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substituent-parameters.txt
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substituent-parameters.txt
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smiles Hansch pi Hammett sigma p
[R]C 0.76 -0.134
[R]O -0.045 -0.223
[R]F 0.379 0.064
[R]c1ccccc1 1.977 -0.028
[R]OC -0.013 -0.251
[R]Cl 0.758 0.168
[R]N -0.738 -0.607
[R]CC 1.157 -0.133
[R]C(O)=O -0.009 0.535
[R]C(F)(F)F 1.176 0.459
[R]C(C)C 1.487 -0.134
[R]Cc1ccccc1 2.374 -0.112
[R]C#N 0.329 0.402
[R]C(N)=O -0.873 0.394
[R]c1ccc(Cl)cc1 2.495 0.051
[R]c1ccc(F)cc1 2.117 0.029
[R]C(C)=O 0.539 0.464
[R]Br 1.032 0.241
[R]OCC 0.33 -0.269
[R]C(C)(C)C 1.92 -0.15
[R]CO -0.242 -0.06
[R]c1ccc(OC)cc1 1.725 -0.076
[R]C1CC1 0.983 -0.107
[R]N(C)C 0.032 -0.653
[R]CC(C)C 1.883 -0.136
[R]N1CCOCC1 -0.311 -0.615
[R]N(=O)=O 0.165 0.864
[R]CC(O)=O -0.076 -0.009
[R]CCC 1.553 -0.131
[R]c1ccc(C)cc1 2.445 -0.047
[R]C(=O)OC 0.023 0.504
[R]C1CCCCC1 2.172 -0.131
[R]C(=O)OCC 0.366 0.494
[R]NC(C)=O -0.911 -0.291
[R]c1cccnc1 0.666 0.07
[R]c1ccc(O)cc1 1.693 -0.006
[R]NC -0.33 -0.623
[R]c1ccccn1 1.065 0.146
[R]CCCC 1.949 -0.131
[R]c1ccco1 0.461 0.1
[R]C(N)=N -0.702 0.25
[R]c1cccs1 1.449 0.021
[R]c1ccncc1 0.666 0.117
[R]c1ccccc1Cl 2.495 0.01
[R]c1c[nH]c2ccccc12 1.286 -0.22
[R]c1cccc(Cl)c1 2.495 0.051
[R]c1ccccc1OC 1.725 -0.147
[R]N1CCCC1 0.357 -0.667
[R]S 0.196 0.03
[R]N1CCCCC1 0.754 -0.679
[R]CCC(O)=O 0.32 -0.011
[R]NO -0.09 -0.582
[R]C(=O)NO -0.387 0.469
[R]C(=O)c1ccccc1 1.514 0.456
[R]c1cccc(OC)c1 1.725 -0.008
[R]CCc1ccccc1 2.77 -0.101
[R]OCc1ccccc1 1.764 -0.253
[R]N1CCN(C)CC1 -0.167 -0.669
[R]S(N)(=O)=O -0.907 0.666
[R]c1ccccc1F 2.117 -0.001
[R]Cc1ccc(O)cc1 2.089 -0.088
[R]Oc1ccccc1 1.669 -0.091
[R]C1CCCC1 1.776 -0.131
[R]Cc1c[nH]c2ccccc12 1.682 -0.188
[R]S(C)(=O)=O -0.615 0.6
[R]NC(N)=N -1.011 -0.226
[R]SC 0.33 -0.031
[R]c1cccc(F)c1 2.117 0.06
[R]c1ccc(Cl)c(Cl)c1 3.013 0.117
[R]Nc1ccccc1 1.491 -0.389
[R]c2ccc1OCOc1c2 1.662 0.021
[R]CC(N)=O -0.941 -0.112
[R]C(C)CC 1.883 -0.133
[R]c1ccccc1C 2.445 -0.039
[R]c1cccc(C(F)(F)F)c1 2.86 0.089
[R]c1cccc(C)c1 2.445 -0.036
[R]c1ccc(C(F)(F)F)cc1 2.86 0.143
[R]CCCNC(N)=N -0.215 -0.077
[R]OC(C)(C)C 0.821 -0.304
[R]c1ccc(Br)cc1 2.769 0.07
[R]c2ccc1ccccc1c2 2.98 -0.017
[R]CCO 0.009 -0.05
[R]CC1CC1 1.379 -0.122
[R]CCCCN 0.455 -0.122
[R]c1ccc(OC)c(OC)c1 1.472 -0.05
[R]C(=O)OC(C)(C)C 0.857 0.485
[R]C(=O)NC -0.627 0.369
[R]C(C)O 0.171 -0.046
[R]CCOC 0.288 -0.054
[R]Cc1ccc(Cl)cc1 2.892 -0.06
[R]OC(F)(F)F 1.732 0.098
[R]Cc1ccc(F)cc1 2.513 -0.066
[R]c1ccc(Cl)cc1Cl 3.013 0.086
[R]N(CC)CC 0.717 -0.671
[R]C(F)F 0.457 0.249
[R]OC(C)C 0.743 -0.285
[R]NCc1ccccc1 1.447 -0.625
[R]c1cccc2ccccc12 2.98 0
[R]CC=C 1.338 -0.11
[R]c1ccc(C#N)cc1 2.013 0.133
[R]CCC(N)=O -0.545 -0.065
[R]NCC 0.013 -0.639
[R]c1ccc(N(=O)=O)cc1 1.931 0.28
[R]CN -0.59 -0.077
[R]C1CCOCC1 0.529 -0.088
[R]NS(C)(=O)=O -0.661 -0.123
[R]C(=O)N(C)C -0.38 0.36
[R]c1ccc(C(O)=O)cc1 1.676 0.128
[R]CC1CCCCC1 2.568 -0.136
[R]c1ccc(S(N)(=O)=O)cc1 0.83 0.19
[R]COC 0.036 -0.061
[R]c1c[nH]cn1 -0.382 -0.042
[R]CCN(C)C 0.432 -0.11
[R]Cc1ccco1 0.393 -0.035
[R]C(=O)Nc1ccccc1 1.055 0.447
[R]Cc1ccc(OC)cc1 2.121 -0.12
[R]c1ccc(OCC)cc1 2.067 -0.082
[R]N=C(N)N -1.011 -0.454
[R]c1ccc(F)cc1F 2.256 0.056
[R]NC(C)C 0.426 -0.645
[R]C(=O)OCc1ccccc1 1.8 0.499
[R]NC1CCCCC1 1.255 -0.648
[R]c1nccs1 0.603 0.263
[R]I 1.497 0.257
[R]c2ccc(c1ccccc1)cc2 3.662 -0.016
[R]C=O -0.42 0.394
[R]C1CCC1 1.379 -0.126
[R]CCCCC 2.345 -0.131
[R]C(=O)c1ccco1 -0.002 0.415
[R]Cc1cccnc1 1.062 -0.058
[R]N1CCNCC1 -0.528 -0.669
[R]NC(=O)OC(C)(C)C 0.548 -0.248
[R]c1ccc(C(C)(C)C)cc1 3.605 -0.055
[R]c1cnn(C)c1 0.086 -0.18
[R]C(C)c1ccccc1 2.704 -0.104
