Datasets:
compound_id string | smiles_input string | smiles_standardized string | source string | provenance string | passed_mpo_filter bool | mw float64 | logp float64 | tpsa float64 | hbd float64 | hba float64 | heavy_atoms float64 | fsp3 float64 | pka_representative float64 | cns_mpo_score float64 | efflux_MDR1_HUMAN float64 | efflux_A4D1D2_HUMAN float64 | efflux_ABCG2_HUMAN float64 | efflux_MRP1_HUMAN float64 | efflux_MRP2_HUMAN float64 | efflux_MRP4_HUMAN float64 | efflux_S47A1_HUMAN float64 | efflux_S22A8_HUMAN float64 | p_bbb float64 | heuristic_reason string | heuristic_veto string | score_total float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ENAM22_s_2____86557____86539____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCCCC1 | CCOc1ccccc1N=c1scc(C)n1C1CCCCC1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.99432 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.858158 | 5.858158 | 4.700227 | 3.200017 | 1.09914 | 4.354722 | 4.361525 | 5.505932 | 0.954214 | classifier | false | 0.954214 |
ENAM22_s_2____86557____86541____124148 | CCOCCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | CCOCCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91572 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8296 | 5.841396 | 5.841396 | 4.783922 | 2.923442 | 1.784963 | 4.41421 | 4.331864 | 5.580136 | 0.87461 | classifier | false | 0.87461 |
ENAM22_s_2____86557____236117____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=CC=CS1 | CCOc1ccccc1N=c1scc(C)n1Cc1cccs1 | ENAMINE_HAC22_24 | enamine_real | true | 330.478 | 4.59892 | 26.52 | 0 | 4 | 22 | 0.235294 | null | 3.326 | 4.365393 | 4.365393 | 4.750022 | 3.138298 | 1.019839 | 3.68055 | 4.05762 | 5.297107 | 0.936116 | classifier | false | 0.936116 |
ENAM22_s_2____86557____236119____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCNC(C)=O | CCOc1ccccc1N=c1scc(C)n1CCNC(C)=O | ENAMINE_HAC22_24 | enamine_real | true | 319.43 | 2.62522 | 55.62 | 1 | 4 | 22 | 0.375 | null | 5.6874 | 4.666438 | 4.666438 | 5.128288 | 3.587723 | 1.203497 | 5.121657 | 4.46821 | 5.875966 | 0.768097 | classifier | false | 0.768097 |
ENAM22_s_2____86557____388012____10212972 | CCOC1=CC=CC=C1N=C1SC=C(C2=CC=CO2)N1CC | CCOc1ccccc1N=c1scc(-c2ccco2)n1CC | ENAMINE_HAC22_24 | enamine_real | true | 314.41 | 4.4606 | 39.66 | 0 | 4 | 22 | 0.235294 | null | 3.983 | 4.647695 | 4.647695 | 5.046721 | 2.731893 | 1.094146 | 3.386334 | 3.982689 | 4.889038 | 0.951853 | classifier | false | 0.951853 |
ENAM22_s_2____86557____388012____12213608 | CCOC1=CC=CC=C1N=C1SC=C(C2=COC=C2)N1CC | CCOc1ccccc1N=c1scc(-c2ccoc2)n1CC | ENAMINE_HAC22_24 | enamine_real | true | 314.41 | 4.4606 | 39.66 | 0 | 4 | 22 | 0.235294 | null | 3.983 | 4.714836 | 4.714836 | 5.337999 | 2.217062 | 1.325367 | 3.583396 | 4.061926 | 4.946409 | 0.965747 | classifier | false | 0.965747 |
ENAM22_s_2____86557____645414____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)(C)C | CCOc1ccccc1N=c1scc(C)n1CCC(C)(C)C | ENAMINE_HAC22_24 | enamine_real | true | 318.486 | 4.92532 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.795897 | 4.795897 | 4.297712 | 3.103534 | 1.164661 | 4.485132 | 4.361178 | 5.604763 | 0.884808 | classifier | false | 0.884808 |
ENAM22_s_2____86557____745514____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=CSC=C1 | CCOc1ccccc1N=c1scc(C)n1Cc1ccsc1 | ENAMINE_HAC22_24 | enamine_real | true | 330.478 | 4.59892 | 26.52 | 0 | 4 | 22 | 0.235294 | null | 3.326 | 4.689217 | 4.689217 | 4.808193 | 3.642417 | 0.942217 | 3.608195 | 4.156179 | 5.112831 | 0.639324 | classifier | false | 0.639324 |
ENAM22_s_2____86557____773266____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCCOC | CCOc1ccccc1N=c1scc(C)n1CCCCOC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91572 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8296 | 5.619665 | 5.619665 | 4.776351 | 3.118578 | 1.307971 | 5.012721 | 4.334638 | 5.070437 | 0.905123 | classifier | false | 0.905123 |
ENAM22_s_2____86557____1028222____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCOCC1 | CCOc1ccccc1N=c1scc(C)n1C1CCOCC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.84062 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8672 | 5.395697 | 5.395697 | 4.615076 | 2.84346 | 1.661649 | 3.749896 | 4.368497 | 5.760167 | 0.931562 | classifier | false | 0.931562 |
ENAM22_s_2____86557____1563066____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CCOC1 | CCOc1ccccc1N=c1scc(C)n1CC1CCOC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.52562 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 4.0247 | 4.861668 | 4.861668 | 4.590674 | 2.826151 | 1.641665 | 3.79446 | 4.487793 | 6.184823 | 0.945653 | classifier | false | 0.945653 |
ENAM22_s_2____86557____2009650____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(C)COC | CCOc1ccccc1N=c1scc(C)n1CC(C)COC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.77162 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9017 | 4.647116 | 4.647116 | 4.926515 | 3.199205 | 1.162532 | 4.907568 | 4.555525 | 5.019451 | 0.952927 | classifier | false | 0.952927 |
