smiles
stringlengths 7
778
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|---|
CC(NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)s1 |
CCc1nn(Cc2ccccc2)c(CC)c1C(=O)N1CCCC1 |
NS(=O)(=O)N1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 |
N#CCCN(C(=O)CSc1nc2ccccc2c2nc3ccccc3n12)c1ccccc1 |
CCCC(C)c1nc(C(C)C[NH3+])no1 |
Cc1ccc(NC(=O)COC(=O)CCCCC(N)=O)cc1S(=O)(=O)N1CCOCC1 |
O=C([O-])c1cccc(OC2CC2)c1C(F)(F)F |
CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1 |
Cc1ccc(NCCc2ccc(Br)s2)cc1[N+](=O)[O-] |
CCCC(C)([NH3+])Cc1ccc(CC)cc1 |
Cc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(Cl)c3)s2)c(Cl)c1 |
COC1C=COC2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C([NH+]2CCN(CC3CCN(c5c(F)cn6c(=O)c(C)cc(C7CC7)c6c5C)C3)CC2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O |
C=CCCC1CCC(c2ccc(c3ccc(c4ccc(OC)c(F)c4F)cc3)c(F)c2)CC1 |
CC[NH+]1CCC([NH+]2CCOC(c3[nH]c(C)c[nH+]3)C2)CC1 |
C[NH+]1CCC(C2CC(N)(C#N)C2)CC1 |
CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(n3cnnn3)cc2)cc1 |
C[NH2+]Cc1cc(S(=O)(=O)NC2CC[NH+](C)C(C)C2)c(Br)o1 |
Cc1nccc2c(CC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cccc12 |
C[NH+]=C1NC2C(OC(C(C)(O)C(F)(F)F)C(O)C2F)S1 |
CC(CO)CCCNc1nc(N)ncc1Br |
C1=Cc2oc3c(c2CC1)C(c1ccc2c(c1)Oc1ccccc1C21C2=C(CC(c4cccc5oc6c(c45)CCC=C6)C=C2)Oc2ccccc21)CC=C3 |
CC1CCc2c(sc3nc(C[NH+]4CC5C6C=CC(O6)C5C4)nc(N)c23)C1 |
CCCCCCC=C=C(C(CC)OCOC)[Sn](CCCC)(CCCC)CCCC |
Cc1nccn1Cc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1 |
COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CC(CN4C(=O)c5ccccc5C4=O)N(C(=O)OC(C)(C)C)C3)ccc(I)c2c2nnn(Cc3ccc(OC)cc3)n2)cc1 |
CS(=O)(=O)c1ccc2[nH]c(=O)c3c[nH+]c(c4ccccc4)n3c2c1 |
CC[NH2+]CC(OC1CCCC1)c1ccc(C)cc1 |
CC(=O)Oc1ccccc1C[NH+]=C1NC(=[NH+]C2CCC([NH3+])CC2)N(C(C)C)C2N=NN(C(C)C)C12 |
Cc1cccc(CS(=O)(=O)NCC2CN(c3ccc(C)c(C)c3)C(=O)O2)c1 |
CCOC1(C(=[NH2+])N2CCOCC2)CCCCC1 |
Cc1ccccc1C(=O)N1CCN(c2ncnc3c2nnn3c2ccc(Cl)cc2)CC1 |
Cc1ccc2cccc(OS(=O)(=O)c3cccc(F)c3)c2n1 |
Cc1ncn(CC2(CC[NH3+])CC2)c1C |
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1ccnc(C(=O)[O-])c1 |
CCC[NH2+]C1CCC(C)(Cc2ccc(Cl)cc2Cl)C1 |
CCCCCCCCc1ccc(CCc2ccc(c3ccc(CCCC)cn3)cc2)cc1 |
Fc1c(C2CC[NH2+]CC2)ccc2occc12 |
CCc1cccnc1CNC(=O)C(C)CCl |
Cc1cnc(NC2CCC(NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1N(C)C |
COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 |
COc1ccc(OCCOC2(C[NH3+])CCOCC2)cc1 |
N#Cc1cc(F)cc(COc2cc(C(=O)[O-])ccc2Br)c1 |
COC(=O)c1c(NC(=S)Nc2ccccc2C)sc(C)c1C |
CCC(CC)n1ccc(CC2CCC(C(=O)[O-])[NH2+]2)n1 |
Cc1ccc(S(=O)(=O)N2CC2(c2ccccc2)c2ccccc2)cc1 |
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)CC(C)(C)CC2=O)C2COCCN32)C1=O |
CCCn1nc(c2ccc(OC)cc2OC)cc1C(=O)NCC[NH+](C)C |
CC(CC[NH+](C)CCC(C)(C)C)N1CC[NH2+]CC1 |
O=C(NN=Cc1ccco1)C(=O)Nc1nnc(c2ccccc2)s1 |
CC1(C)C2CCC1(C)C([NH2+]C1CCCc3sc(Cl)cc31)C2 |
C=CCN(C(=O)c1cc(Cl)ccc1F)C(C)(C)C |
