smiles stringlengths 7 778 |
|---|
CC(F)C1CCCC(CC[NH3+])C1 |
CCCCCCCC[NH+](CCCCCCCC)CC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1 |
Nc1c(Cl)cc(CC(OC(=O)N2CCC(n3[nH]c(c4ccccc4)nc3=O)CC2)C(=O)N2CCN(c3ccc(C(=O)OCc4ccncc4)cn3)CC2)cc1C(F)(F)F |
O=C([O-])C(Cc1cccc(O)c1)c1cccs1 |
CC(=Cc1ccccc1O)C(=O)SCCC(=O)OCC(COC(=O)CCSC(=O)C(C)=Cc1ccccc1O)(COC(=O)CCSC(=O)C(C)=Cc1ccccc1O)COC(=O)CCSC(=O)C(C)=Cc1ccccc1O |
O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1 |
CC(C)C(=CCC[NH3+])c1ccc2c(c1)CCO2 |
CCC1=NOC2C3OC(C12)C1C(=O)C(c2c(CC)cc(C)cc2CC)C(=O)C31 |
CC(C)C[NH+](CCN(C)C)CCC(C)(CO)[NH2+]C1CC1 |
CCCC(C)(C)Cc1c(CC)ccc2c1C=CC(C)(c1ccc3c(c1)CCCN3C)O2 |
CC(C)Oc1cc(N)cc(NCC2CSCCS2)c1 |
C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C([NH2+]C)CCN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1CCCCC1 |
CCC(O)(O)CCOC(=O)c1ccc(N)cc1 |
CC1(Cn2nnnc2C[NH3+])CCCO1 |
CC1(C)c2ccc(N(CCO)C(=O)CCC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2NS1(=O)=O |
O=S(=O)(C(Cc1ccc(O)cc1)S(=O)(=O)C(F)(F)F)C(F)(F)F |
COc1ccc2c(c1)C([NH2+]CC1CCC1)CC2 |
CCOC(=O)C1CCCN(C(=S)Nc2cc(C)ccc2N)C1 |
Cc1csc(C(Cc2ccsc2)NC(=O)C23CC4CC(CC(O)(C4)C2)C3)n1 |
CCC1CCCCN1c1cc(C[NH2+]C(C)C)c(Cl)cn1 |
O=C1CCNc2ccc(Cl)cc2[N+]1([O-])c1ccccc1Cl |
Cc1cccc(NC2=[NH+]C(=O)C(=Cc3cc4c(cc3F)N(C)C(C)(C)CC4C)S2)c1 |
Cc1cc(CNC2CCCCC2C(F)(F)F)c(C)n1C |
CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(C)cc3)nn2)cc1 |
COC(=O)C1C(c2ccccc2)N1N1C(=O)c2ccccc2C1=O |
C=CC=CC(O)=CC(=O)OCC(CC)CCCC |
NC(=O)c1ccc(Cl)c(NCc2ccc(O)c(O)c2O)c1 |
COc1ccc(CN2C(SCC(=O)OCc3ccccc3)=[NH+]C3CS(=O)(=O)CC32)cc1OC |
O=C1CCC1CCCCCCCCCCCOCc1ccccc1 |
CN(C)c1ccc2c3c(c(=O)oc2c1)C=C(Br)C(C)(C)O3 |
COc1ccccc1N1CCN(C(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)CC1 |
CC[NH+]1CCN(c2ccc(C(=O)Nc3cnn4ccc(N5CCCC5c5cc(F)ccc5F)nc34)c(OC)c2)CC1 |
COc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3cccnc3)cc2OC)c1 |
Cc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3F)c2c1 |
O=C1CN(CP(=O)([O-])[O-])C(=O)CN1CP(=O)([O-])[O-] |
Cc1cc(CCn2ccc(=O)[nH]c2=S)ccc1OC(C)C |
CCCCCCc1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1C(O)(c1ccccc1)c1ccccc1 |
CCc1[nH]nc(C(=O)N2CCCC(CC)CC2)c1N |
CC1(C)CCCC2=C1C1OC(=O)CC1C2 |
COCCNC(=O)c1cccc(Nc2ncc(Br)s2)c1 |
CN1Cc2ccc(n3c4ccc(c5ccccc5)cc4c4cc(c5ccccc5)ccc43)cc2C1=O |
CCNC(=NCC(C)[NH+]1CCN(C)CC1)NC1CC(OCC)C1(CC)CC |
Cc1nccnc1CCC1COCCN1C(=O)c1cscn1 |
CON=C(C)C#Cc1ccccc1 |
CC1CC([NH2+]CC2CC2c2ccccc2)C1 |
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C4CCC4)nn3c3cc(F)cc(F)c3)c(Cl)c2)ccn1 |
Cc1ccc(CC(C)(C)[NH2+]CC(O)c2ccccc2)cc1 |
Cn1c(Cn2cc(NC(=O)C3CCCO3)cn2)nc2ccccc21 |