[R]C1CCCO1 0.432 -0.041
[R]C(=O)N1CCOCC1 -0.723 0.402
[R]CC(F)(F)F 1.418 0.135
[R]CCN1CCOCC1 0.089 -0.08
[R]CCCN=C(N)N -0.215 -0.158
[R]NC(=O)c1ccccc1 1.002 -0.292
[R]C(C)(C)O 0.249 -0.036
[R]c1cc(OC)c(OC)c(OC)c1 1.219 0.032
[R]c1cccc(O)c1 1.693 0.011
[R]c1ccc(OC(F)(F)F)cc1 3.47 0.04
[R]C(=O)NCc1ccccc1 1.15 0.364
[R]c2nc1ccccc1s2 2.403 0.304
[R]OC(C)=O -0.261 -0.072
[R]c1ccc(S(C)(=O)=O)cc1 1.122 0.171
[R]CN(C)C 0.18 -0.101
[R]c1c(F)cccc1F 2.256 0.095
[R]NC(C)(C)C 0.504 -0.661
[R]n1ccnc1 -0.591 0.133
[R]NC1CC1 0.067 -0.596
[R]C(=O)C1CC1 1.225 0.45
[R]C23CC1CC(CC(C1)C2)C3 2.589 -0.15
[R]C(=O)NCC -0.284 0.361
[R]c1ccc(F)c(F)c1 2.256 0.117
[R]C(=O)CC 1.167 0.456
[R]c2nc1ccccc1[nH]2 1.36 0.304
[R]CC#N 0.261 0.108
[R]CC1CCCO1 0.684 -0.153
[R]C=C 0.941 -0.05
[R]c1cccc(N(=O)=O)c1 1.931 0.19
[R]c2ccc1OCCOc1c2 1.294 -0.035
[R]c1cccc(Br)c1 2.769 0.049
[R]c1ccccc1C(F)(F)F 2.86 0.1
[R]Cc1c[nH]cn1 -0.45 -0.191
[R]C(=O)NC1CCCCC1 0.958 0.358
[R]C1CCNCC1 0.312 -0.128
[R]Cc1cccs1 1.381 -0.069
[R]CCSC 0.73 -0.039
[R]c1cnc[nH]1 -0.553 -0.03
[R]Nc1ccc(OC)cc1 1.239 -0.417
[R]c1cccc(C#N)c1 2.013 0.092
[R]CCN -0.338 -0.08
[R]C(=O)N1CCCC1 -0.055 0.345
[R]c2ccc1ccccc1n2 2.466 0.171
[R]CCCc1ccccc1 3.166 -0.117
[R]Cc1ccccn1 0.997 -0.126
[R]C(=O)c1cccs1 0.986 0.423
[R]c1ccc(N(C)C)cc1 2.242 -0.188
[R]CCCCCC 2.742 -0.129
[R]c1ccccc1O 1.693 -0.041
[R]NC(=O)OCc1ccccc1 1.491 -0.242
[R]Cc1cnc[nH]1 -0.62 -0.023
[R]OC(F)F 0.841 -0.071
[R]Cc2ccc1ccccc1c2 3.376 -0.104
[R]OCC(O)=O -0.471 -0.103
[R]Cc1ccc(C)cc1 2.841 -0.12
[R]Nc1ccc(F)cc1 1.631 -0.327
[R]Nc1ccc(Cl)cc1 2.009 -0.313
[R]Cc2ccc1OCOc1c2 2.058 -0.074
[R]Cc1ccccc1Cl 2.892 -0.114
[R]C(=O)NC(C)(C)C 0.207 0.356
[R]c1c(Cl)cccc1Cl 3.013 0.087
[R]c1ncccn1 0.219 0.208
[R]c1ccsc1 1.05 -0.038
[R]P(O)(O)=O -0.212 0.526
[R]c1cc(C)cc(C)c1 2.912 -0.047
[R]OCCC 0.798 -0.272
[R]C(=O)c1ccc(F)cc1 1.654 0.505
[R]CN1CCOCC1 -0.163 -0.063
[R]c1ccc(CC)cc1 2.841 -0.047
[R]C1CCN(C)CC1 0.673 -0.126
[R]c1ccc(C)c(C)c1 2.912 -0.055
[R]C(=O)c1ccc(Cl)cc1 2.032 0.511
[R]NC(C)c1ccccc1 1.86 -0.626
[R]NCCc1ccccc1 1.699 -0.629
[R]C(=O)c1ccc(OC)cc1 1.262 0.435
[R]CC(C)(C)C 2.317 -0.142
[R]COc1ccccc1 1.817 0.032
[R]c1ccc(F)c(Cl)c1 2.635 0.1
[R]Cc1ccccc1F 2.513 -0.106
[R]NC1CCCC1 0.859 -0.645
[R]c1cc(OC)cc(OC)c1 1.472 0.034
[R]Cc1ccncc1 1.062 -0.036
[R]NCc1ccco1 -0.318 -0.571
[R]N2CCN(c1ccccc1)CC2 1.987 -0.626
[R]C(=O)C(C)(C)C 2.394 0.439
[R]CCC(C)C 2.28 -0.136
[R]c1cccc(Cl)c1Cl 3.013 0.079
[R]c1cc(F)cc(F)c1 2.256 0.168
[R]C(C)NC(C)=O -0.35 0.081
[R]C(=O)Cc1ccccc1 2.384 0.475
[R]Nc1ccc(C)cc1 1.959 -0.4
[R]NC(=O)OC -0.286 -0.234
[R]CCN1CCCC1 0.757 -0.087
[R]C(N)Cc1ccc(O)cc1 1.225 -0.046
[R]c1ccccc1C(O)=O 1.676 -0.066
[R]C(=O)C(N)Cc1ccc(O)cc1 1.574 0.504
[R]c1nn[nH]n1 0.039 0.272
[R]Cc1cccc(F)c1 2.513 -0.063
[R]c1ccc(N)cc1 1.194 -0.171
[R]c1ccc(C(C)C)cc1 3.171 -0.049
[R]Cc1cccc(Cl)c1 2.892 -0.066
[R]c1ccc(OC)cc1OC 1.472 -0.209
[R]c1cccc(C(O)=O)c1 1.676 0.041
[R]Cc1ccccc1OC 2.121 -0.191
[R]c1c(C)cccc1C 2.912 -0.049
[R]c1cnccn1 -0.247 0.241
[R]Cc1cccc(OC)c1 2.121 -0.114
[R]c1c(C)noc1C 0.189 0.037
[R]CCCN1CCOCC1 0.485 -0.095
[R]S(=O)(=O)N1CCOCC1 -0.642 0.576
[R]CC(=O)OCC 0.298 -0.038
[R]Cc1ccc(Cl)c(Cl)c1 3.41 -0.023
[R]OCCCC 1.194 -0.273
[R]c1cncnc1 0.021 0.147
[R]NC(=O)c1ccco1 -0.515 -0.247
[R]C(=O)N(CC)CC 0.305 0.347
[R]C=Cc1ccccc1 2.51 -0.019
[R]S(=O)(=O)c1ccccc1 1.066 0.587
[R]c1ccc(NC(C)=O)cc1 0.826 -0.044
[R]CCCO 0.406 -0.095
[R]NC(=O)C1CC1 -0.225 -0.294
[R]c1cc(Cl)cc(Cl)c1 3.013 0.143
[R]OCCOC -0.178 -0.273
[R]Nc1cccc(C)c1 1.959 -0.4
[R]CCCN(C)C 0.828 -0.115
[R]C(=O)N1CCCCC1 0.342 0.353
[R]C(=O)NC1CC1 -0.231 0.391
[R]c1cn[nH]c1 -0.16 -0.145
[R]Oc1ccc(Cl)cc1 2.187 -0.022
[R]CC(=O)OC -0.044 -0.031
