smiles
stringlengths 5
260
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c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)N(=O)=O)[NH+]3CCN(CC3)[C@H]4CCS(=O)(=O)C4 |
c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2Br)N(=O)=O)[NH+]3CCN(CC3)[C@@H]4CCS(=O)(=O)C4 |
CC(C)CSc1ccc(cc1N(=O)=O)S(=O)(=O)NCC(=O)N(C)Cc2ccc(cc2)C(=O)NC |
c1cc(cnc1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4ccc(cc4N(=O)=O)C(F)(F)F |
CCOc1ccc(cc1NC(=O)CSc2ccc(cc2N(=O)=O)C(=O)N)S(=O)(=O)N3CCCCC3 |
Cc1ccc(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NCCc3cc(c(cc3N(=O)=O)OC)OC |
CCCCn1c(c(c(nc1=O)[O-])N(CCC(C)C)C(=O)CSc2ccc(cc2N(=O)=O)C(=O)N)N |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)c3cc(cn3C)Br |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)O[C@@H](C)C(=O)Nc2cc(ccc2OC)NC(=O)C |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)O[C@H](C)C(=O)Nc2cc(ccc2OC)NC(=O)C |
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)NC3CC[NH+](CC3)C4CC4)NS(=O)(=O)c5ccc(cc5)N(=O)=O |
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)NC3CC[NH+](CC3)C4CC4)NS(=O)(=O)c5ccc(cc5)N(=O)=O |
CCCCn1c(nc2c1c(nc(=O)n2Cc3ccccc3)[O-])C[NH+]4CCN(CC4)S(=O)(=O)c5ccccc5N(=O)=O |
CCN(CC)S(=O)(=O)c1ccc(s1)CNC(=O)C2CCN(CC2)S(=O)(=O)c3cc(ccc3C)N(=O)=O |
CCNc1ccc(cc1NS(=O)(=O)c2ccc(cc2N(=O)=O)C(=O)OC)S(=O)(=O)N(CC)CC |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)c3ccccc3S(=O)(=O)N4CCCCC4 |
C[NH+]1CCN(CC1)S(=O)(=O)c2ccc(c(c2)N(=O)=O)Sc3nc4cc(ccc4c(=O)n3CCOC)Cl |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)NC(C)(C)C |
Cc1ccc(cc1S(=O)(=O)N2CCC(CC2)C(=O)NCc3nnc4n3cc(cc4)C(F)(F)F)N(=O)=O |
c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)c4cc(ccc4Cl)Cl)N(=O)=O |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)c3ccc(o3)Br |
c1cc(c(cc1S(=O)(=O)N2CCCCC2)N(=O)=O)N3CCC(CC3)C(=O)NC4CC[NH+](CC4)C5CC5 |
CCOc1cc(ccc1OCCn2c([nH+]cc2N(=O)=O)C)/C=c/3\c(=O)[nH]/c(=C/C(=O)C(C)(C)C)/s3 |
CCOc1cc(ccc1OCCn2c([nH+]cc2N(=O)=O)C)/C=c\3/c(=O)[nH]/c(=C/C(=O)C(C)(C)C)/s3 |
CCOc1cc(ccc1OCCn2c([nH+]cc2N(=O)=O)C)/C=c/3\c(=O)[nH]/c(=C\C(=O)C(C)(C)C)/s3 |
CCOc1cc(ccc1OCCn2c([nH+]cc2N(=O)=O)C)/C=c\3/c(=O)[nH]/c(=C\C(=O)C(C)(C)C)/s3 |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)C[C@H](c3ccc(cc3)C)NC(=O)C |
CCN(CC)S(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)C[C@@H](c3ccc(cc3)C)NC(=O)C |
COCCN(CCOC)c1ccc(cc1N(=O)=O)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3 |
Cc1ccc(cc1NC(=O)C2CCN(CC2)c3ccc(cc3N(=O)=O)S(=O)(=O)N4CCOCC4)C(=O)OC |
Cc1ccc(cc1S(=O)(=O)N2CCN(CC2)C(=O)c3c(nc(s3)N4CCCC4)Cl)N(=O)=O |
CS(=O)(=O)c1ccc(c(c1)N(=O)=O)N2CCN(CC2)C(=O)c3c(nc(s3)N4CCCC4)Cl |
c1cc(c(cc1NC(=O)CCNc2ccc(cc2N(=O)=O)S(=O)(=O)N)Cl)N3CCSCC3 |
c1cc(cc(c1)S(=O)(=O)NCCNC(=O)Nc2ccc(c(c2)Cl)N3CCSCC3)N(=O)=O |
c1cc(ccc1N(=O)=O)S(=O)(=O)NCCNC(=O)Nc2ccc(c(c2)Cl)N3CCSCC3 |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCC(CC3)C(=O)N)CC=C |
CC(=C)Cn1c2c(=O)[nH]c(=O)n(c2nc1N3CCC(CC3)C(=O)N)C |
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N3CCC(CC3)C(=O)N)CC=C |
Cn1c2c(c(=O)n(c1=O)C)n(cn2)C[C@@H](C/[NH+]=C/N3CCCCC3)O |
Cn1c2c(c(=O)n(c1=O)C)n(cn2)C[C@H](C/[NH+]=C/N3CCCCC3)O |
Cn1c2c(c(=O)n(c1=O)CC(=O)N)n(c(n2)Br)CC=C |
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)Nc3ccc(cc3)C#N |
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)SC[C@@H](CO)O)CC=C |
