smiles
stringlengths 7
778
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CCN(CC)C(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(C(=O)Nc4ccccc4C)cc3)CC2)ccc1Cl |
Cc1ccccc1Cn1nc(c2ccco2)c(C=O)c1N |
CCCN1C(=O)COc2ccc(Nc3nc(Nc4ccc(N5CC[NH+](C)CC5)nc4)ncc3F)cc21 |
Cc1cc(C(=O)COc2cccc([N+](=O)[O-])c2)c(C)n1CC(F)(F)F |
COCCOCC(Cc1ncnn1C(C)C)NN |
CC(=Cc1cc(C)c(c2ccc3[nH]ccc3c2)cc1C)C(=O)NC(C)C(N)=O |
CCOc1cc(C2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)ccc1OCc1ccccc1 |
CCOC(=O)CNc1nc(S(C)=O)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-] |
COC(=O)NC(C(=O)NC(C)c1[nH]c(c2ccc(c3ccc(c4c[nH+]c(C5CCCN5C(=O)C(OC(N)=O)c5ccccc5)[nH]4)nn3)cc2)c[nH+]1)c1ccccc1 |
CC(C)CN=C(N[NH3+])NCCc1[nH+]ccn1C |
CC1(c2nsc(NC(=O)c3csc(c4cnccn4)n3)n2)CC1 |
CC(CCl)CS(=O)(=O)Nc1cc(Cl)ccn1 |
O=C(Cc1ccc(F)cc1)N1CCOCC1c1ccccc1 |
CC(NCCS(=O)(=O)c1ccccc1Cl)c1cccs1 |
O=C(C=Cc1ccc(Cl)cc1)NNC(=O)C(c1ccccc1)c1ccccc1 |
Cc1ccc(Br)c(C(=O)NOCC(C)C)c1 |
CC(C)CCC(=O)N1CC(C)OC(c2ccccc2)C1 |
Cc1ccc(NC(=S)NC(=O)CCc2ccccc2Cl)cc1C |
CC1=CC(=O)OC1=CC=C(CO)CCC1=C(C)CCC2C(C)(C)CCCC12C |
CSCCC(C)N(C)c1ccc(N)c2cnc(C)cc12 |
CCn1nc(C)cc1CC(NN)c1cc(Cl)ccc1Cl |
C[NH+](C(C)(C)C)C1(COCC(C)(C)CC2(O)CCCC2)CC1 |
c1ccc(n2c3ccccc3c3cc(N(c4ccc(c5cccc6c7ccccc7oc56)cc4)c4cccc(c5cc(c6cccc(N(c7ccc(c8cccc9c%10ccccc%10oc89)cc7)c7ccc8c(c7)c7ccccc7n8c7ccccc7)c6)nc(c6cccc(N(c7ccc8c(c7)c7ccccc7n8c7ccccc7)c7cccc8c7oc7ccccc78)c6)n5)c4)ccc32)cc1 |
CCCOc1c(Cl)cc(C2NC(=S)N(C)C(C)=C2C(C)=O)cc1OCC |
C[NH+](C)C1(Cc2ccccc2)CCC(O)(Cc2ccccc2F)CC1 |
COc1ccc(Cn2c(C)c(C3=CCN(S(=O)(=O)c4ccccc4)CC3)c3ccccc32)cc1 |
CC1C[NH+](CC2(O)CC[NH2+]CC2)C(C)CO1 |
Cc1cccc2c1[nH]c(=S)n2CC1CCCCS1 |
C[Si](C)(C)c1cn(c2ccc3c(c2)C=CS(=O)(=O)O3)nn1 |
CCCC(O)C([NH3+])C1(C)CCCCC1 |
CC1CCC([NH2+]Cc2ccn(C)n2)CC1 |
O=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccc(F)cc1 |
CONC1=CC2C(CCC3(C)C(NOC)=CCC23)c2ccc(O)cc21 |
COc1ccc(SCCC(=O)N2CCC(COCC(=O)N3CCOCC3)CC2)cc1 |
CC(C)(C)NC(=O)NCc1cc(Br)cs1 |
CCc1nc(C)ccc1OC(F)C(=O)[O-] |
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(n3cnc4cc(OC)ccc43)n2)c(OC)cc1N(C)CC[NH+](C)C |
CCCCS(=O)c1cc(C(=O)[O-])ccc1F |
[NH3+]C(C(=O)OC(=O)C([NH3+])c1ccccc1)c1ccccc1 |
CCCC1CCC(C2CCC(C3CCC(C)(C(=O)OC)C(=O)C3)CC2)CC1 |
Cc1nc2ccncn2c1CC(=O)[O-] |
CCC1COC(C)C[NH+]1Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC |
CCC(c1ccc(Br)cc1)[NH+](Cc1ccccc1)C(C)c1ccccc1 |
CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C=NOCc2ccc(N)nc2)cc1 |
CCOc1cc2c(cc1CNC(=O)CCn1cnc3c(cnn3C)c1=O)OC(C)C2 |
C[NH+](C)CCC[NH2+]CCSCC1CCCO1 |
CC[NH2+]Cc1c(C)nc(c2ccc(OC)c(C)c2)nc1C |