[R]C(=O)c1ccc(C)cc1 1.982 0.445
[R]c1ccc(C)cc1C 2.912 -0.058
[R]N2CCc1ccccc1C2 1.79 -0.634
[R]c1ccccc1N(=O)=O 1.931 0.159
[R]C1OC(CO)C(O)C(O)C1O -1.561 0.146
[R]CCN1CCCCC1 1.154 -0.11
[R]C(=O)C=C 1.416 0.38
[R]OP(O)(O)=O 0.366 0.057
[R]C(Cc1ccccc1)C(N)=O 1.235 -0.095
[R]CCCOC 0.684 -0.096
[R]CC#C 0.871 -0.054
[R]C(=O)C(C)C 1.729 0.451
[R]Sc1ccccc1 2.012 -0.069
[R]CS 0.344 0.038
[R]OCC1CC1 0.697 -0.261
[R]Nc1cccc(Cl)c1 2.009 -0.313
[R]c1ccccc1Br 2.769 0.029
[R]C(=O)Nc1ccc(Cl)cc1 1.573 0.491
[R]NCCCC 0.878 -0.642
[R]N1CCC(C)CC1 1.084 -0.68
[R]c1cc(C)on1 0.417 0.144
[R]c1cc(OC)ccc1OC 1.472 -0.095
[R]CN1CCCC1 0.506 -0.103
[R]C(=O)Nc1ccc(OC)cc1 0.802 0.435
[R]NC(Cc1ccccc1)C(N)=O 0.571 -0.639
[R]C(=O)NC(C)c1ccccc1 1.563 0.369
[R]c1cc(C)ccc1C 2.912 -0.049
[R]C1CCOC1 0.205 -0.027
[R]Oc1ccc(F)cc1 1.808 -0.031
[R]c1ccc(C)o1 0.462 0.072
[R]C(=O)NCc1ccco1 -0.616 0.391
[R]c1cccc(C)n1 1.235 0.128
[R]c1ccc(C(N)=N)cc1 0.983 0.045
[R]C(O)CO -0.615 0.062
[R]Nc1cccc(OC)c1 1.239 -0.375
[R]c1ccc(Cl)cn1 1.583 0.228
[R]N1CCCCCC1 1.15 -0.674
[R]c1ccoc1 0.232 -0.093
[R]C(=O)NC(C)C 0.129 0.36
[R]c1ccc(O)c(O)c1 1.409 0.034
[R]Cc1cccc2ccccc12 3.376 -0.103
[R]NCC1CCCO1 -0.098 -0.658
[R]c1ccccc1N 1.194 -0.104
[R]CF 0.361 0.067
[R]n2c(=O)c1ccccc1c2=O 0.471 0.078
[R]N(CCC)CCC 1.654 -0.669
[R]CN1CCN(C)CC1 -0.019 -0.095
[R]Nc1cccc(C(F)(F)F)c1 2.374 -0.267
[R]CN1CCCCC1 0.902 -0.104
[R]NC(=O)Cc1ccccc1 0.934 -0.297
[R]C(=O)CCC 1.563 0.456
[R]N(C)Cc1ccccc1 1.808 -0.644
[R]c1ccccc1OCC 2.067 -0.155
[R]NCCO -0.773 -0.65
[R]n1nccn1 -0.184 0.269
[R]NS(=O)(=O)c1ccccc1 1.021 -0.158
[R]C1OC(CO)C(O)C1O -1.189 0.116
[R]c1c(C)cc(C)cc1C 3.379 -0.065
[R]C(=O)NCCc1ccccc1 1.401 0.369
[R]C(C)C(O)=O 0.486 -0.02
[R]c1ccc(C(=O)OC)cc1 1.708 0.114
[R]Nc1ccccn1 0.878 -0.291
[R]NCCOC -0.494 -0.652
[R]C(=O)OC(C)C 0.779 0.489
[R]NCCC 0.481 -0.641
[R]C(N)C(O)=O -0.853 0.119
[R]Nc1ccccc1OC 1.239 -0.435
[R]c1cccc(C(N)=N)c1 0.983 -0.027
[R]C(C)CO 0.412 -0.057
[R]c1ccc(N)nc1 0.581 -0.093
[R]c1nnn[nH]1 -0.076 0.553
[R]CCCN 0.058 -0.107
[R]C(=O)C(F)(F)F 1.65 0.752
[R]CC(=O)NO -0.455 -0.06
[R]c1cc(F)ccc1F 2.256 0.108
[R]C1CCCNC1 0.384 -0.085
[R]NC(=O)C=C -0.034 -0.3
[R]C(=O)N1CCN(C)CC1 -0.579 0.366
[R]CC1CCOCC1 0.925 -0.096
[R]c1cccc(C)c1C 2.912 -0.047
[R]CCc1ccc(OC)c(OC)c1 2.265 -0.103
[R]C(C)(C)C(O)=O 1.151 -0.05
[R]NCc1ccc(F)cc1 1.586 -0.587
[R]C(=O)Nc1ccc(F)cc1 1.194 0.485
[R]c2ccc(N1CCOCC1)cc2 1.899 -0.065
[R]NC(=O)c1cccs1 0.473 -0.275
[R]c1ccc(C(F)(F)F)cn1 1.947 0.322
[R]C(Cc1ccccc1)C(O)=O 2.1 0
[R]C(CC(C)C)C(N)=O 0.745 -0.112
[R]C(C)N -0.177 -0.079
[R]NC(=O)CC -0.283 -0.297
[R]C(=O)NC1CCCC1 0.562 0.36
[R]NC(CC(C)C)C(N)=O 0.08 -0.622
[R]C(=O)NC(CC(C)C)C(N)=O -0.217 0.347
[R]c1ccc(C(C)NC(C)=O)cc1 1.334 0.029
[R]c1ccc(Cl)s1 2.337 0.097
[R]C(=O)c1cccnc1 0.203 0.521
[R]CCN(CC)CC 1.117 -0.098
[R]Nc1ccccc1C 1.959 -0.402
[R]C(=O)c1ccccc1Cl 2.032 0.475
[R]CNC -0.181 -0.093
[R]n1cnnn1 -0.397 0.467
[R]CCF 0.613 0.005
[R]C(=O)Nc1ccc(C)cc1 1.522 0.44
[R]Nc1nccs1 0.422 -0.36
[R]Nc1ccc(F)c(Cl)c1 2.149 -0.259
[R]Cc1ccc(Cl)cc1Cl 3.41 -0.065
[R]c1cccc(Cl)c1F 2.635 0.072
[R]c1ccccc1c2ccccc2 3.662 -0.046
[R]NCC(O)=O -0.788 -0.489
[R]c1ccc(C(C)=O)cc1 1.286 0.105
[R]CCCC(O)=O 0.717 -0.076
[R]Cc1ccc(C(F)(F)F)cc1 3.257 -0.016
[R]c1ccc(O)c(OC)c1 1.44 0.03
[R]c1ccc(F)cn1 1.204 0.211
[R]NCc1cccnc1 0.135 -0.574
[R]S(O)(=O)=O -0.376 0.654
[R]Nc1cccnc1 0.179 -0.307
[R]CCCN1CCCCC1 1.55 -0.115
[R]Oc1ccc(OC)cc1 1.416 -0.109
[R]c1ccc(OC)nc1 1.111 -0.004
[R]Cc1ccccc1C 2.841 -0.117
[R]NC23CC1CC(CC(C1)C2)C3 1.389 -0.669
[R]N1CCN(CC)CC1 0.176 -0.675
[R]Cc1c(F)cccc1F 2.653 -0.057
[R]c1cccc2cccnc12 2.067 -0.079
[R]Cc1ccc(N(=O)=O)cc1 2.327 0.067
[R]C(=O)Nc1cccc(C)c1 1.522 0.44