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)SC[C@H](CO)O)CC=C |
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)Nc3ccccc3C#N |
CC(=C)Cn1c2c(=O)[nH]c(=O)n(c2nc1SC[C@@H](CO)O)C |
CC(=C)Cn1c2c(=O)[nH]c(=O)n(c2nc1SC[C@H](CO)O)C |
CCC(=NCCN1CC[NH2+]CC1)c2c(=O)[nH]c(=O)n(c2[O-])CC=C |
CCOC(=O)/C=c/1\c(=O)n(/c(=C(\C#N)/C(=O)N)/s1)c2ccccc2 |
COC(=O)/C=c/1\c(=O)n(/c(=C(\C#N)/C(=O)N)/s1)c2ccccc2 |
CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C |
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N)C(=O)On1c(ccc1O)O |
COC(=O)c1cc(cc(c1)N=Nc2c([nH]c(=O)[nH]c2=O)[O-])C(=O)OC |
c1cc(ccc1N=Nc2c([nH]c(=S)[nH]c2=O)[O-])S(=O)(=O)[O-] |
CC1(CC(=O)C(=CC(=C([NH2+]CCO)NCCO)N(=O)=O)C(=O)C1)C |
COC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N=C(N)N |
Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)N2CCOCC2 |
Cc1ccc(cc1)S(=O)(=O)NCC(=O)On2c(ccc2O)O |
c1cc(n(c1O)OC(=O)CCCC(=O)On2c(ccc2O)O)O |
Cc1ccc(cc1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)[O-])[NH3+])N |
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)On1c(ccc1O)O |
Cc1ccc(cc1)S(=O)(=O)NC(=NCCC[C@H](C(=O)[O-])[NH3+])N |
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCC/[NH+]=C/N3CCOCC3 |
Cc1c(n(=O)on1)COc2ccc(cc2OC)/C=N/n3c(nnn3)N |
CC(=O)OCC1CS[C@@H]2C(=NC(=O)CC#N)C(=O)N2C1C(=O)[O-] |
C(c1c(c(sc1C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])C#N)C(=O)[O-] |
Cc1cc(c(cc1C(=O)NC(=[NH2+])N)S(=O)(=O)C)S(=O)(=O)C |
CC(C)(C)C(=O)ON1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] |
Cc1cn2c3c(nc2n1CC=C)n(c(=O)n(c3=O)CC(=O)OC)C |
c1ccc(c(c1)C(=O)N2CCOCC2)N=Nc3c([nH]c(=O)[nH]c3=O)[O-] |
Cc1c(n2c3c(nc2n1CC=C)n(c(=O)n(c3=O)CC(=O)N)C)C |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCCC3)C[C@@H](COCC=C)O |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N3CCCC3)C[C@H](COCC=C)O |
C[C@@H](Cn1c2c(=O)[nH]c(=O)n(c2nc1N=NCc3cccnc3)C)O |
C[C@H](Cn1c2c(=O)[nH]c(=O)n(c2nc1N=NCc3cccnc3)C)O |
C[C@@H](Cn1c2c(=O)[nH]c(=O)n(c2nc1N=NCc3ccncc3)C)O |
C[C@H](Cn1c2c(=O)[nH]c(=O)n(c2nc1N=NCc3ccncc3)C)O |
c1cc(ccc1C#N)NC(=O)COCC(=O)N2CCN(CC2)C=O |
C1COCC[NH+]1C(N=O)P(=O)(N2CCOCC2)N3CCOCC3 |
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N=NCc3ccccc3)CCO |
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)N=NCc3ccncc3)CCO |
CCCNc1nc2c(n1C[C@@H](COCC=C)O)c(=O)[nH]c(=O)n2C |
CCCNc1nc2c(n1C[C@H](COCC=C)O)c(=O)[nH]c(=O)n2C |
CNC(=O)/C(=c\1/n(c(=O)/c(=C\C(=O)OC)/s1)c2ccccc2)/C#N |
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)/C(=N\N(=O)=O)/N |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3cccc(c3)O)CCO |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3ccncc3)CCO |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3ccccc3O)CCO |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3cccnc3)CCO |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3ccc(cc3)O)CCO |
Cn1c2c(=O)[nH]c(=O)n(c2nc1N=NCc3ccc(cc3O)O)C |
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)N=NCc3ccccc3)CCO |
Cn1c2c(nc1N=NCc3ccc(c(c3)O)O)n(c(=O)n(c2=O)C)C |
c1ccc2c(c1)c(c([nH]2)O)N=NC(=S)N[C@@H]3CCS(=O)(=O)C3 |
CCOC(=O)Cn1c2c(nc1SCC#N)n(c(=O)n(c2=O)C)C |
c1ccc2c(c1)c(c([nH]2)O)N=NC(=S)N[C@H]3CCS(=O)(=O)C3 |
CCOC(=O)CSc1nc2c(n1CC#N)c(=O)n(c(=O)n2C)C |
C[NH+]1CCN(CC1)c2ccc(cc2N(=O)=O)/C=N/n3c(nnn3)N |
CC1=NN(c2nc3c(n2C1)c(=O)n(c(=O)n3C)CC=C)CC(=O)OC |
CC1=NN(c2nc3c(n2C1)c(=O)n(c(=O)n3C)CC(=C)C)CC(=O)N |