smiles
stringlengths 13
254
| qed
float64 0.01
0.95
| ADRB1
float64 -17.6
11.3
⌀ | PGR
float64 -43.72
9.74
⌀ | PPARA
float64 -4.55
9.91
⌀ | PPARG
float64 -4.02
9.53
⌀ |
|---|---|---|---|---|---|
S1C(NC(O)C2=CN(C(O)=C2)C3=CC=C(C=C3)C)=NN=C1C
| 0.644687 | 5.64687 | 4.64687 | 5.24687 | 5.14687 |
O=C(NCC(N1CCC=2C(C1)=CC=CC2)C3=CC=CN=C3)C(=O)NC4=C(C(=CC=C4)C)C
| 0.609743 | 6.69743 | 3.19743 | 5.89743 | 6.09743 |
ClC1=C(OCCCNCCO)C=C(Cl)C=C1
| 0.742622 | 4.126216 | 3.326216 | 3.326216 | 3.126216 |
S1C(NC(=O)C2CC2)=NC(=C1C(OCC)=O)C
| 0.834081 | 5.340814 | 5.140814 | 5.040814 | 4.640814 |
O1C2[C@H]1/C(=N/O[C@H](C=3ON=C(C=4C(=CC(=CC4C)C)C)C3)C)/[C@H]5[C@@H](N6N(C(=O)N(C6=O)C7=CC=CC=C7)CC5)[C@@H]2O
| 0.294663 | 4.046629 | 0.746629 | 1.146629 | 3.346629 |
O=C(NNC(=O)C=1C=CC(=CC1)C)CCN2N=NC=3C2=CC=CC3
| 0.713682 | 7.436824 | 6.036824 | 6.536824 | 6.936824 |
O=C(NC1CCCCC1)C(N(C2=CC=C(C=C2)C)C(=O)CNC(=O)C=3OC=CC3)C=4C=CC=NC4
| 0.514681 | 4.946811 | 1.346811 | 3.746811 | 3.246811 |
O=C1C(=CC2=C1C=CC=C2)CC=3OC=CC3
| 0.761943 | 6.319425 | 5.719425 | 5.619425 | 5.519425 |
ClC1=CC=C(C(=O)NC=2SC(SCC3=NC4=C(C=C(C=C4)C)C(O)=C3)=NN2)C=C1
| 0.321891 | 4.218914 | 1.418914 | 3.318914 | 2.918914 |
O(C(=O)C1(N(CC1)C(=O)C=2C=CC(=CC2)C)C)CC
| 0.7833 | 4.932998 | 5.832998 | 4.932998 | 3.932998 |
O=C1N(N=CC2=C(N(CCCC(=O)NC3=C(C=C(C=C3C)C)C)C(=C21)C)C)C4=CC=CC=C4
| 0.449058 | 5.790581 | 1.990581 | 4.490581 | 3.790581 |
O1N=C(N=C1CN(CC2=NC=3C(N2)=CC=CC3)C)CC4CC4
| 0.75676 | 6.267603 | 6.167603 | 5.767603 | 6.067603 |
O=C1C=2C(C3=C1C=CC=C3)=CC=C(/N(=O)=N/C4=CC5=C(C=6C(C5=O)=CC=CC6)C=C4)C2
| 0.201463 | 5.614631 | 0.214631 | 2.814631 | 2.114631 |
ClC1=CC=C(C=2N=C3N(N=C4CCCCC4=N3)C2)C=C1
| 0.688326 | 5.783257 | 5.283257 | 5.683257 | 4.883257 |
S(=O)(=O)(N1CCOCC1)C=2C=C3C(C=4C(C3=NN(C)C)=CC(S(=O)(=O)N5CCOCC5)=CC4)=CC2
| 0.462368 | 5.423678 | 1.623678 | 2.723678 | 4.323678 |
O[C@@H](C(=O)C(O)C=O)[C@@H](O)C(O)O
| 0.171573 | -2.684271 | -2.884271 | -3.084271 | -2.684271 |
O=C(NC=1C=C(C(=CC1)C)C)CN2N=NC(=C2N)C(=O)NCC3=CC(OC)=CC=C3
| 0.54963 | 5.896299 | 2.796299 | 5.396299 | 4.096299 |
P(OC=1C=C(C=CC1)C)(=O)(N(CC)CC)N(CC)CC
| 0.67448 | 3.144802 | 3.844802 | 3.344802 | 2.244802 |
O=C1N2CCN(C1CCCC(=O)C=3C2=CC=C(C3)C)C(=O)C
| 0.735347 | 6.653469 | 7.253469 | 4.653469 | 4.353469 |
