Datasets:

zpn
/

bbbp

+smiles,selfies,target
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,[C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O],0.0
+O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2],0.0
+CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,[C][N][C][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@][Branch1][C][C][O][C@@][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][C@@H1][C][=C][C][=C][C][NH1][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@H1][Ring1][N][Ring2][Ring2][#Branch2],0.0
+CN1CCC[C@H]1c1cccnc1,[C][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1],1.0
+CN1CC=C(c2ccccc2)CC1,[C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N],1.0
+C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,[C][C@@H1][Branch1][S][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2],0.0
+CN(C)N/N=C1/N=CN=C1C(N)=O,[C][N][Branch1][C][C][N][/N][=C][/N][=C][N][=C][Ring1][Branch1][C][Branch1][C][N][=O],1.0
+CCC1(CC)C(=O)NCC(C)C1=O,[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][#Branch2][=O],1.0
+Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,[N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][N][=C][N][Branch1][N][C@H1][C][=C][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2],1.0
+NCCn1ncc2cc(Cl)c(Cl)cc21,[N][C][C][N][N][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O],1.0
+COc1cc2c(c(CN[C@@H]3CCCN[C@H]3c3ccccc3)c1)OCC2,[C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][C][C][Ring2][Ring1][Branch1],1.0
+CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,[C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][N][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1],1.0
+Cn1c(=O)c2nc[nH]c2n(C)c1=O,[C][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],1.0
+CN(C)c1cc(-c2n[nH]c(N)n2)ccn1,[C][N][Branch1][C][C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][C][=N][Ring1][N],0.0
+Cc1ccc(CC2=CNC(NCCSCc3ccc(CN(C)C)o3)=NC2)cn1,[C][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][N][C][Branch2][Ring1][Branch1][N][C][C][S][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][O][Ring1][=Branch2][=N][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][O],0.0
+O=C(O)c1cc(=O)c2ccccc2[nH]1,[O][=C][Branch1][C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O],1.0
+CNC1(c2ccccc2Cl)CCCCC1=O,[C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O],1.0
+CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCC[C@H]1N1CCCC1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1],1.0
+CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][\O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],0.0
+Cc1c[nH+][o+]c(C([NH])CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)c1[O-],[C][C][=C][NH1+1][=O+1][C][Branch2][Ring2][Ring2][C][Branch1][C][NH1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][N][N][=C][Ring2][Ring1][#Branch1][O-1],1.0
+Cc1nccc2c1[nH]c1ccccc12,[C][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],1.0
+Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,[C][C][NH1][C][=C][C][C][=Ring1][=Branch1][NH1][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=Ring1][#Branch2],1.0
+COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,[C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Branch1][C][C][C][C][Ring2][Ring1][C],1.0
+CCC1(C)CC(=O)NC1=O,[C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],1.0
+CC[C@H](NC(=O)c1c(Cn2ccnc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0
+CC[C@H](NC(=O)c1c(OCCNC(=O)[C@@H]2CCCN2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][=C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0
+CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccn2)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0
+CC[C@H](NC(=O)c1c(OCCNC(=O)Cc2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,[C][C][C@H1][Branch2][Branch1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.0
+S=C(NC1CCCCC1)N1CCC(c2c[nH]cn2)CC1,[S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][C][Ring1][O],1.0
+O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.0
+O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ncnc2[C@H]1CN1CCCC1,[O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][N][C][C][C][C][Ring1][Branch1],1.0
+O=C1NC(=O)[C@@]2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H](CN3CCCC3)C2)N1,[O][=C][N][C][=Branch1][C][=O][C@@][Branch2][Ring2][=Branch2][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1][N][Ring2][Ring1][N],0.0
+CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,[C][N][C][C][N][Branch2][Ring1][P][C][=C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][C][Ring1][#Branch2][=C][Ring1][#C][S][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2],0.0
+CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,[C][N][C][C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch2],1.0
+CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,[C][C][Branch1][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][NH1][Ring1][=C][C][C][Ring2][Ring1][=Branch1],0.0
+CS(=O)(=O)O.Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,[C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2],1.0
+CN1/C(=C(/O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,[C][N][/C][=Branch1][=C][=C][Branch1][C][/O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],0.0
+Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1,[C][C][=C][N][=C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1],0.0
+FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(C3CC3)CC1)c1ccccc1S2,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][C][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1],1.0
+COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C,[C][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch2][Ring1][C][C][C@@H1][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C],1.0
+Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1,[C][C][=C][C][Branch2][Ring1][=C][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1],0.0
+CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,[C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],1.0
+O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],1.0
+CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,[C][N][=C][C][N][Branch1][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1],1.0
+Nn1cnc2cc3ccccc3cc2c1=O,[N][N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][=O],1.0
+CSc1ccc2c(c1)N(CCC1CCCNC1)c1ccccc1S2,[C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1],1.0
+C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,[C][=C][Branch1][C][C][C@@H1][C][C][C][Branch1][C][C][=C][C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][=Branch1][C][C][C][C][C][C][=C][Ring1][N][O],1.0
+CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O],1.0
+O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C],1.0
+CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,[C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][Branch1],0.0
+CC1CCCC1,[C][C][C][C][C][C][Ring1][Branch1],1.0
+CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][O],1.0
+OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,[O][C][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1],1.0
+CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.O=S(=O)(O)O,[C][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1].[O][=S][=Branch1][C][=O][Branch1][C][O][O],1.0
+O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,[O][=C][Branch2][Ring1][=C][C][C][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],1.0
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bbbp_train.csv ADDED Viewed

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bbbp_valid.csv ADDED Viewed

	@@ -0,0 +1,205 @@

+smiles,selfies,target
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