ENAM22_s_2____86557____2536488____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCSCC1 | CCOc1ccccc1N=c1scc(C)n1C1CCSCC1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.55722 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.945806 | 5.945806 | 4.556079 | 3.186298 | 1.215427 | 3.838821 | 4.361353 | 5.525766 | 0.951588 | classifier | false | 0.951588 |
ENAM22_s_2____86557____3313562____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCCC#N | CCOc1ccccc1N=c1scc(C)n1CCCCC#N | ENAMINE_HAC22_24 | enamine_real | true | 315.442 | 4.183 | 50.31 | 0 | 4 | 22 | 0.411765 | null | 4 | 5.489553 | 5.489553 | 4.502335 | 3.755115 | 1.053476 | 4.117423 | 4.101491 | 5.235989 | 0.924963 | classifier | false | 0.924963 |
ENAM22_s_2____86557____5136648____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCCSC | CCOc1ccccc1N=c1scc(C)n1CCCCSC | ENAMINE_HAC22_24 | enamine_real | true | 336.526 | 4.63232 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.431664 | 5.431664 | 4.630184 | 3.210153 | 0.991539 | 4.738208 | 4.409114 | 5.124267 | 0.722227 | classifier | false | 0.722227 |
ENAM22_s_2____86557____5137550____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CC=CCC1 | CCOc1ccccc1N=c1scc(C)n1C1CC=CCC1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.77032 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.695038 | 5.695038 | 4.920812 | 3.189424 | 1.168858 | 3.635478 | 4.34875 | 5.223056 | 0.963839 | classifier | false | 0.963839 |
ENAM22_s_2____86557____6955674____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC1CCC1 | CCOc1ccccc1N=c1scc(C)n1CCC1CCC1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.67932 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.580854 | 5.580854 | 4.54484 | 3.31426 | 1.39378 | 4.634771 | 4.473153 | 5.976518 | 0.950739 | classifier | false | 0.950739 |
ENAM22_s_2____86557____7023710____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CCCS1 | CCOc1ccccc1N=c1scc(C)n1CC1CCCS1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.38472 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.274942 | 5.274942 | 4.300906 | 3.112704 | 1.269435 | 4.141854 | 4.360385 | 5.825356 | 0.946263 | classifier | false | 0.946263 |
ENAM22_s_2____86557____7044178____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1C=CCCC1 | CCOc1ccccc1N=c1scc(C)n1C1C=CCCC1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.77032 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.884538 | 5.884538 | 4.813573 | 3.323873 | 1.181939 | 4.096843 | 4.427664 | 5.421625 | 0.965221 | classifier | false | 0.965221 |
ENAM22_s_2____86557____7048722____124148 | C#CCCCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | C#CCCCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.29262 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.556707 | 5.556707 | 4.903888 | 3.359892 | 0.941024 | 4.021807 | 4.198674 | 5.217765 | 0.879241 | classifier | false | 0.879241 |
ENAM22_s_2____86557____7105130____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(C)(C)OC | CCOc1ccccc1N=c1scc(C)n1CC(C)(C)OC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91412 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8304 | 4.352818 | 4.352818 | 4.58653 | 2.924341 | 1.037165 | 4.172268 | 4.292925 | 5.439136 | 0.915443 | classifier | false | 0.915443 |
ENAM22_s_2____86557____8625946____124148 | C=CCSCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | C=CCSCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.40832 | 26.52 | 0 | 4 | 22 | 0.352941 | null | 3.326 | 5.265932 | 5.265932 | 4.63008 | 3.415902 | 1.083879 | 4.231616 | 4.16361 | 5.370615 | 0.867619 | classifier | false | 0.867619 |
ENAM22_s_2____86557____8696862____124148 | C#CCOCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | C#CCOCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 316.426 | 3.13892 | 35.75 | 0 | 4 | 22 | 0.352941 | null | 4.218 | 5.459808 | 5.459808 | 5.001164 | 3.129038 | 1.214579 | 4.232889 | 4.046923 | 5.359067 | 0.768929 | classifier | false | 0.768929 |
ENAM22_s_2____86557____8750006____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CC(OC)C1 | CCOc1ccccc1N=c1scc(C)n1C1CC(OC)C1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.83902 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.868 | 4.618886 | 4.618886 | 4.918294 | 2.938305 | 0.939626 | 3.982395 | 4.520998 | 4.926757 | 0.764068 | classifier | false | 0.764068 |
ENAM22_s_2____86557____8750430____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCOC(C)C | CCOc1ccccc1N=c1scc(C)n1CCOC(C)C | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91412 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8304 | 4.767103 | 4.767103 | 4.308432 | 3.093204 | 1.206492 | 4.817746 | 4.577098 | 5.169908 | 0.951952 | classifier | false | 0.951952 |