OCC1(CCN(CC1)C/C=C/C=2C(OC)=CC=CC2)CC3=CC=CC=C3
| 0.817534 | 7.475338 | 6.275338 | 6.575338 | 6.075338 |
O=C(N1C=2C(N=C1)=CC=CC2)C3=CC(=C(C=C3)C)C
| 0.663562 | 6.535625 | 6.335625 | 6.035625 | 4.035625 |
O=C1NC(=O)N(C=2N=C(N3CCCCCC3)N(CCN4CCCCCC4)C21)C
| 0.862109 | 7.921089 | 8.221089 | 5.021089 | 6.921089 |
S1C(CC(OCC(=O)C2=C(N(C(=C2)C)C=3C=C(C=CC3)C(F)(F)F)C)=O)C(=O)NC4=C1C=CC=C4
| 0.363704 | 4.637041 | 0.237041 | 3.537041 | 3.937041 |
OC=1N(C=C2C1C(=CC=C2)C(=O)NC3=C(OCC)C=CC=C3)CCOC
| 0.679314 | 5.593137 | 4.193137 | 4.293137 | 4.693137 |
BrC=1C=C(CCNC(=O)C=2OC(Br)=CC2)C=CC1OC
| 0.827201 | 6.672011 | 5.572011 | 6.072011 | 5.772011 |
FC(F)(F)OC=1C=C(NC(=O)C2(OC3=NC=CC(=C3C2)C4=CC(NC(=O)C)=CC=C4)C)C=CC1
| 0.550476 | 7.604756 | 3.104756 | 5.104756 | 6.104756 |
S1/C(/C(=O)N(CC2=CC=CC=C2)C1=S)=C/C3=CC=C(OCC(=O)O)C=C3
| 0.605916 | 4.459161 | 2.959161 | 3.659161 | 3.459161 |
O1CCC(CC1)(C2=CC=C(OC)C=C2)C(=O)NC3=NOC(=C3)C
| 0.938507 | 7.885067 | 7.685067 | 7.785067 | 7.085067 |
N1(C2=NN=C(C3=C2C=CC=C3)C4=CC=C(C=C4)C)CCC(CC1)C
| 0.676884 | 8.268836 | 3.168836 | 5.468836 | 5.168836 |
S1C2=C(CSC=3C2=CC=CC3)C=C1C(=O)NC=4C=CC(C(C)C)=CC4
| 0.581935 | 6.419348 | 3.119348 | 5.419348 | 3.919348 |
O=C1N(C=2C=C(C=CC2)C)C(=O)NC(=O)C1
| 0.713973 | 5.439732 | 4.839732 | 4.639732 | 4.039732 |
S(C=1N(C(CC(=O)C1C(OC)=O)C2=CC=CC=C2)C3=CC=CC=C3)C
| 0.615058 | 3.95058 | 3.65058 | 2.15058 | 2.45058 |
OC1=NC(NN=CC=2C3=C(NC2)C=CC=C3)=CN=N1
| 0.48566 | 4.156598 | 3.156598 | 2.756598 | 2.656598 |
S(=O)(=O)(N1CCN(CC1)C2=CC=C(F)C=C2)C=3SC(=NN3)NC(=O)C4=C(OC)C=CC=C4
| 0.543947 | 5.339472 | 3.239472 | 5.939472 | 4.839472 |
O=C1N(CC(=NC(=O)NC2=CC(CC)=CC=C2)C3=C1C=CC=C3)C
| 0.92172 | 9.717202 | 8.417202 | 9.317202 | 8.117202 |
S(=O)(=O)(N(C=1C=CC(C(=O)NCC(N2CCCC2)C3=CC=CC=C3)=CC1)C)C4=CC=C(C=C4)C
| 0.522571 | 5.825711 | 2.225711 | 5.025711 | 4.225711 |
O1C(CN(C(C(C)C)C=2N(N=NN2)C(CC)(C)C)CC3=CC=CN=C3)=CC=C1
| 0.551994 | 3.019936 | 3.219936 | 2.719936 | 2.119936 |
S(=O)(=O)(N1C(CCCC1)CCNC(=O)C(=O)NC2=C(F)C=CC=C2)C3=CC=C(C=C3)C
| 0.665945 | 7.159452 | 4.759452 | 6.859452 | 5.959452 |
O(CC(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)C3=CC=C(O)C=C3
| 0.659535 | 6.295353 | 5.895353 | 6.295353 | 5.195353 |
O=C(N(CC)CC)C1CN(CCC1)CC2=CC=3OCOC3C=C2
| 0.836382 | 6.763818 | 5.963818 | 6.663818 | 6.163818 |
