Class int64 0 1 | SMILES stringlengths 15 166 |
|---|---|
0 | NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN21 |
0 | CC1(C)CN2C(=N1)[C@@](c1ccc(OC(F)(F)F)cc1)(c1cccc(-c3cccnc3F)c1)[NH+]=C2N |
0 | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 |
0 | CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O |
0 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1 |
0 | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)N=C1N |
0 | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N |
0 | CCc1c[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 |
0 | NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN21 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NC=O)CC1 |
0 | COCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1 |
0 | CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CCCCC1 |
0 | CCCN(CC1CC1)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 |
0 | COCC(Oc1cc(CC2C[S+]([O-])CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F |
0 | CCCc1n[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1 |
0 | COc1ccc2ccn(CC(=O)NC(=[NH2+])NCc3cc(Cl)c(NC(C)=O)c(Cl)c3)c2c1 |
0 | COCC(Oc1cc(CC2C[S+]([O-])CC([NH2+]Cc3cc(C(C)(C)C)ccn3)C2O)cc(F)c1N)C(F)(F)F |
0 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1 |
0 | Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(N(O)C(C)=O)CC1 |
0 | COC(COCc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 |
0 | CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 |
0 | CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1 |
0 | CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)c1 |
0 | CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N |
0 | N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CO)c2)CCCCC1 |
0 | C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 |
0 | CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCOC1 |
0 | CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O |
0 | CC1CC2(CC[NH+]1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1 |
0 | COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1 |
0 | CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC |
0 | Nc1cccc(Cn2c(-c3ccc(Oc4nccs4)cc3)ccc2-c2ccccc2Cl)n1 |
0 | CS(=O)(=O)N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1)c1ccccn1 |
0 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CCOCC1 |
0 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)CF)c2)CC1 |
0 | CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1 |
0 | CC1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F |
0 | CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O |
0 | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 |
0 | CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 |
0 | CC(NC(=O)c1cc(COC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 |
0 | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 |
0 | CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N |
0 | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)[O-])=N1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1 |
0 | CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(C(C)C)c2)CCCCC1 |
0 | CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1 |
0 | CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N |
0 | COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CC1 |
0 | CC(NC(=O)c1cc(COCC(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 |
0 | CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1 |
0 | CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O |
0 | CC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 |
0 | CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1 |
0 | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(F)c3)C2O)c1 |
0 | NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21 |
0 | CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(NC(C)=O)C(C)C |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cccs3)c2)CCCCC1 |
0 | CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O |
0 | Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1 |
0 | CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N |
0 | C/C=C(\C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 |
0 | NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCC(C(=O)[O-])CC1 |
0 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(CF)CF)c2)CC1 |
0 | CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NS(C)(=O)=O)CC1 |
0 | COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1 |
0 | Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1 |
0 | Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1 |
0 | CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21 |
0 | CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c1 |
0 | Cn1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1 |
0 | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1 |
0 | COc1ccc2c(ccn2CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1 |
0 | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(I)c2)CCCCC1 |
0 | CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N |
0 | Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1 |
0 | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=N1 |
0 | COC(COC(C)C)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 |
0 | COCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O |
0 | CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)NS(=O)(=O)CCC2 |
0 | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH2+]CC[NH2+]2)c1 |
0 | CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N |
0 | Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COC/C=C/CCNC2=O |
0 | NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21 |
0 | COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1 |
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