ENAM22_s_2____86557____8992630____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)(C)O | CCOc1ccccc1N=c1scc(C)n1CCC(C)(C)O | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.65012 | 46.75 | 1 | 4 | 22 | 0.470588 | null | 4.1749 | 4.803745 | 4.803745 | 4.530769 | 3.06928 | 1.777348 | 4.598276 | 4.634152 | 5.657339 | 0.718874 | classifier | false | 0.718874 |
ENAM22_s_2____86557____9284716____124148 | C#CC(CCC)N1C(C)=CSC1=NC1=CC=CC=C1OCC | C#CC(CCC)n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.46352 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.950938 | 4.950938 | 4.821904 | 3.294274 | 1.270232 | 4.291205 | 4.8043 | 5.110302 | 0.964532 | classifier | false | 0.964532 |
ENAM22_s_2____86557____9294020____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCCOC1 | CCOc1ccccc1N=c1scc(C)n1C1CCCOC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.84062 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8672 | 6.138297 | 6.138297 | 4.418278 | 3.051542 | 1.891402 | 4.319046 | 4.292333 | 5.89461 | 0.914869 | classifier | false | 0.914869 |
ENAM22_s_2____86557____9320504____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(C)(C)CC | CCOc1ccccc1N=c1scc(C)n1CC(C)(C)CC | ENAMINE_HAC22_24 | enamine_real | true | 318.486 | 4.92532 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.393878 | 4.393878 | 4.536469 | 2.980159 | 1.192435 | 4.144639 | 4.25785 | 5.501697 | 0.872086 | classifier | false | 0.872086 |
ENAM22_s_2____86557____9322426____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CC(F)(F)C1 | CCOc1ccccc1N=c1scc(C)n1C1CC(F)(F)C1 | ENAMINE_HAC22_24 | enamine_real | true | 324.396 | 4.45932 | 26.52 | 0 | 3 | 22 | 0.4375 | null | 3.326 | 4.648505 | 4.648505 | 5.187089 | 3.269598 | 1.29007 | 4.230061 | 4.557467 | 5.18606 | 0.970725 | classifier | false | 0.970725 |
ENAM22_s_2____86557____9448314____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1(SC)CC1 | CCOc1ccccc1N=c1scc(C)n1CC1(SC)CC1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.38472 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.083 | 5.083 | 4.62453 | 3.2228 | 1.4536 | 3.809395 | 4.325612 | 5.333027 | 0.948574 | classifier | false | 0.948574 |
ENAM22_s_2____86557____9456654____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CCSC1 | CCOc1ccccc1N=c1scc(C)n1CC1CCSC1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.24222 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.175305 | 5.175305 | 4.380525 | 3.363655 | 1.147554 | 3.692602 | 4.298639 | 5.796821 | 0.932609 | classifier | false | 0.932609 |
ENAM22_s_2____86557____9476478____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC1(C)CC1 | CCOc1ccccc1N=c1scc(C)n1CCC1(C)CC1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.67932 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.127372 | 5.127372 | 4.241109 | 3.265705 | 1.538921 | 4.756212 | 4.957787 | 5.413119 | 0.937667 | classifier | false | 0.937667 |
ENAM22_s_2____86557____9631006____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1(F)CCC1 | CCOc1ccccc1N=c1scc(C)n1CC1(F)CCC1 | ENAMINE_HAC22_24 | enamine_real | true | 320.433 | 4.38132 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.326 | 5.446892 | 5.446892 | 4.610952 | 3.524499 | 1.486176 | 4.089301 | 4.797811 | 5.776803 | 0.979333 | classifier | false | 0.979333 |
ENAM22_s_2____86557____9745904____124148 | C#CC(C(C)C)N1C(C)=CSC1=NC1=CC=CC=C1OCC | C#CC(C(C)C)n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.31942 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.435564 | 4.435564 | 4.807622 | 2.96653 | 1.091791 | 4.041785 | 4.276621 | 4.892944 | 0.953812 | classifier | false | 0.953812 |
ENAM22_s_2____86557____9786924____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCC2CC21 | CCOc1ccccc1N=c1scc(C)n1C1CCC2CC21 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.46012 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.666582 | 5.666582 | 4.846431 | 3.653041 | 1.459077 | 3.715839 | 4.432474 | 5.307796 | 0.938335 | classifier | false | 0.938335 |
ENAM22_s_2____86557____9819198____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCSCC | CCOc1ccccc1N=c1scc(C)n1CCCSCC | ENAMINE_HAC22_24 | enamine_real | true | 336.526 | 4.63232 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.887412 | 5.887412 | 4.274616 | 3.196573 | 1.113777 | 4.546523 | 4.307601 | 5.284715 | 0.877117 | classifier | false | 0.877117 |
ENAM22_s_2____86557____9984018____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@H]1C[C@@H](OC)C1 | CCOc1ccccc1N=c1scc(C)n1[C@H]1C[C@@H](OC)C1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.83902 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.868 | 4.618886 | 4.618886 | 4.918294 | 2.938305 | 0.939626 | 3.982395 | 4.520998 | 4.926757 | 0.764068 | classifier | false | 0.764068 |