S(CC(=O)N1CC(OC(C1)C)C)C=2SC(NC=3C=C(OC)C=CC3)=NN2
| 0.754811 | 6.448112 | 5.448112 | 5.648112 | 6.048112 |
O(C(CN1CCN(CC1)C)C)C(=O)C=2C=CC(OCC)=CC2
| 0.750756 | 5.407565 | 4.707565 | 4.807565 | 4.307565 |
S1C=2C(N=C1SCC(=O)NCCCC)=CC=C(NC(=O)CSC=3SC(=NN3)N)C2
| 0.305269 | 1.052691 | -1.247309 | 1.652691 | 1.552691 |
O1[C@H]([C@H](CN([C@H](CO)C)C(=O)C2=C1C(NC(=O)NC3=C(ON=C3C)C)=CC=C2)C)CN(C)C(=O)NC4=CC=C(OC)C=C4
| 0.300069 | 2.60069 | -1.39931 | -0.09931 | 1.40069 |
S(=O)(=O)(NNC(=O)C(=O)NC1=C(OC)C=CC=C1)C2=CC=3C(C=C2)=CC=CC3
| 0.447186 | 4.971864 | 2.871864 | 3.871864 | 4.271864 |
S(C=1N(C(=NN1)C=2C=CC(=CC2)C)C3=CC=C(OC)C=C3)CC(=O)NC=4C=CC(OC5=CC=CC=C5)=CC4
| 0.215211 | 2.752111 | -0.447889 | 1.252111 | 1.452111 |
ClC1(Cl)C(C1)(C)C(OCC(=O)NC=2C=C(S(=O)(=O)N=C3NCCCCC3)C=CC2)=O
| 0.482176 | 5.621763 | 1.121763 | 4.621763 | 3.921763 |
ClC1(C(CC(=O)C)C2=CC=CC=C2)C(=O)C=3C(C1=O)=CC=CC3
| 0.633914 | 5.039135 | 5.439135 | 5.439135 | 3.439135 |
S(C1=NC=2C3CCN(CC3)C2C=C1C#N)CC(=O)NC=4C=CC(=CC4)C(F)(F)F
| 0.745694 | 7.656938 | 6.056938 | 6.656938 | 5.156938 |
FC1=CC=C(CNC(=O)CN2C=3C(C=4N(N=C(N4)C=5C=CC(=CC5)C)C2=O)=CC=CC3)C=C1
| 0.452892 | 5.928922 | 2.728922 | 4.628922 | 4.528922 |
S(C(C)C(=O)N)C=1N2C(=NN1)C=CC=C2
| 0.775538 | 4.855381 | 4.355381 | 4.755381 | 4.755381 |
O1CCN(CC1)/C=N/C=2N(N=CC2C#N)C
| 0.529162 | 1.391623 | 1.791623 | 1.891623 | 1.091623 |
FC(F)(F)C=1C=C(NC2=NC(OC)=NC(OC)=N2)C=CC1
| 0.935846 | 8.258456 | 8.158456 | 7.258456 | 7.158456 |
O=C(NCCCN1CCCCC1)C2=CC3=C(N(C(=C3C)C)C)C=C2
| 0.854737 | 8.24737 | 6.54737 | 7.34737 | 6.84737 |
S(=O)(=O)(N1N=C(CC1C2=CC=CC=C2)C3=CC=C(N=S(O)(=O)C)C=C3)C
| 0.862899 | 8.128986 | 5.128986 | 7.428986 | 6.628986 |
O(C(C)(C)C)C(=O)[C@@H](NC(=O)C=1NC=NC1C(=O)N[C@H](C(OC(C)(C)C)=O)C)C
| 0.601126 | 4.211261 | 3.111261 | 3.811261 | 2.711261 |
FC(F)(F)C=1C=C(NC(=O)/C=C/C)C=CC1
| 0.774881 | 5.648809 | 5.348809 | 5.348809 | 5.348809 |
S=1(O)(O)=CC(N(C(=O)C=2C=CC(S(=O)(=O)N3CCCC3)=CC2)C)CC1
| 0.767297 | 6.27297 | 3.17297 | 5.67297 | 4.77297 |
BrC1=CC(CN(CC(=O)NCCC2=CC=C(S(=O)(=O)N)C=C2)C)=C(OC)C=C1
| 0.583162 | 5.331615 | 2.731615 | 4.331615 | 3.831615 |
O=C(NC1CCC(CC1)C)C(NC(=O)N)C(CC)C
| 0.710284 | 4.40284 | 4.20284 | 4.50284 | 3.30284 |
O=C(NC=1N=CC(=CC1)C)CCN2N=C(N(=O)=O)C=C2C
| 0.667761 | 5.777614 | 4.877614 | 4.877614 | 5.077614 |