[R]Nc1ccc(C(F)(F)F)cc1 2.374 -0.239
[R]N1CCCC1=O -0.522 -0.292
[R]C(=O)C1CCCCC1 2.414 0.448
[R]Nc1ccc(S(N)(=O)=O)cc1 0.344 -0.204
[R]C1CCCCCC1 2.568 -0.133
[R]c2nc1ccccc1o2 1.538 0.385
[R]C(CC)CC 2.28 -0.137
[R]NCCN1CCOCC1 -0.693 -0.607
[R]c1ccnc(C)c1 0.836 0.103
[R]c1ccc(O)cc1O 1.409 -0.02
[R]C(=O)c1ccncc1 0.203 0.545
[R]NS(=O)(=O)c1ccc(C)cc1 1.488 -0.171
[R]c1ccccc1C#N 2.013 0.111
[R]N2Cc1ccccc1C2 1.538 -0.59
[R]C(=O)Nc1nccs1 -0.014 0.483
[R]C(CCC(O)=O)C(O)=O 0.046 0.032
[R]NCCC(O)=O -0.607 -0.576
[R]N1CCC1 -0.094 -0.66
[R]c1cccc(OC(F)(F)F)c1 3.47 0.089
[R]c1c(F)cccc1Cl 2.635 0.097
[R]NCC(N)=O -1.653 -0.55
[R]N1CCN(C(C)=O)CC1 -0.864 -0.565
[R]n1cccn1 0.03 0.103
[R]CCCCCCCC 3.534 -0.129
[R]C(C)NC 0.232 -0.122
[R]c1nc(C)cc(C)n1 0.56 0.17
[R]C(N)Cc1ccccc1 1.509 -0.05
[R]c1ccccc1c2nn[nH]n2 1.724 -0.012
[R]Cc1ccc(F)c(F)c1 2.653 -0.019
[R]Nc1ccc(OC(F)(F)F)cc1 2.984 -0.311
[R]C(=O)c1ccccn1 0.602 0.38
[R]C(=O)NCC1CCCO1 -0.395 0.329
[R]CCCCCCC 3.138 -0.129
[R]c1ccc(F)cc1Cl 2.635 0.065
[R]OCCO -0.456 -0.272
[R]C(Cc1ccccc1)NC(C)=O 1.336 -0.112
[R]NC(N)=O -1.183 -0.334
[R]Cc1cccc(C)c1 2.841 -0.117
[R]c1ccc(SC)cc1 2.068 -0.014
[R]Cc1ccc(Br)cc1 3.166 -0.054
[R]OCC(F)(F)F 0.962 -0.044
[R]N(C)S(C)(=O)=O -0.299 -0.229
[R]N1CCC(O)C1 -0.466 -0.622
[R]c1cnn2cccnc12 0.357 -0.242
[R]C(=O)c1cnn2cccnc12 -0.106 0.325
[R]NC(=O)c1cnn2cccnc12 -0.619 -0.381
[R]C(=O)c1cccc(C(F)(F)F)c1 2.397 0.554
[R]c2cc1ccccc1o2 1.692 0.19
[R]c1ncnc2[nH]ccc12 0.487 0.228
[R]C1CCNC1 -0.012 -0.088
[R]NCc1ccc(OC)cc1 1.194 -0.636
[R]C1CNCCO1 -0.453 -0.001
[R]S(=O)(=O)N(C)C -0.299 0.554
[R]N1CCCC1C 0.77 -0.677
[R]C(=O)NCC(N)=O -1.95 0.369
[R]c1cc(Cl)ccc1OC 2.243 -0.047
[R]c1cnc(N)nc1 -0.259 -0.028
[R]C(=O)CCc1ccccc1 2.78 0.473
[R]n1cncn1 -0.138 0.252
[R]C(=O)C(C)NC 0.581 0.45
[R]C(=O)NCc1ccc(F)cc1 1.289 0.39
[R]c1ccncn1 0.421 0.293
[R]NC(=O)C(C)NC -0.869 -0.323
[R]c1ccc(C)cn1 1.532 0.125
[R]C(=O)NCCCC 0.581 0.36
[R]C(C)=C 1.095 -0.066
[R]NCc1ccccn1 0.285 -0.618
[R]Cc1ccc(OC)c(OC)c1 1.868 -0.114
[R]NCc2ccc1OCOc1c2 1.131 -0.596
[R]C(=O)c2ccc1ccccc1c2 2.517 0.453
[R]S(=O)(=O)N1CCCCC1 0.423 0.543
[R]C(=O)N2Cc1ccccc1C2 1.126 0.388
[R]c1cc(Cl)ccc1Cl 3.013 0.106
[R]NCc1ccc(Cl)cc1 1.965 -0.582
[R]Nc1ccccc1N 0.708 -0.462
[R]NC(CCC(O)=O)C(O)=O -0.618 -0.47
[R]C(=O)Nc1cccc(OC)c1 0.802 0.448
[R]C(=O)Nc1ccccc1OC 0.802 0.402
[R]Cc1cccc(C(F)(F)F)c1 3.257 -0.036
[R]C(=O)NC(CCC(O)=O)C(O)=O -0.915 0.437
[R]N1CCOCC1C 0.102 -0.634
[R]Nc1ccccc1Cl 2.009 -0.316
[R]NCC(C)C 0.884 -0.647
[R]SCC 0.673 -0.044
[R]CC1CCCC1 2.172 -0.136
[R]Nc1cccc(Br)c1 2.283 -0.311
[R]n1cnc2c(N)ncnc12 -0.243 0.056
[R]c1ccc(I)cc1 3.235 0.075
[R]S(=O)(=O)Nc1nccs1 0.095 0.545
[R]C(=O)Nc1cccnc1 -0.257 0.492
[R]NC(=O)Nc1ccccc1 0.746 -0.292
[R]Nc1ccc(Br)cc1 2.283 -0.299
[R]Nc1ccc(OCC)cc1 1.581 -0.422
[R]C=CC(O)=O 0.524 0.307
[R]Oc1ccc(C)cc1 2.136 -0.103
[R]c1ccon1 0.416 0.166
[R]SCc1ccccc1 2.107 -0.035
[R]Nc2ccc1OCCOc1c2 0.808 -0.387
[R]C(=O)NCCC(O)=O -0.904 0.41
[R]NC(=O)c1ccc(OC)cc1 0.749 -0.308
[R]C(CC)c1ccccc1 3.101 -0.103
[R]CC(F)F 0.509 0.087
[R]c1ccc(C(=O)OCC)cc1 2.05 0.109
[R]S(=O)(=O)CC -0.273 0.589
[R]OCC(C)C 1.201 -0.277
[R]NCCN(C)C -0.351 -0.633
[R]C1CCC(C)CC1 2.502 -0.131
[R]NCC(F)(F)F 0.645 -0.414
[R]c1cc(F)c(F)cc1F 2.396 0.163
[R]CC(=O)N1CCOCC1 -0.79 -0.103
[R]C(=O)CC(C)C 1.894 0.458
[R]NCc1cccs1 0.669 -0.598
[R]C(C(C)C)C(O)=O 1.213 -0.031
[R]S(=O)(=O)N1CCCC1 0.026 0.545
[R]c1ccc(F)c(C(F)(F)F)c1 3 0.138
[R]Nc1ccccc1F 1.631 -0.324
[R]OC1CCCC1 1.176 -0.285
[R]C#C 0.475 0.09
[R]CCC#N 0.658 0.043
[R]c2cnc1ccccc1c2 2.067 0.07
[R]CCNC(C)=O -0.511 -0.019
[R]Nc1cccc(F)c1 1.631 -0.307
[R]C(=O)c1cccc(OC)c1 1.262 0.461
[R]C(=O)Nc1ccccc1N 0.272 0.44
