23)cc1OC
pretrain
rdkit
train
COc1ccc(-c2n[nH]cc2/C=N\N=C(/O)c2cc(C)nc3ccc(C)cc23)cc1OC
0
0.520,-5.834,1.464,0.099,-4.404,1.301,0.947,-3.372,1.700,0.570,-2.040,1.519,-0.653,-1.702,0.917,-0.948,-0.319,0.667,-1.307,0.055,-0.719,-0.185,0.759,-1.497,-0.417,1.366,-2.540,1.087,0.592,-0.992,2.254,1.070,-1.707,2.705,0.070,-2.780,4.223,0.107,-2.725,4.507,0.260,-1.242,3.456,1.258,-0.772,-0.766,0.645,1.689,-0.335,0.347,2.803,-1.123,2.014,1.398,0.094,3.207,1.404,-0.893,4.478,1.017,-2.162,4.044,0.941,-3.244,5.007,0.674,-2.831,6.290,0.433,-4.438,4.717,0.676,-2.338,2.626,1.175,-3.537,1.984,1.180,-1.538,-2.739,0.557,-2.937,-2.509,0.047,-1.134,-4.078,0.726
Cc1ccc(N(CC(O)=NC2CCCC2)C(=O)c2snc(C(=N)O)c2N)c(C)c1
pretrain
rdkit
train
Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(N)=O)c2N)c(C)c1
0
-3.620,-3.972,-0.883,-3.967,-2.490,-0.968,-2.974,-1.608,-0.187,-3.027,-1.777,1.335,-4.204,-2.202,1.823,-2.126,-1.583,2.226,-0.788,-1.135,1.837,0.182,-2.333,1.842,1.522,-2.110,1.288,2.303,-1.093,2.014,3.619,-0.708,1.295,3.375,-0.225,-0.084,4.044,0.952,-0.438,3.340,2.142,-0.686,3.997,3.334,-0.989,5.384,3.367,-1.045,6.131,2.206,-0.813,7.632,2.290,-0.900,5.461,0.983,-0.546,6.267,-0.284,-0.373,2.023,-0.483,-0.614,1.536,-1.883,-0.174,-3.103,-0.183,-0.577,-2.098,0.373,-1.383,-1.071,-0.234,-1.695,-2.350,1.751,-1.975,-3.037,2.671,-0.997,-4.170,1.979,-0.435,-5.266,2.629,-0.027,-6.028,1.655,0.488,-7.359,1.969,1.058,-5.390,0.390,0.399,-4.184,0.629,-0.219
CCC(C(O)=NCCN1CCN(c2cccc(C)c2C)CC1)N1C(=O)CCn2nc(C)cc21
pretrain
rdkit
train
CC[C@H](/C(O)=N\CCN1CCN(c2cccc(C)c2C)CC1)N1C(=O)CCn2nc(C)cc21
0
-0.857,-3.322,5.099,-1.756,-3.083,4.026,-1.406,-2.130,3.103,-0.268,-1.327,3.187,0.009,-0.388,2.190,-0.844,-0.223,1.086,-0.483,0.833,0.042,-1.155,0.690,-1.334,-0.816,-0.623,-2.009,-1.681,-1.472,-2.223,0.590,-0.902,-2.406,1.465,0.114,-2.800,2.782,-0.198,-3.146,3.232,-1.524,-3.117,4.657,-1.850,-3.453,2.350,-2.535,-2.721,1.033,-2.229,-2.377,-0.826,2.135,0.629,-0.318,3.336,0.146,-1.036,4.516,0.393,-0.561,5.762,-0.027,0.663,5.846,-0.679,1.316,7.525,-1.245,1.415,4.698,-0.901,0.930,3.454,-0.479,-2.001,-1.015,1.025,-2.275,-1.977,2.008,-3.384,-2.790,1.990,-4.027,-2.970,0.736
COc1ccc(C(CC(=[O+])c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1OC
pretrain
rdkit
train
COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)[NH+]c2ccc(Br)cc2)cc1OC
0