CC(C)n1cnnc1c1nc2c(s1)CCOc1ccc(NC(=O)CS(C)(=O)=O)cc1-2 |
CCCCOC(=O)CC1C(=O)NCC[NH+]1CC(=O)Nc1cccc(C)c1 |
CN1C(=O)C2ON(c3ccccc3)C(c3cc(Br)ccc3O)C2C1=O |
Cc1cc(C)c(NCC2CC=CCC2)c(Br)c1 |
Cc1cc(C)cc(OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 |
CCn1c(COC(=O)CCc2c(C)nc3ncnn3c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 |
CC1(C)c2ccccc2C(=NN)c2ccccc21 |
O=C1CCC2(CCOC2)CN1CCc1csc(c2cccnc2)n1 |
CCCN1CC2(CCCCC2)[NH2+]CCC1C |
CC(CCCO)NC(=O)c1ccccc1C#N |
COCc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)c1 |
COc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC |
O=C(NCc1ccc(Cl)cc1)c1cn(Cc2cccs2)c2ccccc12 |
CC([NH3+])(C(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1 |
COC(=O)c1ccc(NC(=O)c2sc(c3cccnc3)nc2Cl)nc1 |
CC(C)(C)OC(=O)N1CC2CC2(C#CC2N=CC=C[NH2+]2)C1 |
c1c[nH]c(c2ccc(OCCCOc3ccc(c4ncc[nH]4)cc3)cc2)n1 |
CCOC1CC2CC(C)([NH2+]CC(=O)N3CCCC3C#N)CC2C1 |
COC(=O)c1ccc(NC(=O)c2ncccc2N)c(C)c1 |
CC[NH+]1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1 |
CNC(=O)c1cc(Oc2ccc3c(c2)C2C([NH2+]C)C2O3)ccn1 |
COCC(O)CNC(=O)NC1CCCC1c1ccc(F)cc1 |
CCc1nn(C)c(CC)c1CNC(=O)NCc1ncnn1C |
CCc1ccc2nc(C(C)[NH+]3CCCCC3C)[nH]c2c1 |
CCC(C)c1ccc2nc(NC(=O)c3ccc(Br)cc3)sc2c1 |
Nc1ccc(SCC(=O)NCC2CCCO2)c(F)c1 |
CCOC(=O)c1c(C[NH2+]Cc2nc(C)cs2)[nH]c(C(=O)OC(C)(C)C)c1CC |
COC1CNc2nc(ncc2Cl)Nc2c(nn(CC[NH+]3CCOCC3)c2C)OC1 |
CC(CCCCN1C(=O)N(C)C(=C2CC2)c2c1ncn2C)c1ccccc1 |
COc1cc(c2ccccc2)cc(CO)n1 |
O=c1ccc(C2CC2)nn1CCNS(=O)(=O)c1cccc2ccccc12 |
Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(C(=O)Nc3cc(F)ccc3C)ccc2C)CC1 |
C[NH+]1CCOCC1Cn1c(N)nc2ccc(c3cnc(N)c(S(=O)(=O)Nc4ccccc4)c3)cc2c1=O |
CC(C)c1nc(Br)cc(NC(C)(CO)CO)n1 |
Nc1ccc2nc(NC(=O)Nc3cccc(Cl)c3)sc2c1 |
Cn1c(O)c(N=Nc2ncc(F)c(N3CCOCC3)n2)c2ccccc21 |
CC[NH2+]C(c1cccc(F)c1)c1cccc2ccsc12 |
O=C(NCC(F)(F)F)C1(c2cccc(Cl)c2)CC1 |
Cc1cccnc1C[NH2+]C1CCSC1 |
COc1ccc(C[NH+](C)C(C(=O)Nc2cc(C)on2)c2ccccc2)cc1F |
COc1ccc(Cl)cc1CN(C)C(=O)C(C)(C)C |
CC(C)C[NH2+]CCCCCC[NH+](C)Cc1ccoc1 |
NS(=O)(=O)ON1CCN(C(=O)OCc2ccc(C3C(CCC(O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)c(O)c2)CC1 |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c(OC2OC(O)C(O)C(O)C2O)c1O |
CCOc1cc(C2c3c([nH]nc3c3cc(Cl)c(C)cc3O)C(=O)N2Cc2ccccc2Cl)ccc1OCc1ccccc1 |
Cc1nnc2n1-c1ccccc1N(Cc1ccccc1)CC2 |
CCS(=O)(=O)N1CCC(C(F)(F)F)C(C)(C)C1 |
C[NH2+]C(Cc1cc(Cl)ccc1F)C(OC)c1ccccc1 |
Nc1ncc(Cl)nc1c1nc(N2CCc3ccccc32)no1 |
C[NH+](C)CCN1CC(C(=O)[O-])NS1(=O)=O |
CC1(C)c2ccccc2-c2cc(O)ccc21 |
CN(C)C(=O)c1cccc(NC(=O)c2ncccc2Br)c1 |
C=CC[NH+]1CC2CC3(O)CCC(=O)C4Oc5c(O)ccc(c5C24)CC13 |