smiles stringlengths 7 778 |
|---|
COc1nn(C)c2nc(C)c(CCC(=O)NCc3cnc(C)s3)c(C)c12 |
COc1cc(C)c(C(=O)C(=O)N2CCCCC2)cc1C |
Cc1cc2cnccc2cc1OC1CC[NH+](CC2CCC[NH2+]C2)CC1 |
Cc1cc(=O)c(C(=O)NC(C(=O)[O-])C2CC2)nn1c1ccccc1[N+](=O)[O-] |
CC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(CO)OC3=O)cc2F)CCN1C(=O)OCc1ccccc1 |
CCCN1C(=S)NC(c2cccc(OCc3ccccc3)c2)C(C(=O)c2ccccc2)=C1C |
Cc1cc(F)ccc1C[NH+]1CCCC(CC(=O)[O-])C1 |
CC(C)C(C(=O)NCCc1ccc(OCC(=O)[O-])cc1)N1CCCS1(=O)=O |
CCCN(c1csc(c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(CC)c(C(=O)[O-])c1 |
COc1ccncc1CCCC(=S)N1CCOCC1 |
CC(C)C1CC(=O)N(S(=O)(=O)c2ccc(Br)c(F)c2)C1 |
O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=O)[nH]c2c1)N1CCN(c2ccccn2)CC1 |
Cc1ccc(c2cc(C[NH2+]C(C)C)c(C)o2)s1 |
COc1ccc(C=CC(=O)c2cnn(C)c2)cc1COc1ccc(C(C)C)cc1 |
COCCCNC(=O)C(C)Oc1cccc2c1CCC2=O |
CC(C)CC[NH+](CCc1ccncc1)C1CC1 |
Cc1ccc(c2cn3c([nH+]2)CCc2ccccc2-3)cc1 |
CCCSc1ccc(C(=O)C=Cc2ccc(F)cc2)cc1 |
CCCC(C)CC(NC(=O)c1ccccc1)C(=O)[O-] |
Cc1ccc(n2c(=O)n(C3CC4CCC45CC35)c3ccc(Nc4ccccc4)nc32)cc1 |
[NH3+]CCCCNC(=O)CNCC(F)(F)F |
CCCCCCCCCCOc1ccc(C#CC#Cc2ccc(NC(=O)c3cc(C(=O)Nc4ccc(C#CC#Cc5ccc(OCCCCCCCCCC)cc5)cc4)cc(C(=O)Nc4ccc(C#CC#Cc5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1 |
OC1C[NH+](CC2(O)CCCCC2)C1 |
Cc1cccc(COC(=O)c2ccc(Cn3cccn3)o2)c1 |
COc1ccc(N(c2ccc(OC)cc2)c2ccc(c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3C)c(C)c2)cc1 |
CN(C)C(=O)c1ccc(CNC(=O)c2cn(Cc3ccccc3)c3ccccc23)cc1 |
Cc1c(Nc2ccc(S(=O)(=O)[O-])cc2)nc(Nc2ccc(S(=O)(=O)[O-])cc2)c(C(N)=O)c1C |
COc1ccc(OC)c(c2csc(NC(=O)c3cc(Cl)ccc3OC)n2)c1 |
C[NH+](Cc1nnc(c2ccc(C#N)cc2)o1)CC1CCCCC1O |
CC[NH+](CC)CCSCCSSCC[NH+](CC)CC |
Cc1ncc(C(=O)NC2(C(N)=S)CCCCCC2)s1 |
CCCNC(=O)c1ccccc1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2C)CC1 |
COc1ccc2nccc(C(F)CCC3CC[NH+](CCSc4cccnc4)CC3C(=O)[O-])c2c1 |
CC(O)CCn1cc(c2ccccc2)cn1 |
Cc1cc(C)nc(n2ccnc2)n1 |
O=C1Cc2cc(Cl)cc(CC3CC[NH2+]CC3)c2N1 |
CCOC(O)C(C)(C)OC1CCC2OCC3[NH2+]CCCC3C(CCC[NH+]3CC34C(C)(C)C4(O)C3CCC(Cl)CC3)C2C1 |
Cc1cccc(C)c1Nc1ccnc(C(=O)Nc2ccccc2C#N)c1 |
CC(C)CCCCCCCOC(=O)OC1CCCC(OC(=O)OCCCCCCCC(C)C)C1 |
Cn1nnc(CC(NN)c2cccc3ncccc23)n1 |
CC(=O)N1CC[NH2+]CC1c1ccc2c(c1)OCO2 |
CC(C)(C)C([NH3+])CC(=O)N1CCC(C(N)=O)C1 |
CC(C)CC(C[NH3+])CC(=O)OCC1CCCC1 |
CC(=O)OCOC(=O)CN1CCOCCN(CC(=O)OCOC(C)=O)c2ccc(c3c4cc(F)c(=[N+](C)C)cc-4oc4cc(OCOC(=O)N(C)C)ccc43)cc2OCCOc2cc(C)ccc21 |
Cc1cccc(CC[NH2+]CCC2CCCC[NH+]2C)c1 |
COC(CNC(=O)c1ccno1)c1cccc(F)c1 |
O=C(NCC(N1CC[NH2+]CC1)C(F)(F)F)N1CC2(CCCO2)C1C1CC1 |
COc1ccc2nccc(C(O)C3CC4CC[NH+]3CC4CO[Si](C)(C)C(C)(C)C)c2c1 |
CC#CCCNc1ccc(C)cc1[N+](=O)[O-] |
CC(C)c1ccc(C([NH3+])CNC(=O)c2n[nH]c3c2CCCC3)cc1 |
CC1(C)C(C=C2CCSC2=O)C1C(=O)[O-] |
COc1cc(F)c(C(=O)c2ccc(Br)cc2)cc1OC |