-2.576,3.978,1.286,-2.975,2.769,0.648,-2.022,1.809,0.460,-0.836,1.757,1.196,0.090,0.731,0.986,-0.161,-0.282,0.057,0.845,-1.246,-0.119,0.802,-2.398,-0.877,-0.187,-2.882,-1.409,2.161,-3.062,-1.001,3.092,-2.223,-1.876,4.362,-1.877,-1.244,4.419,-1.094,-0.109,3.431,-0.768,0.541,5.762,-0.600,0.285,6.923,-1.358,0.061,8.174,-0.863,0.457,8.256,0.389,1.080,9.569,0.909,1.496,9.598,1.981,2.123,10.568,0.244,1.194,7.097,1.146,1.317,5.851,0.645,0.922,-1.350,-0.253,-0.666,-2.273,0.793,-0.472,-3.698,0.829,-1.542,-4.202,2.180,-1.671,-3.353,0.087,-2.741,-4.866,-0.092,-0.690,-5.229,0.432,0.659,-6.458,-0.295,1.204,-7.684,-0.050,0.323,-7.305,0.219,-1.135,-6.027,-0.516,-1.526
COc1ccc(N=C(O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
pretrain
rdkit
train
COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1
0
-0.839,-3.134,0.513,-0.448,-1.672,0.270,-1.603,-1.002,-0.464,-1.952,-1.333,-1.596,-2.337,0.111,0.202,-2.841,1.144,-0.599,-3.533,2.209,-0.020,-3.733,2.240,1.360,-3.251,1.204,2.159,-2.557,0.137,1.584,0.906,-1.515,-0.470,1.103,-2.516,-1.459,2.031,-1.582,0.639,2.296,-2.542,1.349,2.668,-0.340,0.671,3.769,-0.016,1.540,2.194,0.500,-0.337,2.634,1.770,-0.668,2.051,2.399,-1.770,1.062,1.747,-2.523,0.632,0.465,-2.175,1.187,-0.144,-1.057
CC(C(=O)c1ccccc1)C1(O)C(=O)N(C)c2ccccc21
pretrain
rdkit
train
C[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)N(C)c2ccccc21
0
-1.139,2.359,-3.660,-0.888,2.713,-2.249,-0.849,3.903,-1.558,-0.557,3.571,-0.214,-0.436,2.194,-0.161,-0.132,1.252,0.967,-1.256,0.242,1.299,-1.375,-0.213,2.440,-2.028,-0.193,0.244,-3.004,-1.264,0.381,-3.403,-1.787,-1.006,-4.470,-2.874,-0.919,-5.695,-2.396,-0.146,-5.314,-1.875,1.235,-4.244,-0.788,1.153,1.202,0.641,0.833,2.044,0.678,2.031,2.498,2.081,2.327,2.861,3.095,1.459,3.235,4.290,2.139,3.152,4.151,3.505,2.630,2.589,3.961,1.410,-0.307,-0.179,0.473,-0.753,-0.842,2.753,-0.783,-0.418,4.008,0.287,-0.848,5.185,-0.863,-1.021,4.645,-2.078,-0.824,5.482,-3.279,-0.985,6.794,-3.035,-1.288,5.065,-4.431,-0.881,3.240,-2.072,-0.479,2.492,-3.177,-0.231,-0.635,1.675,-1.408
Cc1ccc(C(C(O)=NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(=N)O)c2N)o1
pretrain
rdkit
train
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2snc(C(N)=O)c2N)o1
0
4.460,-1.373,-0.150,4.095,0.118,-0.220,3.744,0.695,1.159,5.373,0.859,-0.697,2.969,0.404,-1.250,3.176,1.225,-2.154,1.728,-0.212,-1.179,0.780,0.103,-2.260,-0.447,-0.815,-2.305,-1.109,-0.883,-1.001,-2.494,-0.943,-0.968,-3.136,-1.101,-2.016,-3.298,-0.721,0.352,-2.754,-1.504,1.484,-3.578,0.786,0.681,-4.196,1.492,-0.545,-4.604,0.892,1.834,-2.320,1.565,1.098,-0.218,-1.084,0.146,1.271,-1.226,-0.227
CC(C)(C)C(=O)N1CCN(C(=[O+])C(N)C(C)(C)C)CC1