[R]C(=O)Nc1cccc(Cl)c1 1.573 0.489
[R]Nc1ccc(Cl)c(Cl)c1 2.527 -0.25
[R]c2ccc1[nH]ncc1c2 1.071 -0.066
[R]C1CCC(O)CC1 1.114 -0.148
[R]C(=O)c1ccccc1F 1.654 0.485
[R]NC(Cc1ccccc1)C(O)=O 1.435 -0.557
[R]C(O)c1ccccc1 1.605 -0.009
[R]C=CC(=O)NO 0.145 0.277
[R]N2CCN(c1ccccn1)CC2 1.374 -0.622
[R]NS(=O)(=O)c1ccc(Cl)cc1 1.539 -0.114
[R]Nc2ccc1OCOc1c2 1.176 -0.335
[R]C(=O)COc1ccccc1 2.042 0.572
[R]Cn1ccnc1 -0.443 0.133
[R]C(=O)c1ccc(Br)cc1 2.306 0.518
[R]CCC(F)(F)F 1.814 0.043
[R]NC(=O)NCC -0.594 -0.364
[R]c1cccc(Cl)c1C 2.963 0.034
[R]NC(=O)c1ccc(F)cc1 1.141 -0.256
[R]Cc1cc(F)cc(F)c1 2.653 -0.003
[R]C#Cc1ccc(N)nc1 0.884 0.06
[R]C(=O)c1ccccc1C 1.982 0.445
[R]C(=O)CO -0.017 0.513
[R]C(=O)NCC(O)=O -1.085 0.418
[R]CCl 0.904 0.075
[R]CCc1ccc(OC)cc1 2.517 -0.11
[R]CCc1c[nH]c2ccccc12 2.078 -0.128
[R]NN -0.622 -0.611
[R]c1cccc(C(N)=O)c1 0.811 0.021
[R]C#Cc1ccccc1 2.28 0.103
[R]OCCCN1CCCCC1 0.74 -0.261
[R]NC(=O)N2Cc1ccccc1C2 0.817 -0.342
[R]C1CC1c2ccccc2 2.531 -0.12
[R]CC(C)(C)O 0.501 -0.148
[R]c1ccc(OC)c(Cl)c1 2.243 -0.017
[R]CCc1ccccn1 1.393 -0.125
[R]NC(=O)CCC 0.113 -0.299
[R]c1cccc(N)c1 1.194 -0.046
[R]Nc2nc1ccccc1s2 2.223 -0.311
[R]c1ccccc1S(N)(=O)=O 0.83 0.136
[R]NC(=O)C(C)(C)C 0.944 -0.31
[R]C(=O)c1cccc(Cl)c1 2.032 0.515
[R]Cc2ccc1ccccc1n2 2.398 -0.125
[R]OCCN1CCOCC1 -0.376 -0.273
[R]CCc1ccc(Cl)cc1 3.288 -0.066
[R]COCc1ccccc1 1.813 -0.06
[R]C(=O)c1ccccc1OC 1.262 0.345
[R]CCCCc1ccccc1 3.563 -0.118
[R]c1cnc(N)cn1 -0.332 0.078
[R]Cc1ccc(C(N)=N)cc1 1.379 -0.072
[R]COC(C)=O -0.113 0.053
[R]OCCN(C)C -0.034 -0.299
[R]Nc1cc(C)on1 0.23 -0.318
[R]C1=NCCN1 -0.387 0.249
[R]CSc1ccccc1 2.16 0.064
[R]n1nc(C)cc1C 0.202 0.059
[R]CC(N)C(O)=O -0.601 -0.095
[R]NCc1ccncc1 0.135 -0.56
[R]n1cccc1 0.245 -0.008
[R]C(=O)C(O)=O 0.466 0.747
[R]Cc1ccc(C(O)=O)cc1 2.072 -0.03
[R]C1CCS(=O)(=O)C1 -0.298 0.078
[R]CC(O)CO -0.363 -0.098
[R]NC1CCOCC1 -0.497 -0.598
[R]NC(=O)c1ccccc1Cl 1.52 -0.291
[R]NC1CCN(C)CC1 -0.354 -0.634
[R]c2nc1ccccc1n2C 1.607 0.284
[R]N1CCN(C(=O)OCC)CC1 0.104 -0.593
[R]COP(O)(O)=O 0.514 0.041
[R]C(O)(C(F)(F)F)C(F)(F)F 1.514 0.443
[R]c2cc1ccccc1s2 2.85 0.072
[R]C2COc1ccccc1O2 1.457 0.149
[R]c1ccc(OC(C)C)cc1 2.48 -0.098
[R]C(=O)Nc1ccccc1C 1.522 0.445
[R]C1CCCN1 0.215 -0.004
[R]NC(=O)c1ccc(Cl)cc1 1.52 -0.251
[R]Cc1ccc(OCC)cc1 2.464 -0.125
[R]Nc1ccc(C(O)=O)cc1 1.19 -0.247
[R]C(=O)NCCOC -0.792 0.342
[R]C1=CCCCC1 1.735 -0.107
[R]c1nc(C)cs1 0.774 0.162
[R]c1ccc(C(N)=O)cc1 0.811 0.105
[R]Nc1ccncc1 0.179 -0.273
[R]c1ncccc1C(F)(F)F 1.947 0.274
[R]Oc1ccccc1OC 1.416 -0.125
[R]C(N)=S -0.139 0.695
[R]C(=O)NCCC 0.184 0.361
[R]c1cn(C)cn1 -0.136 -0.068
[R]c1cccc(C(C)=O)c1 1.286 0.018
[R]C1(C#N)CC1 0.985 0.127
[R]CC=C(C)C 1.842 -0.139
[R]C1C(O)Cc2ccccc12 1.682 -0.212
[R]c1cn(C)c2ccccc12 1.532 -0.243
[R]c2ccc1ncccc1c2 2.067 0.038
[R]C(=O)Nc1cc(C)on1 -0.206 0.505
[R]c1cc(C(F)(F)F)ccn1 1.947 0.268
[R]c1c(C)cc(O)cc1C 2.627 -0.033
[R]NCc1ccccc1OC 1.194 -0.702
[R]c1cscn1 0.805 0.109
[R]c1ccc(Cl)c(C(F)(F)F)c1 3.378 0.154
[R]N1CCCC(N)C1 -0.363 -0.66
[R]OCCN1CCCC1 0.292 -0.261
[R]Oc1ccccc1C 2.136 -0.103
[R]OC(=O)c1ccccc1 1.652 -0.084
[R]C(=O)CN -0.364 0.481
[R]NCCCN1CCOCC1 -0.641 -0.612
[R]Nc1ccc(F)cc1F 1.77 -0.264
[R]NC(=O)C(C)C 0.279 -0.304
[R]C(=O)NCC(F)(F)F 0.348 0.477
[R]C(CC(C)C)C(O)=O 1.609 -0.011
[R]N1CCc2ccccc12 1.72 -0.422
[R]N1CCC(O)CC1 -0.414 -0.623
[R]C(=O)C=Cc1ccccc1 2.047 0.371
[R]CCCN1CCN(C)CC1 0.629 -0.112
[R]NCC1CC1 0.38 -0.634
[R]c1cccc(OC)c1OC 1.472 -0.035
[R]c2cccc(c1ccccc1)c2 3.662 -0.012
[R]c1ccc(C)nc1 0.836 0.043
[R]CCOc1ccccc1 2.069 0.01
[R]C1COC1 -0.146 -0.03
[R]NC1C(O)Cc2ccccc12 1.127 -0.642
[R]NCc1cccc(OC)c1 1.194 -0.626
[R]S(=O)(=O)c1ccc(F)cc1 1.206 0.627
[R]C(=O)c2ccc1OCOc1c2 1.199 0.496
[R]NCc1ccc(C)cc1 1.914 -0.634