Cc1ccc2c(c1)CC(C[NH+](C)CCC1CCCC[NH2+]1)O2 |
Nc1ncc(c2ccc(C(=O)N3CCC([NH+]4CCCC4)CC3)cc2)cc1OCc1ccc(OCc2ccccc2)cc1 |
COc1ccc(Cc2cc3c(C(N)=O)c(c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1c1nc2ccc(I)cc2o1 |
O=C1c2ccccc2S(O)(O)N1CCBr |
CCCNc1nc(CC(F)(F)F)nc(CCC)c1I |
COc1cc2c(cc1C1CC3CCC(C1)[NH+]3C)NCCC2 |
NC1N[NH2+]C2CC(Br)CCC12 |
CC(CCc1ccco1)NC(=O)c1sc(c2ccccc2)cc1OCC(=O)N1CCCCC1 |
COCC(OC1CCCC(C)C1)C(=O)NN |
Cc1cc(C(=O)N2CC[NH+](CC(N)=[NH+]O)CC2)ccc1F |
COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1cccc(OC)c1 |
Cc1noc(C)c1c1cnc2c(c3ccc(CC(=O)[O-])cc3)cn(C(C)c3ccccn3)c2c1 |
COc1cc(C(=O)OC(C)C(=O)Nc2c(F)cccc2F)c([N+](=O)[O-])cc1OC |
Cc1cnc(C(C)CNC(=O)c2ccc(SC(F)(F)F)cc2)s1 |
Cc1ccc(NC(=O)c2cccc(NC(=O)C(NC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)Nc5ccc(F)cc5)c4C)CC3)C(C)C)c2)c(F)c1 |
O=S(=O)(c1ccc2c(c1)CCC2)N1CC[NH+](CCOC2CCCCO2)CC1 |
Nc1cccnc1S(=O)(=O)NCCCC1CC1 |
O=C(Nc1cc(c2cn(c3ccc(=O)[nH]n3)nc2c2ccc(F)cc2)ccn1)C1CC1 |
O=C([O-])CC1CCC[NH2+]C1c1ccccc1F |
O=C(Cc1ccc2ccccc2c1)N1CCC(CCBr)C1 |
O=C([O-])CNC(=O)C1=C([O-])OC2(CCCCC2c2ccccc2)OC1=O |
CCSCC(C)NC(=O)NC(C)CCCC(=O)[O-] |
C1=CNC2=Cc3ccccc3CCC2=C1 |
Cc1ccccc1S(=O)C1CCCC1=O |
Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3SCC(=O)NCC3CCCCC3)CC2)on1 |
O=C(OCCCCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)c1ccc(C(=O)c2ccccc2)cc1 |
Cc1ccc(C(=O)Nc2ccccc2)cc1NCC(=O)N1CCCCCCC1 |
CNc1ncc(c2ccc3ncc4c(c3c2)n(c2ccc(NC(=O)COC)nc2C)c(=O)n4C)cn1 |
Cc1ccc(CN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC(C)C)cc1 |
CC(C(=O)[O-])C(C)C(=O)Nc1ccccc1O |
CC1CCCN(C(=O)c2cc(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4cccc(C(=O)NC(C)C)c4)CC3)ccc2Cl)C1 |
N#Cc1cccc(NC(=O)N(Cc2ccc(OS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)Cc2ccco2)c1 |
Cc1cccc(NC(=O)CN2C(=O)SC(=Cc3ccc(c4cccc([N+](=O)[O-])c4)o3)C2=O)c1C |
COc1cc(NC(=O)C2CC[NH+](C)C2)ccc1Nc1ncc(C(F)(F)F)c(CC2Cc3ccccc3C2N(C)S(C)(=O)=O)n1 |
Cc1cc(C(=O)NC2CC[NH+](Cc3c(F)cccc3Cl)CC2)nn1c1ccccc1 |
COc1ccccc1CN1C(=O)C(=O)N(CC#N)C1=O |
CCC[NH2+]C(c1c(Br)cnn1C)C(C)(C)CC |
CC(C)C(Sc1nccc2cc3c(cc12)OCO3)C(=O)[O-] |
Cc1cccc(CN2N=C3CCCC3C2=O)c1 |
Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4nnc(CC(C)c5ccccc5)s4)CC3)CC2=O)cc1 |
CCCCc1c(C(=O)[O-])c2ccccc2nc1c1ccccc1 |
COc1ccc(Cc2nc(c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)cc1OC |
COC1OC(COC2OC(C)C(O[Si](C)(C)C(C)(C)C)C3OC(C)(C)OC23)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 |
Nc1nc(=O)ccn1OCc1ccccc1 |
CN(C(=O)C(=O)NC1=[NH+]CCS1)C1CC[NH+](C)CC1 |
Cc1cc(=O)nc(S(C)(=O)=O)[nH]1 |
CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 |
Cc1cc(Cl)ccc1NC(=O)CNC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 |
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