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train · 500k rows

product_smiles stringlengths 27 115	antitarget_scores float64 1.66 9.8
CC(NC(C2ON=C(C1=C[N](C)N=C1)C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.968009
CC(NC(C1=CC=C(C(C)C)S1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.105907
CC(NC(C(C)C1=CN=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.482322
CC(NC(C1=N[N](C=C1OCCC)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.769992
CC(NC(=O)C2=NC(=C1C=CC=CC1=C2)OCC3CC3)C(=O)N4C5=C(CC4)C=CC=C5	6.780694
CC(NC(=O)C1=CSC(=N1)NC2=NC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	5.761842
CC(NC(=O)C1=CC(=CC=C1)COC2=C(C=CC=C2)C#N)C(=O)N3C4=C(CC3)C=CC=C4	5.809562
CC(NC(CCC1=C[N](N=C1C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.292496
CC(NC(=O)C1CCC(=O)C1)C(=O)N2C3=C(CC2)C=CC=C3	6.047753
CC(NC(=O)CC[S](=O)(=O)C1=CC2=C(C=C1)OCCCO2)C(=O)N3C4=C(CC3)C=CC=C4	5.600323
CC(NC(CSCC(O)=O)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.175209
CC(NC(C(C(C)C)(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.319156
CC(NC(C1=CSC(=C1C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.151079
CC(NC(=O)CSC1=CC=C(C=C1)C#N)C(=O)N2C3=C(CC2)C=CC=C3	5.593912
CC(NC(=O)CC1OCCC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	6.267641
CC(NC(C1=C(N(CCOC)CCOC)C=CC(=C1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.632365
CC(NC(C1=CC=CC(=C1)B(O)O)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.930741
CC(NC(C1(C)CC1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.003005
CC(NC(=O)CCCC1CC1)C(=O)N2C3=C(CC2)C=CC=C3	5.89319
CC(NC(C1=CC=CC(=N1)C(N(CC(C)C)C)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.011894
CC(NC(=O)C1=CC(=CC=C1)CSC2=C(C=CC(=C2)F)F)C(=O)N3C4=C(CC3)C=CC=C4	5.498946
CC(NC(=O)C1=CN=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl)C(=O)N3C4=C(CC3)C=CC=C4	6.350939
CC(NC(C(C)SCC2=NC1=C(C=CC=C1)C(=O)N2)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.584107
CC(NC(=O)CC1CN(CC1)CC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	7.15296
CC(NC(C1=CC=CC(=C1)C2=CSC(=N2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.131648
CC(NC(=O)C1=C(SC=C1)NC(=O)C2=CC3=C(C=C2)CCC3)C(=O)N4C5=C(CC4)C=CC=C5	5.515021
CC(NC(=O)C1=CC(=C(C=C1)I)F)C(=O)N2C3=C(CC2)C=CC=C3	5.35429
CC(NC(=O)C1=CC(=C(C=C1)[N]2C=CC=N2)F)C(=O)N3C4=C(CC3)C=CC=C4	6.23359
CC(NC(=O)CCCC1=NC=CC=C1)C(=O)N2C3=C(CC2)C=CC=C3	5.70327
CC(NC(C2C(C1=CC=C(OC)C=C1)N(C(C2)=O)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.063276
CC(NC(C(C(C)C)CC1CCCC1)=O)C(=O)N2C3=C(CC2)C=CC=C3	7.005896
CC(NC(C(C)OC1CCCC(C)C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.910669
CC(NC(CC(C)C1=C(C=CC=C1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.164972
CC(NC(C1=CC(=NO1)C(CC)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.504597
CC(NC(=O)C1=C(C=CC(=C1)N2CCOC2=O)F)C(=O)N3C4=C(CC3)C=CC=C4	6.164003
CC(NC(C1=CC(=C(C)O1)[S](=O)(=O)N)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.774913
CC(NC(C1=C(CC)[N](N=N1)CC)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.302232
CC(NC(C1=CC=C(CC(C)C)S1)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.986395
CC(NC(C[N]1N=C(C(OC)=O)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.797553
CC(NC(C1=C[N](C(C)C)N=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.44174
CC(NC(=O)C1=CC(=N[NH]1)C2=C(C=CC=C2)F)C(=O)N3C4=C(CC3)C=CC=C4	6.904374
CC(NC(CCC1=N[N](C)C=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.394946
CC(NC(CC[N]1C(=C(C(C)=O)C(=N1)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.172265
CC(NC(=O)C1SCCC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	6.499824
CC(NC(=O)C2=CC1=C(C=CC=C1)[N]2CC#N)C(=O)N3C4=C(CC3)C=CC=C4	5.856998
CC(NC(=O)CC1=C[NH]C2=C1C=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4	6.306023
CC(NC(CCC[S](C)(=O)=O)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.358061
CC(NC(C1=CC(=C(C=C1)N2CCC[S]2(=O)=O)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.832235
CC(NC(CCCSC)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.400937
CC(NC(=O)C1=CN=C(S1)C2=CC=NC=C2)C(=O)N3C4=C(CC3)C=CC=C4	5.485253