[R]c1ccc(NS(C)(=O)=O)c(F)c1 1.36 0.114
[R]c1c(C)nn(C)c1C 0.258 -0.167
[R]CC(=O)N(C)C -0.448 -0.134
[R]C2C1CC3CC(C1)CC2C3 2.486 -0.142
[R]c1c(OC)cccc1OC 1.472 -0.199
[R]c1ccc(C)c(Cl)c1 2.963 0.027
[R]OCc2ccc1ccccc1n2 2.003 -0.202
[R]CC(=O)N1CCCC1 -0.122 -0.139
[R]CC1CCC1 1.776 -0.139
[R]C(=O)C(N)Cc1ccccc1 1.859 0.524
[R]CC(=O)c1ccccc1 1.447 -0.101
[R]c1ncns1 0.819 0.345
[R]c2ccc1[nH]ccc1c2 1.286 -0.133
[R]Cc1c(C)cc(O)cc1C 3.024 -0.112
[R]N2CCC(N1CCCCC1)CC2 0.73 -0.656
[R]c1ccnn1C 0.316 0.135
[R]C(=O)Nc2ccc1OCOc1c2 0.739 0.48
[R]Cc1cccc(C(N)=N)c1 1.379 -0.12
[R]C(=O)Nc1ccc(Br)cc1 1.847 0.497
[R]c2cc1ccccc1[nH]2 1.515 0.016
[R]c1ccccc1CC 2.841 -0.042
[R]c1cccc(C(F)(F)F)c1Cl 3.378 0.121
[R]NC(=O)c1ccc(C)cc1 1.469 -0.304
[R]Cc1ccc(OC(F)(F)F)cc1 3.866 -0.057
[R]c1cc(Cl)ccc1C 2.963 0.06
[R]Cc1ccc(C#N)cc1 2.41 -0.017
[R]C(=O)c1cccc(C)c1 1.982 0.448
[R]CC#CC 1.459 -0.076
[R]S(=O)(=O)N(CC)CC 0.386 0.543
[R]C(=O)N2CCc1ccccc1C2 1.378 0.374
[R]c1c(C(C)C)cccc1C(C)C 4.365 -0.046
[R]C(=O)NCc1ccccn1 -0.012 0.364
[R]OCCN1CCCCC1 0.688 -0.304
[R]N1CCCC1C#N 0.432 -0.506
[R]N1CCCC1C(O)=O 0.094 -0.587
[R]c1cccc(NC(C)=O)c1 0.826 -0.06
[R]NC(CC(C)C)C(O)=O 0.945 -0.541
[R]c1cc(C)nc2ccccc12 2.237 0.135
[R]NC(=O)c1ccccn1 0.089 -0.283
[R]C(=O)N1CCCC1C#N 0.02 0.447
[R]C(=O)NCc1cccnc1 -0.162 0.396
[R]C1CNC(=O)C1 -0.777 0.064
[R]OCCCCC 1.591 -0.273
[R]NCc1ccc(C(N)=N)cc1 0.452 -0.603
[R]c1cccc(F)c1F 2.256 0.087
[R]OS(N)(=O)=O -0.636 0.31
[R]C1CCC(N)CC1 0.766 -0.185
[R]C1CCN(C(C)=O)CC1 -0.024 -0.061
[R]NS(=O)(=O)c1ccc(F)cc1 1.16 -0.115
[R]C(=O)NC(CC(C)C)C(O)=O 0.648 0.394
[R]CCCCCCC(=O)NO 1.527 -0.115
[R]CC(C)(C)C(O)=O 1.548 -0.036
[R]Nc1cccc2ccccc12 2.494 -0.356
[R]Cc1c(C)noc1C 0.585 -0.057
[R]Nc1ccc(Cl)cn1 1.396 -0.212
[R]NCC=C 0.411 -0.626
[R]c1ncccc1F 1.204 0.179
[R]C(O)CC(O)=O -0.449 0.098
[R]C(=O)c1ccc(C(C)(C)C)cc1 3.142 0.439
[R]CCc1ccc(S(N)(=O)=O)cc1 1.623 -0.022
[R]Nc1ccc(OC)c(OC)c1 0.986 -0.402
[R]C1CCCc2ccccc12 3.064 -0.103
[R]N=N#N 1.086 0.111
[R]c1ccc(Br)o1 1.359 0.208
[R]C(=O)c1ccc(OC)c(OC)c1 1.009 0.445
[R]Cc1ccc(C(C)(C)C)cc1 4.001 -0.125
[R]CCCn1ccnc1 0.205 -0.016
[R]NCc1ccccc1Cl 1.965 -0.625
[R]C(=O)NCCN1CCOCC1 -0.99 0.386
[R]CCCN1CCCC1 1.154 -0.122
[R]C(=O)C(C)N 0.173 0.472
[R]N1C(=O)CCC1=O -0.953 0.084
[R]OCC=C 0.728 -0.25
[R]CC(C)O 0.423 -0.136
[R]c1n[nH]c(=O)c2CCCCc12 1.415 0.192
[R]CC23CC1CC(CC(C1)C2)C3 2.985 -0.144
[R]C(=O)c1cccc2ccccc12 2.517 0.428
[R]c2cnc1ccccc1n2 1.553 0.25
[R]c1nc[nH]n1 -0.131 0.154
[R]N1CC(C)OC(C)C1 0.515 -0.633
[R]c1ccc[nH]1 0.284 -0.12
[R]S(=O)(=O)Nc1ncns1 0.311 0.774
[R]C(=O)c1cccc(F)c1 1.654 0.518
[R]C(=O)c1ccccc1O 1.23 0.399
[R]c1cnco1 -0.375 0.198
[R]C(=O)NCc1ccc(OC)cc1 0.897 0.358
[R]Nc1ccc(C)c(C)c1 2.426 -0.411
[R]C(=O)Nc1ccccn1 0.442 0.426
[R]Oc1ccc(F)cc1F 1.948 0.029
[R]c1cccn1C 0.53 -0.063
[R]C(=O)NCCO -1.07 0.344
[R]C(=O)Nc1ccc(OCC)cc1 1.145 0.432
[R]c1nnnn1C 0.17 0.508
[R]CC(=O)Nc1ccccc1 0.987 -0.069
[R]c1csc(C)n1 0.953 0.084
[R]C(=O)c1cnccn1 -0.71 0.456
[R]C(N)Cc1c(C)cc(O)cc1C 2.159 -0.041
[R]c1ccn(C)n1 0.486 0.022
[R]c1ccc(C)s1 1.619 -0.003
[R]C(C)(C)N -0.098 -0.095
[R]NC(=O)c1cccnc1 -0.31 -0.235
[R]C(=O)N1CCCC1C(O)=O -0.318 0.38
[R]C(CCCCN)C(N)=O -0.684 -0.107
[R]CCOCC 0.63 -0.058
[R]Cc1ccc(F)cc1F 2.653 -0.061
[R]c1ccc(Cl)c(F)c1 2.635 0.133
[R]S(=O)(=O)C(C)C 0.14 0.573
[R]N(C)c1ccccc1 1.738 -0.425
[R]NC(=O)C1CCCCC1 0.964 -0.307
[R]N2Cc1ccncc1C2 0.226 -0.527
[R]C(=O)c1ccc(N(=O)=O)cc1 1.468 0.646
[R]c1noc(C)n1 0.33 0.222
[R]C(=O)N2Cc1ccncc1C2 -0.186 0.429
[R]Nc1cc(C(F)(F)F)ccn1 1.761 -0.177
[R]NC(CCCCN)C(N)=O -1.349 -0.609
[R]C(=O)C1CCCC1 2.018 0.451
[R]NC(=O)N2Cc1ccncc1C2 -0.495 -0.307
[R]C(=O)NC(CCCCN)C(N)=O -1.646 0.356