ENAM22_s_2____86557____10176168____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCSC(C)C | CCOc1ccccc1N=c1scc(C)n1CCSC(C)C | ENAMINE_HAC22_24 | enamine_real | true | 336.526 | 4.63072 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 4.771615 | 4.771615 | 4.631859 | 3.333775 | 1.195455 | 4.596725 | 4.504851 | 4.99684 | 0.931644 | classifier | false | 0.931644 |
ENAM22_s_2____86557____10177272____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCC1(C)C | CCOc1ccccc1N=c1scc(C)n1C1CCC1(C)C | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.85022 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.942548 | 4.942548 | 4.559171 | 3.311314 | 1.383949 | 4.349416 | 5.045012 | 5.363993 | 0.952805 | classifier | false | 0.952805 |
ENAM22_s_2____86557____10210524____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCC(F)C1 | CCOc1ccccc1N=c1scc(C)n1C1CCC(F)C1 | ENAMINE_HAC22_24 | enamine_real | true | 320.433 | 4.55222 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.326 | 5.257584 | 5.257584 | 4.736746 | 3.37376 | 1.165369 | 3.906031 | 4.680784 | 5.4394 | 0.957949 | classifier | false | 0.957949 |
ENAM22_s_2____86557____10228698____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@H]1CCCOC1 | CCOc1ccccc1N=c1scc(C)n1[C@H]1CCCOC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.84062 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8672 | 6.138297 | 6.138297 | 4.418278 | 3.051542 | 1.891402 | 4.319046 | 4.292333 | 5.89461 | 0.914869 | classifier | false | 0.914869 |
ENAM22_s_2____86557____10345592____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(CC)OC | CCOc1ccccc1N=c1scc(C)n1CC(CC)OC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91412 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8304 | 4.534623 | 4.534623 | 4.863542 | 3.115318 | 0.945615 | 3.670585 | 4.23849 | 5.221664 | 0.91435 | classifier | false | 0.91435 |
ENAM22_s_2____86557____10430596____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCCSC1 | CCOc1ccccc1N=c1scc(C)n1C1CCCSC1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.55722 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.943236 | 5.943236 | 4.558825 | 3.281464 | 1.309616 | 4.108156 | 4.351566 | 5.585886 | 0.932979 | classifier | false | 0.932979 |
ENAM22_s_2____86557____10544018____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC=CC1CC1 | CCOc1ccccc1N=c1scc(C)n1CC=CC1CC1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.45532 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.84901 | 4.84901 | 4.452201 | 3.149342 | 1.056061 | 3.660488 | 4.664512 | 5.630059 | 0.932284 | classifier | false | 0.932284 |
ENAM22_s_2____86557____10639944____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)(F)F | CCOc1ccccc1N=c1scc(C)n1CCC(C)(F)F | ENAMINE_HAC22_24 | enamine_real | true | 326.412 | 4.53442 | 26.52 | 0 | 3 | 22 | 0.4375 | null | 3.326 | 4.805589 | 4.805589 | 4.641934 | 3.533792 | 1.15678 | 4.60868 | 4.480346 | 5.378229 | 0.916901 | classifier | false | 0.916901 |
ENAM22_s_2____86557____10689934____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C[C@H]1CCCO1 | CCOc1ccccc1N=c1scc(C)n1C[C@H]1CCCO1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.66812 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9534 | 5.228222 | 5.228222 | 4.251655 | 3.276326 | 1.504972 | 4.280309 | 4.298409 | 6.18984 | 0.928439 | classifier | false | 0.928439 |
ENAM22_s_2____86557____10740834____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C[C@@H]1C[C@H]1CC | CCOc1ccccc1N=c1scc(C)n1C[C@@H]1C[C@H]1CC | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.53522 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.250673 | 4.250673 | 4.444414 | 3.01938 | 1.185974 | 4.033924 | 4.565592 | 5.410297 | 0.932144 | classifier | false | 0.932144 |
ENAM22_s_2____86557____10742018____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)OC | CCOc1ccccc1N=c1scc(C)n1CCC(C)OC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 3.91412 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.8304 | 4.372858 | 4.372858 | 4.756423 | 3.055602 | 1.42844 | 5.1464 | 4.542465 | 4.971516 | 0.937123 | classifier | false | 0.937123 |
ENAM22_s_2____86557____10909554____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@@H]1C[C@H]1C(C)C | CCOc1ccccc1N=c1scc(C)n1[C@@H]1C[C@H]1C(C)C | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.70612 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.794126 | 4.794126 | 4.604634 | 3.164794 | 1.481494 | 4.760467 | 4.757599 | 4.836958 | 0.96151 | classifier | false | 0.96151 |
ENAM22_s_2____86557____10966910____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CSC(C)C1 | CCOc1ccccc1N=c1scc(C)n1C1CSC(C)C1 | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.55562 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 4.898084 | 4.898084 | 4.523766 | 3.091746 | 1.362844 | 4.44115 | 4.425853 | 5.198019 | 0.94461 | classifier | false | 0.94461 |