CC(NC(C1=C(OC)C=C(C(=C1)Br)Cl)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.672609
CC(NC(CC1=CC=CC(=C1)N[S](C)(=O)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.877353
CC(NC(C(N[S](C1=CC=CC(=C1)C(C)=O)(=O)=O)CC(=O)N)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.666482
CC(NC(C1=N[N](C(=N1)C(C)C)C2=CC(=CC=C2)F)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.471544
CC(NC(CCC(C)(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.154367
CC(NC(C2(CC1=CC=CC(=C1)OC)CC3CCC2C3)=O)C(=O)N4C5=C(CC4)C=CC=C5	5.599372
CC(NC(C1(CCCN1)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.002608
CC(NC(CNCC1CCCO1)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.699893
CC(NC([C@H](C(C)C)N[S](=O)(=O)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.002877
CC(NC(C1=C[N](N=C1C(C)C)C2CC[S](=O)(=O)C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.309065
CC(NC(C1=CSN=C1C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.260039
CC(NC(=O)C1CN(C(=O)C1)C2=CC=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4	6.717403
CC(NC(C1=C(SC)C=CS1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.593115
CC(NC(CN(CCCCCC)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.291342
CC(NC(=O)C1=C[NH]N=C1C2=CN=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	6.14652
CC(NC(COCCCCCC)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.737363
CC(NC(=O)C[N]1N=CC2=C1C=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	5.750686
CC(NC(CCOC1=C(C(=CC(=C1)C)C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.54683
CC(NC(C2=N[N](C1=C(C)C=CC=C1)C3=C2CCC3)=O)C(=O)N4C5=C(CC4)C=CC=C5	5.776375
CC(NC(=O)CCC1=C(C=CC=C1)[N](=O)=O)C(=O)N2C3=C(CC2)C=CC=C3	4.914601
CC(NC(COCCC(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.581
CC(NC(C(N[S](CCCC)(=O)=O)C(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.957364
CC(NC(=O)C1CCCN1CC2=CC=C(C=C2)F)C(=O)N3C4=C(CC3)C=CC=C4	6.885069
CC(NC(C1=CC(=NC2=C1C=C(F)C=C2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.17985
CC(NC(C2(C1=CC(=C(OC)C=C1)OC)CCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.665712
CC(NC(C1=CC2=C([NH]1)SC(=N2)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.008854
CC(NC(CCC(C1=CC=C(OC)C=C1)=O)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.509918
CC(NC(C[N]1C=C([S](N)(=O)=O)C=N1)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.842491
CC(NC(C(N(C)C)CC1=CC=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.625435
CC(NC(=O)C2=CN1C(NN=C1C=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.900422
CC(NC(=O)C1=CC2=C(N=C1)[N](N=C2)C3CCCC3)C(=O)N4C5=C(CC4)C=CC=C5	6.765485
CC(NC(C1=C(OCCOCC)C=CC=C1)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.021641
CC(NC(C1=CC(=C(C)O1)COC2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.136657
CC(NC(C1=NC=CC(=C1)N(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.141312
CC(NC(=O)CCC1=CSC2=NC(=C[N]12)C3CC3)C(=O)N4C5=C(CC4)C=CC=C5	5.829588
CC(NC(C(N(CC)CC)C(C)C)=O)C(=O)N1C2=C(CC1)C=CC=C2	6.656556
CC(NC(=O)C1=CC(=CC=C1)[S](=O)(=O)CC2=CC=CC=C2)C(=O)N3C4=C(CC3)C=CC=C4	5.176446
CC(NC(=O)C1=C(C2=C(O1)C=CC=C2)CSC3=NC=CC=N3)C(=O)N4C5=C(CC4)C=CC=C5	5.928408
CC(NC([C@@H]1CCCN1[S](C2=CC=C(C)C=C2)(=O)=O)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.603603
CC(NC(=O)C1CCCN1C(=O)CC3=C[N]2C=CSC2=N3)C(=O)N4C5=C(CC4)C=CC=C5	6.265044
CC(NC(CSC1=NC=C[N]1C(C)(C)C)=O)C(=O)N2C3=C(CC2)C=CC=C3	6.174099
CC(NC(=O)C1=NC=C(C=C1)C#N)C(=O)N2C3=C(CC2)C=CC=C3	5.789392
CC(NC(=O)C1=CSC(=N1)C2=COC=C2)C(=O)N3C4=C(CC3)C=CC=C4	5.735868
CC(NC(=O)C[N]1C=CN=C1)C(=O)N2C3=C(CC2)C=CC=C3	5.598833
CC(NC(COC1=C(C=C([S](N)(=O)=O)C=C1)F)=O)C(=O)N2C3=C(CC2)C=CC=C3	5.673751
CC(NC(C1=CC(=NC2=C1C=N[N]2C(CC)C)C)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.584584
CC(NC(C1=NN(C(C(C)=O)C1)C2=CC=CC=C2)=O)C(=O)N3C4=C(CC3)C=CC=C4	6.251772
CC(NC(=O)C3CCCN(CC1=COC(=N1)C2=CC=CC=C2)C3)C(=O)N4C5=C(CC4)C=CC=C5	6.680829
CC(NC(C2(C1=CC=CC(=C1)OC)CCCC2)=O)C(=O)N3C4=C(CC3)C=CC=C4	5.468867
CC(NC(C1=C(C)[N](N=N1)C2=CC=C(C=C2)C3=CC=CC=C3)=O)C(=O)N4C5=C(CC4)C=CC=C5	6.35145

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Number of rows:

499,712