S(=O)(=O)(NC1=CC(C2=NN=C(N3CCCC3)C=C2)=CC=C1)C4=C(F)C=CC(F)=C4
| 0.684402 | 7.444015 | 4.444015 | 7.044015 | 7.744015 |
FC(F)(F)CCC(=O)NC1=C2O[C@@H]([C@H](CN([C@@H](CO)C)C(=O)C2=CC=C1)C)CN(C(=O)NC3CCCCC3)C
| 0.445436 | 3.854361 | 0.354361 | 1.454361 | 1.954361 |
O(C1=C([C@@H]2NC=3C([C@H]4[C@@H]2CC=C4)=CC(=CC3)C(=O)O)C=CC=C1OC)C
| 0.807091 | 7.970908 | 7.270908 | 7.270908 | 6.070908 |
O(C(C)(C)C)C(=O)N1CCC=2ON=C(C2C1=O)C=3C=CC(N)=CC3
| 0.807746 | 8.177456 | 6.577456 | 5.477456 | 5.877456 |
O=C(N(CC(C)C)CC(C)C)NC=1C=C(N(=O)=O)C=CC1
| 0.640895 | 4.408951 | 4.308951 | 3.408951 | 3.208951 |
O(C1=CC=2N(C(C)C)C=NC2C(NC(=O)C=3C=CC(N)=CC3)=C1)C(CC)CO
| 0.541931 | 4.419314 | 2.119314 | 3.819314 | 3.219314 |
FC=1C(CC(OCC(=O)NC(=O)NC2CCCC2)=O)=CC=CC1
| 0.807898 | 7.178981 | 5.878981 | 6.578981 | 6.578981 |
O1CCN(CC1)C(=O)CN2CCC=3ON=C(C3C2=O)C=4C=CC(N5N=NC(=C5)C6=CC=CC=C6)=CC4
| 0.428308 | 5.983078 | 2.483078 | 4.583078 | 4.083078 |
O1C(CC2=C1N=CC=C2C3=CC=4OCOC4C=C3)(C)C(=O)NCCC5=CC=CC=C5
| 0.707105 | 8.171053 | 4.271053 | 7.371053 | 6.771053 |
FC1=CC=C(N2C(O)=C3C(N(OC3=C2O)C4=CC=CC=C4)C5=CC(OC)=C(O)C=C5)C=C1
| 0.433673 | 4.036729 | 0.436729 | 2.236729 | 3.336729 |
O(C1=NC=NC=2N(CC3=CC=CC=C3)C=NC21)C4=CC=C(OC)C=C4
| 0.557801 | 4.978013 | 3.978013 | 3.878013 | 4.578013 |
O(C=1C=C(CNCC=2C(N(=O)=O)=CC=CC2)C=CC1OC)C
| 0.628574 | 4.785741 | 4.285741 | 4.485741 | 3.785741 |
O=C(N[C@H](C(=O)N1[C@@H](CCC1)C(=O)NCC2=CC=CC=C2)CC(C)C)C3CC3
| 0.720307 | 6.30307 | 4.90307 | 5.80307 | 5.70307 |
O1[C@H]2[C@@H]1CCN3C(C2)=C4C(=C3O)C=CC=C4
| 0.682932 | 4.62932 | 5.12932 | 4.62932 | 5.02932 |
FC=1C(CCNC=2N3N=CN=C3N=C4C2CCCC4)=CC=CC1
| 0.804797 | 7.547973 | 7.147973 | 6.547973 | 6.147973 |
FC1=C(C=2N=C3C(=C(O)C2)C=CC=C3)C=CC(F)=C1
| 0.717111 | 7.171115 | 6.671115 | 6.271115 | 5.371115 |
S1C(C=2N(NC(=O)C=3C(OC)=CC=CC3OC)C(=O)C=4C(N2)=CC=CC4)=CC=C1
| 0.547327 | 4.273267 | 2.373267 | 3.573267 | 3.673267 |
N(CC1=CC=CC=C1)(CC2=CC=CC=C2)C3=NC=NC=4N(N=NC34)CC5=CC=CC=C5
| 0.398916 | 4.689161 | 1.889161 | 3.089161 | 2.589161 |
O=C(NC=1N(C=C2C1C=CC=C2)C=3C=CC(=CC3)C(OC)=O)NC=4C=CC=CC4
| 0.482353 | 4.823534 | 0.723534 | 5.223534 | 3.323534 |
FC=1C(N(C(=O)CCNC(=O)CN2C(=O)C3=C(N=C2)C=CC=C3)CC)=CC=CC1
| 0.662889 | 6.828894 | 5.728894 | 5.628894 | 5.628894 |
S1C(C(N2CCN(CC2)C3=CC=CC=C3)C=4SC=CC4)=C(O)N5N=CN=C15