[R]c2cn1nc(OC)sc1n2 1.312 0.065
[R]CNC(C)=O -0.763 0.097
[R]Cc1n[nH]c(=O)c2CCCCc12 1.347 -0.098
[R]NC1CCCCCC1 1.652 -0.65
[R]CC(O)CC(O)=O -0.197 -0.08
[R]NC1CCC(O)CC1 0.197 -0.653
[R]C(C)C(N)=O -0.378 -0.114
[R]C1CN2CCC1CC2 0.59 -0.096
[R]C(=O)Nc1ccccc1Cl 1.573 0.464
[R]Sc1ccc(Cl)cc1 2.53 -0.016
[R]C(=O)Nc1cccc(F)c1 1.194 0.492
[R]NC1CCCNC1 -0.316 -0.601
[R]C(=O)NCc1ccc(Cl)cc1 1.668 0.391
[R]N(CCCC)CCCC 2.447 -0.669
[R]c2ccc1ncsc1c2 2.206 0.07
[R]CC(=O)NCc1ccccc1 1.082 -0.126
[R]C(=O)Nc1ccccc1F 1.194 0.464
[R]c1ccc(Cl)cc1C 2.963 0.04
[R]NC(=O)C(N)Cc1ccccc1 0.409 -0.245
[R]NS(=O)(=O)Cc1ccccc1 1.116 -0.131
[R]CCc1ccc(F)cc1 2.91 -0.069
[R]N1CCN(S(C)(=O)=O)CC1 -0.498 -0.554
[R]c1cc[nH]n1 0.239 0.057
[R]c1cncc(Cl)c1 1.184 0.149
[R]Oc1ccccc1Cl 2.187 -0.027
[R]c1cncs1 0.805 0.098
[R]C(=O)c1ccc(O)cc1O 0.946 0.413
[R]c1nonc1N 0.117 0.437
[R]OC1OC(CO)C(O)C(O)C1O -1.508 -0.25
[R]CCc1ccc(O)cc1 2.486 -0.087
[R]c1ncccc1C 1.532 0.135
[R]Cc1c(Cl)cccc1Cl 3.41 -0.077
[R]N1CCC(F)C1 0.137 -0.582
[R]Nc1ccc(CC)cc1 2.355 -0.4
[R]c1ccc(C(F)(F)F)nc1 1.947 0.242
[R]c1nnc(C)s1 0.968 0.355
[R]C(=O)CCC(O)=O 0.331 0.519
[R]c1ccc(NS(C)(=O)=O)cc1 1.22 0.021
[R]COc1ccc(Cl)cc1 2.335 0.073
[R]c1ncco1 -0.093 0.304
[R]c1cccc2[nH]ccc12 1.286 -0.095
[R]C(N)CCCNC(N)=N -1.079 -0.012
[R]CN(CC)CC 0.865 -0.125
[R]NCC1CCOCC1 -0.074 -0.618
[R]NCCCc1ccccc1 2.095 -0.628
[R]C(=O)C1NC2CCC1C2 0.949 0.426
[R]C1CCC(C(O)=O)CC1 1.502 -0.087
[R]C1NC2CCC1C2 0.599 -0.134
[R]C(=O)C(N)CCCNC(N)=N -0.73 0.494
[R]NC(=O)C1NC2CCC1C2 -0.501 -0.335
[R]CC(=O)NCc1ccco1 -0.683 -0.11
[R]c1ccc(Cl)cc1F 2.635 0.075
[R]CCCc1c[nH]cn1 0.343 -0.158
[R]CP(O)(O)=O -0.064 0.068
[R]C(=O)CCCC 1.959 0.456
[R]c1ccnc(N)n1 0.14 0.228
[R]c1cc(Cl)ccc1OC(F)F 3.097 0.029
[R]OCc1cccc(F)c1 1.903 -0.21
[R]NC(=O)C(C)N -1.277 -0.296
[R]NC1CCCc2ccccc12 2.292 -0.598
[R]NCC#N -0.45 -0.429
[R]C(C)(C)CC 2.317 -0.15
[R]c1ccccc1C(=O)OC 1.708 -0.087
[R]C(=O)CCl 1.13 0.587
[R]C(=O)Nc1ccc(Cl)cn1 0.96 0.47
[R]C2Cc1ccccc1C2 2.667 -0.065
[R]C(=O)NCc1cccs1 0.372 0.378
[R]C(=O)OCCCC 1.231 0.492
[R]c1cc(F)ccc1OC 1.864 -0.036
[R]CCCN(CC)CC 1.513 -0.117
[R]N1CCN(C(C)C)CC1 0.589 -0.677
[R]C(C)(C)CO 0.918 -0.082
[R]Oc1ccc(C(F)(F)F)cn1 1.938 -0.055
[R]NC(CC)c1ccccc1 2.329 -0.629
[R]c1cccc(S(N)(=O)=O)c1 0.83 0.076
[R]c1cc(C)ccn1 1.532 0.133
[R]N2CCN(c1ncccn1)CC2 0.534 -0.628
[R]N1CCN(CCO)CC1 -0.61 -0.694
[R]NS(=O)(=O)c1cccs1 0.792 -0.158
[R]C(=O)NN -0.919 0.405
[R]S(=O)(=O)c1ccc(C)cc1 1.534 0.575
[R]C(O)C(F)(F)F 0.803 0.241
[R]CCNC 0.07 -0.08
[R]C(=O)c1cccc(N(=O)=O)c1 1.468 0.638
[R]c1ccc(N(CC)CC)cc1 2.927 -0.193
[R]NCCC(C)C 1.208 -0.645
[R]c1ccc(OP(O)(O)=O)cc1 2.104 0.035
[R]C(=O)N(C)Cc1ccccc1 1.396 0.36
[R]C(=O)c1ccc(Cl)cc1Cl 2.55 0.526
[R]Cc1cc(F)c(F)cc1F 2.792 -0.001
[R]C1CCCCCCC1 2.965 -0.144
[R]Nc1ccc(C(=O)OCC)cc1 1.564 -0.264
[R]C(C)COC 0.691 -0.061
[R]N1CCCc2ccccc12 2.116 -0.462
[R]NC(=O)CN -1.814 -0.288
[R]N2CCC(c1ccccc1)CC2 2.301 -0.661
[R]C(=O)COC 0.261 0.508
[R]c1ccc(Cl)nc1 1.554 0.144
[R]C(=O)NCc1ccc(C)cc1 1.617 0.36
[R]c1ccccc1OC(F)(F)F 3.47 -0.003
[R]C(=O)c1ccc(Cl)c(Cl)c1 2.55 0.559
[R]CC(=O)NC -0.694 -0.125
[R]C(=O)c2cc1ccccc1o2 1.229 0.44
[R]c1cccc2cnccc12 1.668 0.064
[R]C1CC2CCC1C2 1.933 -0.133
[R]C(=O)C1CCC1 1.622 0.456
[R]c1ccc(F)c(C)c1 2.584 0.018
[R]C(=O)c2ccc1OCCOc1c2 0.831 0.453
[R]Nc1cc(C)cc(C)c1 2.426 -0.408
[R]NC(=O)OCC 0.056 -0.245
[R]C(C)c1ccc(F)cc1 2.844 -0.057
[R]Oc1ccc(Cl)cc1Cl 2.705 0.037
[R]Oc1cccc(C)c1 2.136 -0.103
[R]Cc1ccccc1C(F)(F)F 3.257 -0.101
[R]CCC(=O)OC 0.352 -0.025
[R]NC(=O)c1ccccc1F 1.141 -0.286
[R]Nc1ccc(OC)cc1OC 0.986 -0.468
[R]c1ccc(OC(F)F)cc1 2.579 -0.028
[R]Nc1ccc(C(C)C)cc1 2.685 -0.402
[R]C(=O)C23CC1CC(CC(C1)C2)C3 3.063 0.435