CC(C)CC(C[NH+]1CSCC1C(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CCC(=O)NC(=O)CCc1ccccc1)C(C)C |
c1ccc(n2c3ccccc3c3ccc4c5ccccc5n(c5ccccc5c5ccccc5n5c6ccccc6c6ccc7c8ccccc8n(c8ccccc8)c7c65)c4c32)cc1 |
CC(C)(C)S(=O)NC(c1ccccc1c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(CCN4CC[NH+](CCO)CC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1 |
CC(OC(=O)CCc1cnn(c2ccccc2)c1)C(=O)N1CCC(Cc2ccccc2)CC1 |
CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(C[NH+]2CCCC(NC(=O)C3CCCC[NH2+]3)C2)c(C(F)(F)F)c1 |
CCC12C=CC[NH+]3CCC4(c5cc(C(C[NH+]6CCCCC6)c6cn(C)c7ccccc67)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 |
O=C(CCl)Nc1cccc2c3c4c(cccc4cc12)NC=[NH+]3 |
CCCC(=O)C1c2ccccc2CCc2cc(F)c(F)cc21 |
CC(C)[NH+](C)CC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)CCO2 |
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 |
Cc1cc(C)c(c2nc(C)c(CC(=O)[O-])o2)c(C)c1 |
CCOC1CC([NH3+])(C(=O)NC2CC3CCC(C2)[NH+]3Cc2ccccc2)C1(C)C |
Cn1nc(CC(=O)N2CCC(C(=O)N3CCCC3)C2)c2ccccc21 |
CN1C=N[NH+](SCc2cscn2)C1 |
[NH3+]N=CN1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)[O-])C2CC2)C1 |
O=c1[nH]nc(C2CC3(C2)CC(n2c(=O)[nH]c4ccccc42)C3)c2ccccc12 |
CCc1cc(NC(=O)NC2CCOC(c3cncn3C)C2)n(C)n1 |
O=c1nc2c(c(C(c3ccccc3)c3ccccc3)[nH]1)CCCCN2 |
Cc1cc(C)nc(NC(=O)c2ccc(=O)[nH]n2)c1 |
C[NH2+]CCNC(=O)CCc1nc(c2cc(Cl)c(OC)c(OC)c2)no1 |
CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C[NH2+]C |
Cc1ccc(S(=O)(=O)n2cc(c3cc(C(=O)CCC[NH+]4CCOCC4)nn3C)c3ccc(F)cc32)cc1 |
CC1CC([NH2+]C(CO)CO)CN1C |
Cc1ncnc2c1ncn2c1c(C)[nH]n2c(C(C)Cc3cccc(C(=O)[O-])c3)nnc12 |
O=C([O-])N1CCc2cc(O)ccc2C1 |
CCC(C)C1C[NH2+]C(c2ccccc2)CN1CC |
CC(C)(CN(Cc1ccccc1C(F)(F)F)C(=S)Nc1cccc(Cl)c1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1 |
CC1=CCC(C(C)=Cc2csc(C)n2)NC(=O)CC(O)C(C)(C)C(=O)C(C)C(C)C(C)CC=C1 |
Cc1cccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1O |
O=C(CCC1CCCC1)N1CCN(C(=O)c2ccccc2n2cccn2)CC1 |
Cc1ccc(O)c(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)C2c2ccncc2)c1 |
CN(Cc1ccc(c2c(c3ccc(C#N)cc3)nc(OCC3CCC[NH+](C)C3)n3ccnc23)cc1)C(=O)[O-] |
CCN(CC)C(=O)NC(C)CC[NH+](C)C |
C=CC=C1C=Cc2ccc(cc2)-c2cc3c(OC)c4[nH]c(cc4c(OC)c3[nH]2)-c2ccc(cc2)-c2ccc(cc2)-c2ccc1c1nsnc21 |
CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 |
CN(C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C)c1ccc(C2CC2)nc1 |
COc1ccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)cc1OC |
O=P([O-])([O-])c1ccccc1C(F)(F)F |
CCNc1ccccc1C(=O)N1CCCC(C)(O)C1 |
CCC1CCN(c2cc(C[NH2+]C3CC3)cc(C)n2)C1 |
Cc1ccc(C)c(OCc2ccc(c3nc(C#N)c(N4CCCCC4)o3)o2)c1 |
CCOc1nsc(Cl)n1 |
CC1CCC(NC(=O)CCn2ccccc2=O)C1 |
CCc1c[nH+]c(SCC(=O)[O-])n1C(C)c1cccnc1 |
C=CCN(CC(=O)N(CCOC)Cc1cccn1C)S(=O)(=O)c1ccc(NC(C)=O)cc1 |
CCN(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C(C)(C)C(=O)[O-] |
CCCCCCC(C)OCC(=O)Nc1ccccc1C[NH3+] |
Cc1nnc(NC(=O)C2([NH3+])CCCC(C)C2)o1 |
NC(=[NH+]O)C1CCCCN1C(=O)c1cncc(Br)c1 |