ENAM22_s_2____86557____11244398____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CC12CC2 | CCOc1ccccc1N=c1scc(C)n1CC1CC12CC2 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.28922 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.122751 | 5.122751 | 4.904909 | 3.449148 | 1.521109 | 4.034302 | 4.306011 | 5.764074 | 0.949823 | classifier | false | 0.949823 |
ENAM22_s_2____86557____11352020____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CC1(F)F | CCOc1ccccc1N=c1scc(C)n1CC1CC1(F)F | ENAMINE_HAC22_24 | enamine_real | true | 324.396 | 4.14432 | 26.52 | 0 | 3 | 22 | 0.4375 | null | 3.326 | 4.876459 | 4.876459 | 4.957008 | 3.339348 | 1.290324 | 3.958528 | 4.575228 | 5.502126 | 0.97426 | classifier | false | 0.97426 |
ENAM22_s_2____86557____11620506____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCSC1C | CCOc1ccccc1N=c1scc(C)n1C1CCSC1C | ENAMINE_HAC22_24 | enamine_real | true | 334.51 | 4.55562 | 26.52 | 0 | 4 | 22 | 0.470588 | null | 3.326 | 5.176316 | 5.176316 | 4.58874 | 3.428047 | 1.517121 | 3.711728 | 4.389305 | 5.320608 | 0.924088 | classifier | false | 0.924088 |
ENAM22_s_2____86557____11760154____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCC1CC1 | CCOc1ccccc1N=c1scc(C)n1CCCC1CC1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.67932 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.85775 | 5.85775 | 4.345921 | 3.247725 | 1.350239 | 4.225287 | 4.322554 | 5.79142 | 0.957756 | classifier | false | 0.957756 |
ENAM22_s_2____86557____11950568____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C[C@@H]1CCCO1 | CCOc1ccccc1N=c1scc(C)n1C[C@@H]1CCCO1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.66812 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9534 | 5.228222 | 5.228222 | 4.251655 | 3.276326 | 1.504972 | 4.280309 | 4.298409 | 6.18984 | 0.928439 | classifier | false | 0.928439 |
ENAM22_s_2____86557____11970254____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CCCO1 | CCOc1ccccc1N=c1scc(C)n1CC1CCCO1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.66812 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9534 | 5.228222 | 5.228222 | 4.251655 | 3.276326 | 1.504972 | 4.280309 | 4.298409 | 6.18984 | 0.928439 | classifier | false | 0.928439 |
ENAM22_s_2____86557____11970534____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)CC | CCOc1ccccc1N=c1scc(C)n1CCC(C)CC | ENAMINE_HAC22_24 | enamine_real | true | 318.486 | 4.92532 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.981772 | 4.981772 | 4.237449 | 3.158805 | 1.264866 | 4.929883 | 4.583339 | 5.258023 | 0.947768 | classifier | false | 0.947768 |
ENAM22_s_2____86557____11987154____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCC(C)(C)F | CCOc1ccccc1N=c1scc(C)n1CCC(C)(C)F | ENAMINE_HAC22_24 | enamine_real | true | 322.449 | 4.62732 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.326 | 4.84287 | 4.84287 | 4.420902 | 3.436976 | 1.292214 | 4.608006 | 4.614769 | 5.468084 | 0.901795 | classifier | false | 0.901795 |
ENAM22_s_2____86557____12107354____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1SCCS1 | CCOc1ccccc1N=c1scc(C)n1CC1SCCS1 | ENAMINE_HAC22_24 | enamine_real | true | 352.55 | 4.29522 | 26.52 | 0 | 5 | 22 | 0.4375 | null | 3.326 | 5.112761 | 5.112761 | 4.181854 | 3.115518 | 1.118649 | 3.686455 | 4.273409 | 5.343779 | 0.901813 | classifier | false | 0.901813 |
ENAM22_s_2____86557____12113644____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CC(C)(C)C1 | CCOc1ccccc1N=c1scc(C)n1C1CC(C)(C)C1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.85022 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.494172 | 4.494172 | 4.587158 | 3.062058 | 1.24747 | 4.828258 | 4.858898 | 5.132845 | 0.957987 | classifier | false | 0.957987 |
ENAM22_s_2____86557____12130376____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCOCCF | CCOc1ccccc1N=c1scc(C)n1CCOCCF | ENAMINE_HAC22_24 | enamine_real | true | 324.421 | 3.47522 | 35.75 | 0 | 4 | 22 | 0.4375 | null | 4.0499 | 5.625444 | 5.625444 | 4.956323 | 3.270696 | 1.319871 | 4.278763 | 4.28743 | 5.522007 | 0.941618 | classifier | false | 0.941618 |
ENAM22_s_2____86557____12156534____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1(C)CC1Br | CCOc1ccccc1N=c1scc(C)n1CC1(C)CC1Br | ENAMINE_HAC22_24 | enamine_real | true | 381.339 | 4.66262 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.1736 | 4.963545 | 4.963545 | 4.524639 | 3.16095 | 1.446367 | 4.63848 | 4.965065 | 5.554343 | 0.941341 | classifier | false | 0.941341 |
ENAM22_s_2____86557____12156606____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1CC(C)C1 | CCOc1ccccc1N=c1scc(C)n1CC1CC(C)C1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.53522 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.610116 | 4.610116 | 4.567344 | 3.099693 | 1.330451 | 4.609735 | 4.62616 | 5.392589 | 0.949709 | classifier | false | 0.949709 |