[R]Cc1ccc(S(C)(=O)=O)cc1 1.519 -0.003
[R]c1cccc(S(C)(=O)=O)c1 1.122 0.065
[R]c1nccn1C -0.024 0.162
[R]c1ccnc2ccccc12 2.067 0.151
[R]c1cc(C(C)(C)C)on1 2.273 0.132
[R]N(O)C=O -0.182 0.021
[R]c2cnc1[nH]ccc1c2 0.732 -0.044
[R]c1ccc(C#N)c(C(F)(F)F)c1 2.896 0.233
[R]c1cccc(CC)c1 2.841 -0.038
[R]NC1(C#N)CC1 -0.07 -0.479
[R]Nc1c(C)cccc1C 2.426 -0.555
[R]C(=O)NCC#N -0.748 0.475
[R]C(=O)N1CCCCCC1 0.738 0.345
[R]c1ccc(OCCCC)cc1 2.932 -0.084
[R]c1ccc(OCCC)cc1 2.536 -0.084
[R]c2nc(c1ccccc1)cs2 2.687 0.185
[R]c1ccc(OC)c(F)c1 1.864 -0.001
[R]Nc1ccc(C)cc1C 2.426 -0.414
[R]S(C)=O -0.806 0.246
[R]OCCCN1CCOCC1 -0.324 -0.243
[R]C(=O)NC1(C#N)CC1 -0.367 0.477
[R]N(C(C)C)C(C)C 1.543 -0.718
[R]c1ccc(Cl)c(C)c1 2.963 0.04
[R]c1csc2ccccc12 2.451 -0.009
[R]C(=O)Nc2nc1ccccc1s2 1.786 0.502
[R]OCc1ccc(F)cc1 1.903 -0.216
[R]c1cnc(N)nc1N -0.343 -0.115
[R]S(=O)(=O)NC -0.661 0.586
[R]CC=Cc1ccccc1 2.906 -0.093
[R]C1CCCN1C 0.576 -0.155
[R]C(=O)Nc1ccc(C(O)=O)cc1 0.753 0.516
[R]Cc1ccsc1 1.446 -0.109
[R]C(=O)N1CCC(C)CC1 0.672 0.353
[R]OCCF 0.147 -0.202
[R]Nc1cncnc1 -0.465 -0.22
[R]c1cccc2[nH]ncc12 1.071 0.045
[R]NC(=O)C(N)CCCNC(N)=N -2.18 -0.216
[R]NC(=O)Nc1cccc(C)c1 1.213 -0.296
[R]c1ccc(Br)s1 2.638 0.116
[R]C(=O)NCCN(C)C -0.648 0.371
[R]c1ccc(CN)cc1 1.095 -0.038
[R]NC(=O)c1cccc(OC)c1 0.749 -0.294
[R]c1cc(C)[nH]n1 0.24 0.043
[R]c1nnc(C)o1 0.214 0.412
[R]C(=O)c1ccc(O)cc1 1.23 0.473
[R]Oc1cccc(Cl)c1 2.187 -0.03
[R]OCc1ccccn1 0.602 -0.207
[R]C(=O)N(CCC)CCC 1.242 0.345
[R]C(=O)NCC(C)C 0.587 0.358
[R]C#CC 1.063 0.046
[R]C(N)Cc1cc(F)c(F)cc1F 1.928 0.024
[R]C(=O)Nc1ccc(F)cc1F 1.334 0.502
[R]CN2CCc1ccccc1C2 1.938 -0.012
[R]c1cccc(I)c1 3.235 0.048
[R]SCC(O)=O -0.128 0.057
[R]n1ccc(=O)[nH]c1=O -1.105 0.057
[R]CCC1=CCCCC1 2.527 -0.122
[R]Cc1c(F)cccc1Cl 3.031 -0.065
[R]Nc1c(F)cccc1F 1.77 -0.387
[R]c1cccnc1C 0.836 0.027
[R]Cc1cc(C)nc2ccccc12 2.634 -0.044
[R]OC(=O)C(C)(C)C 1.594 -0.096
[R]NC(=O)c1cccc(Cl)c1 1.52 -0.253
[R]C(=O)NC(CC)c1ccccc1 2.031 0.372
[R]c1cc(C)ccc1OC 2.192 -0.155
[R]N1CCCC(C)C1 1.156 -0.679
[R]CNC(C)C 0.574 -0.098
[R]CCC1CCCCC1 2.965 -0.134
[R]COCC 0.379 -0.066
[R]Nc1cc(C(C)(C)C)on1 2.086 -0.329
[R]NCCN -1.12 -0.62
[R]C(=O)NCCCN1CCOCC1 -0.938 0.377
[R]C(O)CC(O)CC(O)=O -0.769 0.045
[R]C1CCCCN1 0.611 -0.072
[R]c1sccc1C 1.916 -0.001
[R]C(=O)Nc1cc(C(C)(C)C)on1 1.65 0.499
[R]c2nnn3cnc1[nH]ccc1c23 0.089 0.034
[R]c2nnc(c1ccccc1)o2 2.127 0.423
[R]n1nnc2ccccc12 1.209 0.211
[R]NC(=O)c1ccccc1OC 0.749 -0.357
[R]Nc1ccc(O)cc1 1.207 -0.362
[R]c1c(Cl)cncc1Cl 1.702 0.212
[R]c2ccc1OCCc1c2 1.706 -0.057
[R]C(CO)c1ccccc1 1.629 -0.025
[R]NC(=O)c1ccccc1C 1.469 -0.294
[R]NC(C)C(N)=O -1.115 -0.557
[R]NC(=O)Nc1ccc(Cl)cc1 1.264 -0.256
[R]C(=O)c1nccs1 0.14 0.399
[R]c2nc(c1ccccc1)oc2C 1.991 0.068
[R]NCCCN(C)C -0.298 -0.629
[R]C(N)CC(O)=O -0.796 0.022
[R]Nc1cccc(C(O)=O)c1 1.19 -0.304
[R]c1ccc(CO)cc1 1.442 -0.019
[R]Nc1ccccc1C(O)=O 1.19 -0.292
[R]CC1CCNCC1 0.708 -0.128
[R]c1ccc(C#N)cn1 1.101 0.314
[R]CCC=C(C)C 2.239 -0.128
[R]c1ncc[nH]1 -0.27 0.187
[R]c2cc1ccccc1oc2=O 1.416 0.018
[R]NC(CCSC)C(N)=O -1.128 -0.576
[R]CCS(C)(=O)=O -0.215 0.022
[R]C1OC(C(=O)NCC)C(O)C1O -1.355 0.173
[R]Nc1c(C)cc(C)cc1C 2.893 -0.566
[R]C(CCSC)C(N)=O -0.408 -0.071
[R]C(=O)NC(CCSC)C(N)=O -1.425 0.375
[R]C(=O)Nc1c(F)cccc1F 1.334 0.426
[R]c2cc(C1CC1)[nH]n2 0.926 0.048
[R]S(=O)(=O)Nc1ccon1 -0.097 0.565
[R]NC(=O)CCc1ccccc1 1.33 -0.285
[R]c2ccc1CCCc1c2 2.804 -0.052
[R]C(=O)C(N)CC(O)=O -0.446 0.545
[R]C(=O)c1ccc(C(F)(F)F)cc1 2.397 0.56
[R]n1cnc2ccccc12 1.039 0.067
[R]C(=O)N1CCc2ccccc12 1.283 0.44
[R]c1ccc(Br)cc1F 2.909 0.094
[R]OCc1ccc(Cl)cc1 2.282 -0.212
[R]CC(C)NC(C)=O -0.098 -0.096
[R]C(=O)NS(C)(=O)=O -0.958 0.584
[R]C(=O)NCCC(C)C 0.911 0.358
[R]C(=O)NCc1ccccc1Cl 1.668 0.36