Cc1ccc(Cl)cc1NC(=O)CCC1CCOCC1 |
O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(CCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1 |
COc1cc(C)c(CO)cc1C(F)(F)F |
CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 |
CCCCCCNc1ccc(NC(=O)CCCCC)cc1 |
N#Cc1cc(C(F)(F)F)ccc1NC(=O)COCC[NH3+] |
CC1(C)NC2(CCC(Cl)CC2)[NH2+]C1(C)C |
C[NH2+]C(c1ccc(OC)c(F)c1)c1cnn2ccncc12 |
CCC=Cc1c(C)n2c3c(cc(Br)cc13)C(C)(C)c1ccccc1-2 |
Cc1cc(NC(=O)c2ccnc(Cl)c2)c(C2CC[NH+](Cc3ccc(c4ccc(F)cc4)cc3)CC2)nc1Br |
CCOC(=O)N1CC[NH+](C(C(=O)N(CC)CC)c2ccccc2)CC1 |
OCC(O)C[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 |
CC[NH2+]Cc1cc(F)cc(Sc2nccc(C)n2)c1 |
CCC[SiH]1CCC(c2ccc(CCc3ccc(c4ccc(F)c(F)c4)cc3)cc2)CC1 |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=NO)c3noc(N)n3)C2SC1 |
CC(C)(C)OC(=O)NCCC(=O)NCC(C)(C)c1ccccc1 |
O=C(NCc1ccccc1F)N1CCOC(c2ccc(Cl)cc2)C1 |
C[Si](C)(C)C1CCN1C(=O)C=CC(=O)[O-] |
C=CC=CCCCCCCCCCCCC(=O)OCC(COC1=C(O)C(O)C(O)C(=CS(=O)(=O)[O-])O1)OC(=O)CCCC#CC=CCC#CC=CCCC |
Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c(O)c(Sc3ncn[nH]3)c2)c(C)c1 |
O=C(NC(C(=O)[O-])c1ccccc1)c1cccn1C1CC1 |
Cn1nc(c2ccccn2)c2cc(N)ccc21 |
CC1CN(c2c(C=O)cc3c(NCc4ccccc4)noc3c2F)CC(C)O1 |
O=C([O-])Nc1nonc1c1nc2c(c3cccc(Cl)c3)ncc(C(=O)NCC[NH2+]Cc3ccccc3)c2n1CC1CC1 |
Cc1ccc(CN2CC[NH+](CC(O)Cn3c4ccccc4c4ccccc43)CC2)c(C)c1 |
CCCn1c(NC(=O)c2cc(C(=O)OCC)cc([N+](=O)[O-])c2)nc2ccccc21 |
Cc1nc(C(c2ccc(O)cc2)c2ccc(O)cc2)cs1 |
CCC[NH2+]CCc1cn(CC(=O)NC2CCOCC2)cn1 |
CC(CCCl)CC[NH+]1CC2CCCCN2CC1C |
C=CC(O)C=CS(=O)(=O)C=CC(O)C=C |
COc1ccccc1S(=O)(=O)N1C2C[NH2+]CC1C2c1ccc(c2cccnc2)cc1 |
C[NH2+]CCC1Cc2cccc(F)c2C1 |
CC(C)CC[NH2+]C(C)c1cc(Br)ccc1F |
C#CCN(CC(=O)NOC(C)(C)C)C(=O)C[NH+]1CCN(C(=O)OCC)CC1 |
Cc1ccc(n2c(=S)sc3c(=O)nc(SCc4cccc(C(F)(F)F)c4)[nH]c32)cc1 |
NC(Nc1ccnc(CCCCC=O)n1)=[NH+]CC(F)(F)F |
CCOC(=O)c1cc2c(N)csc2cc1I |
[C-]#[N+]C(C(=O)OCC)=C(O)CCl |
COCCCN1C(=O)CSC1c1ccccc1Cl |
CC1COCCN1C(=O)Nc1ccc(Br)cc1 |
CCCC(C)C(O)c1ccc(F)cc1 |
c1nc(C2CCCC2)sc1C[NH+]1CCC2(CC[NH2+]C2)C1 |
Nc1cc(c2c(F)ccc3c2OCO3)no1 |
COc1cc(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4C=CCCCCN(C)C(=O)C3C2)nc(c2ccccc2)n1 |
NS(=O)(=O)c1cc(Cl)c(OCC(Cl)=CCl)c(Cl)c1 |
CC[NH+](CC)CCN(Cc1ccc(c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(C#N)c2)nc(=O)c2ccccc21 |
O=C([O-])C1CCCC1NS(=O)(=O)c1ccc(Cl)s1 |
Cc1cc(C([O-])=C2C(=O)C(=O)N(C3CCCCC3)C2c2ccncc2)ccc1OCC(C)C |
Cc1nn(C)c(C)c1CCC(NN)C1=COCCC1 |
C[NH+](CCOc1ccc(C(N)=S)cc1)Cc1cc(Br)cs1 |
Cc1ccc2c(c1)c(=O)n(C)c1nnc(Cn3cccc(C(F)(F)F)c3=O)n21 |
CCNC(NC1CCC(SCC)C1)=[NH+]CC1CCC[NH+](C)C1 |
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