ENAM22_s_2____86557____12211138____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=CC=NS1 | CCOc1ccccc1N=c1scc(C)n1Cc1ccns1 | ENAMINE_HAC22_24 | enamine_real | true | 331.466 | 3.99392 | 39.41 | 0 | 5 | 22 | 0.25 | null | 3.9735 | 4.078621 | 4.078621 | 4.989326 | 3.146492 | 1.144153 | 3.745824 | 4.274436 | 5.178607 | 0.911277 | classifier | false | 0.911277 |
ENAM22_s_2____86557____12305646____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CC2(CC2)C1 | CCOc1ccccc1N=c1scc(C)n1C1CC2(CC2)C1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.60422 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.133092 | 5.133092 | 4.975563 | 3.426373 | 1.466306 | 4.048923 | 4.488046 | 5.187598 | 0.94855 | classifier | false | 0.94855 |
ENAM22_s_2____86557____12343564____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@H]1C[C@H](OC)C1 | CCOc1ccccc1N=c1scc(C)n1[C@H]1C[C@H](OC)C1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.83902 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.868 | 4.618886 | 4.618886 | 4.918294 | 2.938305 | 0.939626 | 3.982395 | 4.520998 | 4.926757 | 0.764068 | classifier | false | 0.764068 |
ENAM22_s_2____86557____12351776____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=COC=N1 | CCOc1ccccc1N=c1scc(C)n1Cc1cocn1 | ENAMINE_HAC22_24 | enamine_real | true | 315.398 | 3.52542 | 52.55 | 0 | 5 | 22 | 0.25 | null | 4.2373 | 4.606099 | 4.606099 | 4.907377 | 2.604296 | 1.576721 | 4.127653 | 4.373373 | 5.441546 | 0.770318 | classifier | false | 0.770318 |
ENAM22_s_2____86557____12893988____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1C=CCC1 | CCOc1ccccc1N=c1scc(C)n1CC1C=CCC1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.45532 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.115206 | 5.115206 | 4.688391 | 3.113319 | 1.157213 | 3.644036 | 4.387215 | 5.767713 | 0.953446 | classifier | false | 0.953446 |
ENAM22_s_2____86557____12896130____124148 | C=CC=CCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | C=CC=CCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.62142 | 26.52 | 0 | 3 | 22 | 0.277778 | null | 3.326 | 4.843659 | 4.843659 | 4.886613 | 3.410242 | 0.968015 | 4.024466 | 4.264133 | 5.20833 | 0.845139 | classifier | false | 0.845139 |
ENAM22_s_2____86557____13036658____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C1CCC(C)C1 | CCOc1ccccc1N=c1scc(C)n1C1CCC(C)C1 | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.85022 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.189276 | 5.189276 | 4.491066 | 3.203191 | 1.255766 | 4.420369 | 4.603573 | 5.421209 | 0.956795 | classifier | false | 0.956795 |
ENAM22_s_2____86557____13135892____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCC(F)F | CCOc1ccccc1N=c1scc(C)n1CCCC(F)F | ENAMINE_HAC22_24 | enamine_real | true | 326.412 | 4.53442 | 26.52 | 0 | 3 | 22 | 0.4375 | null | 3.326 | 5.229726 | 5.229726 | 4.696129 | 3.47452 | 1.224098 | 4.330106 | 4.506513 | 5.261717 | 0.958649 | classifier | false | 0.958649 |
ENAM22_s_2____86557____13147536____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCOC1CC1 | CCOc1ccccc1N=c1scc(C)n1CCOC1CC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.66812 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9534 | 5.50505 | 5.50505 | 4.290295 | 3.292342 | 1.41341 | 4.440928 | 4.550948 | 5.629816 | 0.928546 | classifier | false | 0.928546 |
ENAM22_s_2____86557____13272056____124148 | C#CC1(CN2C(C)=CSC2=NC2=CC=CC=C2OCC)CC1 | C#CC1(Cn2c(C)csc2=Nc2ccccc2OCC)CC1 | ENAMINE_HAC22_24 | enamine_real | true | 312.438 | 3.90252 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.3747 | 5.012268 | 5.012268 | 4.857593 | 3.349218 | 1.292624 | 3.664937 | 4.303899 | 5.543988 | 0.953164 | classifier | false | 0.953164 |
ENAM22_s_2____86557____13654644____124148 | C=C1CC(CN2C(C)=CSC2=NC2=CC=CC=C2OCC)C1 | C=C1CC(Cn2c(C)csc2=Nc2ccccc2OCC)C1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.45532 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.775595 | 4.775595 | 4.799851 | 3.255633 | 1.207831 | 4.149462 | 4.735279 | 5.518465 | 0.961657 | classifier | false | 0.961657 |
ENAM22_s_2____86557____13711962____124148 | CCC[C@H]1C[C@@H]1N1C(C)=CSC1=NC1=CC=CC=C1OCC | CCC[C@H]1C[C@@H]1n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.85022 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 5.095908 | 5.095908 | 4.541032 | 3.224477 | 1.437516 | 4.236192 | 4.368794 | 4.875044 | 0.923155 | classifier | false | 0.923155 |
ENAM22_s_2____86557____13823712____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=CN=CS1 | CCOc1ccccc1N=c1scc(C)n1Cc1cncs1 | ENAMINE_HAC22_24 | enamine_real | true | 331.466 | 3.99392 | 39.41 | 0 | 5 | 22 | 0.25 | null | 3.9735 | 4.760281 | 4.760281 | 4.98465 | 3.213006 | 0.872739 | 4.050444 | 4.078228 | 5.168874 | 0.85801 | classifier | false | 0.85801 |