| 0.571448 | 4.614483 | 2.914483 | 2.514483 | 3.914483 |
S(=O)(=O)(N)C=1C=CC(NC=2SC=C(N2)C=3OC(=CC3)C)=CC1
| 0.763152 | 6.331523 | 3.931523 | 5.731523 | 6.331523 |
O=C(N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)C=4C=CC(OC4)=O
| 0.70383 | 6.838298 | 5.538298 | 5.838298 | 6.338298 |
S(C=1N(CCCC)C(=NN1)C=2OC=CC2)CC(=O)C3=CC=4OCCOC4C=C3
| 0.416924 | 3.069241 | 1.469241 | 2.569241 | 3.069241 |
O1C[C@@H](NC(=O)[C@@H](CC(=O)N(CC2=CC=CC=C2)CCO)CC=CCCCC1=O)C(C)(C)C
| 0.504098 | 3.240982 | 0.940982 | 1.640982 | 1.840982 |
ClC=1C(C(=O)NC(=O)NC=2SC3=C(N2)C=C(OC)C=C3)=C(Cl)C=CC1
| 0.679631 | 6.296312 | 3.096312 | 4.596312 | 4.796312 |
OC=1N(C(O)=C2C3C4C(C4)C(C21)C=C3)C=C(O)NC=5C=6C(=NC=CC6)C=CC5
| 0.406786 | 4.567862 | 1.367862 | 2.867862 | 2.667862 |
S1N=C(C(=O)NC2=CC=C(C(=O)N3CCN(CC3)C4=CC=C(OC)C=C4)C=C2)C=5C1=CC=CC5
| 0.462335 | 4.423352 | 2.223352 | 2.823352 | 3.723352 |
O1N([C@@H]2[C@H]([C@@H]1C)C(=O)N3[C@@H](C2)C=4NC=5C(C4CC3)=C(C=CC5)C=6C(=CC=CC6)C)C
| 0.664097 | 6.640966 | 4.040966 | 5.840966 | 6.740966 |
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(=O)N/N=C/C=2C=CC(OC)=CC2)C3=CC=CC=C3
| 0.396764 | 3.267637 | -0.032363 | 2.967637 | 1.767637 |
O=C(NCCC1=CC=CC=C1)CN2N=C(C=3C=CC(OC)=CC3)C=CC2=O
| 0.698928 | 7.289277 | 5.689277 | 6.289277 | 5.389277 |
O=C1N2N=C(C(=C2NC(=C1)C)C=3C=CC=CC3)CC4=CC=C(OC)C=C4
| 0.614726 | 5.847258 | 4.947258 | 4.247258 | 4.847258 |
O1[C@H](OCC2=CC=C(C=C2)CO)CC(=CC1C(=O)N3CCOCC3)C4=CC=5OCOC5C=C4
| 0.71918 | 7.991805 | 4.191805 | 6.891805 | 7.491805 |
ClC=1SC(C=2N=C3N(C2NC4=C(C=CC=C4)C)C(=CC=C3)C)=CC1
| 0.483499 | 4.734992 | 4.834992 | 2.234992 | 2.534992 |
ClC=1C=C(C2=NN3C(C(=O)N(CC=4N=C(OC4C)C5=C(OC)C(OC)=CC=C5)C=C3)=C2)C=CC1OCC
| 0.275875 | 3.458751 | -0.241249 | 3.258751 | 1.458751 |
ClC=1C=CC(=CC1)/C(/N)=N/OC(OC2=CC=CC=C2)=O
| 0.235224 | 0.952241 | 0.652241 | 0.552241 | 0.752241 |
FC1=C(C(=O)N([C@@H]2[C@@H](CN3[C@@H](C2)C=4NC5=C(C4CC3)C=CC=C5C=6C=C(C=CC6)C)[C@@H](O)C)C)C=CC=C1
| 0.368328 | 4.983275 | 0.283275 | 0.583275 | 3.883275 |
O(C=1C(=CC=CC1)C)CC(=O)NCC(=O)N/N=C/C=C/C2=CC=CC=C2
| 0.565683 | 4.956829 | 3.156829 | 5.356829 | 3.856829 |
O=C(NC=1C=CC(C(C)C)=CC1)NCC2=CC=CN=C2
| 0.891792 | 8.117925 | 6.817925 | 6.917925 | 7.117925 |
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