pretrain
rdkit
train
CC(C)(C)C(=O)[N+]1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1
0
3.854,1.533,2.336,2.851,0.622,1.659,3.282,-0.735,1.812,3.100,-1.437,0.647,4.178,-1.505,-0.240,4.056,-2.228,-1.426,2.868,-2.897,-1.712,1.801,-2.846,-0.811,1.900,-2.117,0.378,0.827,-2.145,1.285,-0.056,-1.217,1.211,-1.037,-1.305,2.133,-0.196,-0.146,0.373,-1.462,0.454,0.317,-1.910,0.857,-0.924,-1.179,0.829,-1.915,-3.373,1.329,-0.962,-4.303,0.139,-0.684,-3.606,2.429,0.085,-3.690,1.898,-2.355
CCOc1ccccc1N=C(O)NN=C(O)C(C)(C)C
pretrain
rdkit
train
CCOc1ccccc1/N=C(/O)NNC(=O)C(C)(C)C
0
-6.325,2.135,-0.248,-4.950,2.459,0.378,-4.513,3.874,-0.058,-5.145,2.490,1.910,-3.907,1.430,-0.096,-3.195,0.607,0.795,-2.253,-0.327,0.337,-1.993,-0.457,-1.031,-1.035,-1.467,-1.572,-1.151,-1.853,-2.734,0.011,-2.009,-0.708,0.954,-1.218,-0.062,1.111,0.130,-0.082,1.847,0.655,-1.012,2.476,-0.041,-1.985,2.090,2.154,-1.095,3.369,2.583,-0.497,3.440,2.350,0.949,4.827,2.689,1.491,5.912,1.817,0.857,5.480,1.224,-0.484,4.559,2.175,-1.250,2.023,-2.170,0.891,1.314,-3.619,0.369,0.254,-3.412,-0.491,-0.510,-4.555,-1.098,-0.257,-5.872,-0.345,1.235,-6.074,-0.049,1.795,-4.955,0.844,-2.697,0.346,-1.933,-3.635,1.278,-1.470
CC(C)(C)c1ccc(C(=[O+])c2c(N=C(O)CN3CCCCC3)sc3c2CCCC3)cc1
pretrain
rdkit
train
CC(C)(C)c1ccc(C(=O)c2c(/N=C(\O)C[N+]3CCCCC3)sc3c2CCCC3)cc1
0
-1.162,-3.334,-1.176,-1.517,-1.870,-0.875,-0.248,-1.034,-1.169,-0.141,-0.387,-2.207,0.696,-1.147,-0.161,1.978,-0.577,-0.099,2.703,-0.754,1.081,3.991,-0.220,1.223,4.596,0.507,0.187,6.007,1.108,0.303,6.689,0.842,1.664,6.918,0.509,-0.790,5.935,2.640,0.121,3.851,0.671,-0.996,2.563,0.137,-1.139,-1.960,-1.652,0.537,-3.070,-2.541,0.895,-2.313,-0.233,0.814,-3.294,0.528,-0.125,-4.648,-0.045,-0.222,-5.461,0.180,0.994,-5.974,1.622,1.158,-6.695,2.059,0.001,-5.882,1.951,-1.174,-5.389,0.509,-1.379
CC(C(=O)NC1=C[CH+][C+](C(C)(C)C)C=C1)N(C)CCN1CCOCC1
pretrain
rdkit
train
C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)[N+](C)CC[N+]1CCOCC1
0
-5.001,1.134,-2.724,-4.552,0.340,-1.634,-3.235,0.449,-1.267,-2.302,1.280,-1.894,-0.976,1.318,-1.450,-0.562,0.528,-0.374,0.832,0.628,0.086,1.691,-0.393,0.282,1.341,-1.757,0.028,1.064,-2.868,-0.165,3.066,-0.087,0.734,4.172,-0.517,-0.018,5.474,-0.237,0.409,5.679,0.471,1.591,7.281,0.815,2.115,4.594,0.900,2.352,3.292,0.621,1.926,-1.500,-0.288,0.270,-2.824,-0.352,-0.186,-3.786,-1.137,0.402,-3.320,-2.327,1.029
COc1ccc(C=C(C#N)c2ccc(Cl)cc2)cc1OC
pretrain
rdkit
train
COc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1OC