ENAM22_s_2____86557____14044240____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@@H]1CC[C@H]1OC | CCOc1ccccc1N=c1scc(C)n1[C@@H]1CC[C@H]1OC | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.83902 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.868 | 5.069139 | 5.069139 | 4.91504 | 3.609023 | 1.593888 | 3.955676 | 4.33171 | 5.15788 | 0.910802 | classifier | false | 0.910802 |
ENAM22_s_2____86557____14051112____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(F)COC | CCOc1ccccc1N=c1scc(C)n1CC(F)COC | ENAMINE_HAC22_24 | enamine_real | true | 324.421 | 3.47362 | 35.75 | 0 | 4 | 22 | 0.4375 | null | 4.0507 | 4.541428 | 4.541428 | 5.085227 | 3.353477 | 1.43524 | 4.77057 | 4.785619 | 5.213319 | 0.976574 | classifier | false | 0.976574 |
ENAM22_s_2____86557____14418102____124148 | C#CC1CC(N2C(C)=CSC2=NC2=CC=CC=C2OCC)C1 | C#CC1CC(n2c(C)csc2=Nc2ccccc2OCC)C1 | ENAMINE_HAC22_24 | enamine_real | true | 312.438 | 4.07342 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.690455 | 4.690455 | 5.171091 | 3.248078 | 0.947409 | 3.798866 | 4.198291 | 4.980979 | 0.916972 | classifier | false | 0.916972 |
ENAM22_s_2____86557____14482244____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1=CSN=C1 | CCOc1ccccc1N=c1scc(C)n1Cc1cnsc1 | ENAMINE_HAC22_24 | enamine_real | true | 331.466 | 3.99392 | 39.41 | 0 | 5 | 22 | 0.25 | null | 3.9735 | 4.44454 | 4.44454 | 5.00816 | 3.402603 | 1.202425 | 4.18901 | 4.340718 | 5.07468 | 0.817937 | classifier | false | 0.817937 |
ENAM22_s_2____86557____14650144____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(CC)CC | CCOc1ccccc1N=c1scc(C)n1CC(CC)CC | ENAMINE_HAC22_24 | enamine_real | true | 318.486 | 4.92532 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.345914 | 4.345914 | 4.754845 | 2.895645 | 0.840182 | 3.692676 | 4.316661 | 5.097977 | 0.902216 | classifier | false | 0.902216 |
ENAM22_s_2____86557____14718604____124148 | CCCC=CCN1C(C)=CSC1=NC1=CC=CC=C1OCC | CCCC=CCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.84542 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.082723 | 5.082723 | 4.223666 | 3.128506 | 1.018955 | 3.933433 | 4.253807 | 5.359231 | 0.920045 | classifier | false | 0.920045 |
ENAM22_s_2____86557____14792000____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCCCCF | CCOc1ccccc1N=c1scc(C)n1CCCCCF | ENAMINE_HAC22_24 | enamine_real | true | 322.449 | 4.62892 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.326 | 6.082358 | 6.082358 | 4.224109 | 3.320822 | 1.081051 | 4.065396 | 4.280731 | 5.310368 | 0.953612 | classifier | false | 0.953612 |
ENAM22_s_2____86557____14933138____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(C)C(F)F | CCOc1ccccc1N=c1scc(C)n1CC(C)C(F)F | ENAMINE_HAC22_24 | enamine_real | true | 326.412 | 4.39032 | 26.52 | 0 | 3 | 22 | 0.4375 | null | 3.326 | 4.115183 | 4.115183 | 4.846056 | 3.121988 | 1.181954 | 4.695213 | 4.400505 | 5.280755 | 0.976583 | classifier | false | 0.976583 |
ENAM22_s_2____86557____15075406____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC12CC(C1)C2 | CCOc1ccccc1N=c1scc(C)n1CC12CC(C1)C2 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.28922 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.896621 | 4.896621 | 4.755247 | 3.177204 | 1.252327 | 3.815432 | 4.531497 | 5.455617 | 0.951706 | classifier | false | 0.951706 |
ENAM22_s_2____86557____15101376____124148 | CCOC[C@@H](C)N1C(C)=CSC1=NC1=CC=CC=C1OCC | CCOC[C@@H](C)n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 320.458 | 4.08662 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.7875 | 4.54716 | 4.54716 | 4.808236 | 3.301459 | 1.442046 | 4.542521 | 4.575276 | 5.070234 | 0.964718 | classifier | false | 0.964718 |
ENAM22_s_2____86557____15781648____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@H]1C[C@H](CF)C1 | CCOc1ccccc1N=c1scc(C)n1[C@H]1C[C@H](CF)C1 | ENAMINE_HAC22_24 | enamine_real | true | 320.433 | 4.40972 | 26.52 | 0 | 3 | 22 | 0.470588 | null | 3.326 | 4.818877 | 4.818877 | 4.803113 | 3.324687 | 1.182219 | 4.068964 | 4.466764 | 5.045505 | 0.971193 | classifier | false | 0.971193 |
ENAM22_s_2____86557____16502852____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CCOCCS | CCOc1ccccc1N=c1scc(C)n1CCOCCS | ENAMINE_HAC22_24 | enamine_real | true | 338.498 | 3.43552 | 35.75 | 1 | 5 | 22 | 0.4375 | null | 4.0697 | 5.524359 | 5.524359 | 4.86898 | 3.346611 | 1.458318 | 4.736598 | 4.079678 | 5.378342 | 0.820389 | classifier | false | 0.820389 |
ENAM22_s_2____86557____16507688____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1(OC)CC1 | CCOc1ccccc1N=c1scc(C)n1CC1(OC)CC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.66812 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 3.9534 | 5.019015 | 5.019015 | 4.597272 | 3.255168 | 1.295903 | 3.592274 | 4.337997 | 5.427673 | 0.905311 | classifier | false | 0.905311 |
ENAM22_s_2____86557____16787124____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC(C)C(C)C | CCOc1ccccc1N=c1scc(C)n1CC(C)C(C)C | ENAMINE_HAC22_24 | enamine_real | true | 318.486 | 4.78122 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.024325 | 4.024325 | 4.605295 | 2.934524 | 1.283549 | 4.664424 | 4.253433 | 5.260553 | 0.952155 | classifier | false | 0.952155 |
ENAM22_s_2____86557____17054504____124148 | CC=CCCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | CC=CCCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.84542 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.433814 | 5.433814 | 4.60217 | 3.555334 | 0.993588 | 4.128887 | 4.502197 | 5.114711 | 0.870527 | classifier | false | 0.870527 |
ENAM22_s_2____86557____17635062____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1[C@H](C)[C@H]1C | CCOc1ccccc1N=c1scc(C)n1CC1[C@H](C)[C@H]1C | ENAMINE_HAC22_24 | enamine_real | true | 316.47 | 4.39112 | 26.52 | 0 | 3 | 22 | 0.5 | null | 3.326 | 4.365908 | 4.365908 | 4.750698 | 2.945746 | 1.091035 | 3.828171 | 4.280544 | 5.219402 | 0.865562 | classifier | false | 0.865562 |
ENAM22_s_2____86557____17650862____124148 | CC=C=CCCN1C(C)=CSC1=NC1=CC=CC=C1OCC | CC=C=CCCn1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.61042 | 26.52 | 0 | 3 | 22 | 0.333333 | null | 3.326 | 4.938986 | 4.938986 | 4.746181 | 3.538705 | 0.871281 | 4.017891 | 4.435648 | 5.277069 | 0.827444 | classifier | false | 0.827444 |
ENAM22_s_2____86557____17830824____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@@H]1COC[C@H]1F | CCOc1ccccc1N=c1scc(C)n1[C@@H]1COC[C@H]1F | ENAMINE_HAC22_24 | enamine_real | true | 322.405 | 3.39852 | 35.75 | 0 | 4 | 22 | 0.4375 | null | 4.0882 | 4.798102 | 4.798102 | 4.89825 | 2.957135 | 1.588138 | 3.8172 | 4.524318 | 5.48055 | 0.980369 | classifier | false | 0.980369 |
ENAM22_s_2____86557____17838412____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1[C@H]1CC=CCC1 | CCOc1ccccc1N=c1scc(C)n1[C@H]1CC=CCC1 | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.77032 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 5.695038 | 5.695038 | 4.920812 | 3.189424 | 1.168858 | 3.635478 | 4.34875 | 5.223056 | 0.963839 | classifier | false | 0.963839 |
ENAM22_s_2____86557____17853136____124148 | C#C[C@H](C(C)C)N1C(C)=CSC1=NC1=CC=CC=C1OCC | C#C[C@H](C(C)C)n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.31942 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.435564 | 4.435564 | 4.807622 | 2.96653 | 1.091791 | 4.041785 | 4.276621 | 4.892944 | 0.953812 | classifier | false | 0.953812 |
ENAM22_s_2____86557____18059522____124148 | C#C[C@@H](C(C)C)N1C(C)=CSC1=NC1=CC=CC=C1OCC | C#C[C@@H](C(C)C)n1c(C)csc1=Nc1ccccc1OCC | ENAMINE_HAC22_24 | enamine_real | true | 314.454 | 4.31942 | 26.52 | 0 | 3 | 22 | 0.388889 | null | 3.326 | 4.435564 | 4.435564 | 4.807622 | 2.96653 | 1.091791 | 4.041785 | 4.276621 | 4.892944 | 0.953812 | classifier | false | 0.953812 |
ENAM22_s_2____86557____18183418____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1C[C@@H]1CCOC1 | CCOc1ccccc1N=c1scc(C)n1C[C@@H]1CCOC1 | ENAMINE_HAC22_24 | enamine_real | true | 318.442 | 3.52562 | 35.75 | 0 | 4 | 22 | 0.470588 | null | 4.0247 | 4.861668 | 4.861668 | 4.590674 | 2.826151 | 1.641665 | 3.79446 | 4.487793 | 6.184823 | 0.945653 | classifier | false | 0.945653 |
ENAM22_s_2____86557____18331468____124148 | CCOC1=CC=CC=C1N=C1SC=C(C)N1CC1OCCO1 | CCOc1ccccc1N=c1scc(C)n1CC1OCCO1 | ENAMINE_HAC22_24 | enamine_real | true | 320.414 | 2.86202 | 44.98 | 0 | 5 | 22 | 0.4375 | null | 5.569 | 5.489092 | 5.489092 | 4.094431 | 2.890893 | 1.654163 | 3.599036 | 4.552774 | 5.679674 | 0.916416 | classifier | false | 0.916416 |
End of preview. Expand in Data Studio
BBB-Nuke: 1 Billion Compound Blood-Brain Barrier Permeability Screen
Overview
1.02 billion small molecules screened for blood-brain barrier (BBB) permeability using the BBB-Nuke pipeline (v0.12.0).
Screening Pipeline
Each compound was scored through:
- Standardization - SMILES canonicalization via RDKit
- Physicochemical properties - MW, LogP, TPSA, HBD, HBA, Fsp3, heavy atom count
- pKa prediction - Representative pKa via MolGpKa (batched GCN inference)
- CNS-MPO scoring - Multi-parameter optimization (6 properties)
- Efflux transporter prediction - 8 efflux proteins (S1 fingerprint RF classifiers)
- Classifier + heuristic - Final P_BBB probability score (5-fold CV AUROC 0.933)
Data Sources
| Source | Parquet Dir | Compounds |
|---|---|---|
| Enamine REAL | data/enamine_real/ | ~199M |
| Existing (ZINC/ChEMBL) | data/existing/ | ~666M |
| PubChem | data/pubchem/ | ~59M |
| CPU Screen (ZINC) | data/existing_cpu/ | ~99M |
| Total | 1,023,158,502 |
Key Columns
smiles_standardized- Canonical SMILESp_bbb- BBB permeability probability (0-1)cns_mpo_score- CNS multi-parameter optimization scoremw,logp,tpsa- Key physicochemical descriptorspka_representative- Predicted pKaefflux_*- Efflux transporter affinity scores (8 proteins)provenance- Data source (enamine_real, existing, pubchem)score_total- Composite heuristic score
Citation
If you use this dataset, please cite the ATTN-Lab BBB-Nuke project.
License
CC BY-NC 4.0
- Downloads last month
- 7,296