smiles stringlengths 7 778 |
|---|
Cc1ccc(N(C)C(=O)CCN2CC[NH2+]CC2)o1 |
CCOc1cc(Cl)c(CNc2ccc(C)cc2)cc1OC |
CC(C)(C)C1CCc2nc(SCC(=O)N(C3CCCCC3)C3CC(=O)N(c4ccc(Br)cc4)C3=O)c(C#N)cc2C1 |
CCC1(CC)C(Cl)CC1OCC1CCCCO1 |
O=C(Nc1ccc(F)cc1)C1CC[NH+](Cc2csc3c2CCCC3)CC1 |
NC(=O)C1CN(C(=O)C2CC2c2cccc(C(F)(F)F)c2)CCO1 |
CCCC1CCC([NH3+])C(C[NH+](C)CCN2CCCC2)C1 |
CC(=O)Nc1cc(NC(=O)c2ccc(C)nc2)ccc1Cl |
CCN(CC)c1ccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2cccc(OC)c2)cc1 |
CCc1cccc(CC)c1c1cc2ccn(Cc3ccccc3C(F)(F)F)c2cn1 |
O=C(Nc1ccc(COC2CCCC2)cc1)C1CCCC1O |
C[NH2+]C(C)C1CCCCN1CC(=O)N(C)C |
CC1Cc2ccccc2N1c1ccc(C(=O)NC2CCCCC2)cn1 |
Cc1ccc(C)c(CSc2nc3cc(C(=O)N4CCCC4)ccc3c(=O)n2c2cccc(F)c2)c1 |
Cc1ccc(NCc2cc(CO)cc(OC(C)CO)c2OCC(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH+]O)cc2)c1 |
COCCN(c1cc(C[NH3+])cc(C(C)C)n1)C(C)C1CC1 |
Cc1ccoc1C(Cc1ccc(F)cc1Cl)NN |
CC(C)(C)c1ccc(c2cc3nc(c4ccncc4)nc(C([NH3+])CN)c3s2)cc1 |
CC1CCC(C(=O)N2CCCC(CCO)C2)CC1 |
C=CCOc1ccc(C2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC |
CCc1cccc(CC)c1NC(=O)COC(=O)c1c(C)noc1C(C)C |
Cc1ccc(N2CCC3(CC2)OCCc2sccc23)nn1 |
CN1CCCCC1C[NH2+]C1CC[NH2+]Cc2ccccc21 |
COC(C)C[NH2+]CCNCCC(C)(C)C |
O=C(CC1(Cn2cnnn2)CCCCC1)N1CCc2[nH]c3ccc(F)cc3c2C1 |
CCCc1ccc(C(=O)C[NH+]2CCCC(C(N)=O)C2)cc1 |
CC(C)CN1CCN(C(C[NH3+])CC(=O)N(C)C)CC1 |
COC(=O)c1ccc(COc2ncn(c3ccc(OC(F)(F)F)cc3)n2)cc1 |
O=C([O-])C(CCC(F)(F)F)N=C(c1ccccc1)c1ccccc1NC(=O)C1CCC[NH+]1Cc1ccccc1 |
COc1ccc(N2CC(C(=O)NN=Cc3cccc(Cl)c3)CC2=O)cc1 |
N#CCCN(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 |
Cc1nn2c(N3CCOCC3)cc(C(C)C)nc2c1c1ccccc1 |
O=C(COC(=O)C=Cc1cccc(Cl)c1)Nc1ccccc1N1CCCC1=O |
Cc1ccc(Cn2cc(C=C3NC(=O)NC3=O)c3ccccc32)cc1 |
CN1C(=O)OCc2cc(B3OC(C)(C)C(C)(C)O3)cnc21 |
O=C(Cl)C(CN1CCCC1)C(F)(F)F |
CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)C1CCC[NH2+]C1 |
CN(C)c1ncc2c(n1)C1(CCC[NH+](Cc3cnn4cccnc34)C1)CC2 |
Fc1ccc(CNc2ncc(C(F)(F)F)s2)cc1 |
CCC1CC(O)(CCS(C)(=O)=O)CCO1 |
O=C(C[NH+]1CCC(Cn2ccnc2)CC1)Nc1ccc([N+](=O)[O-])cc1 |
CNC(=O)CC(CN1C(=O)CC(SC)C1=O)S(=O)(=O)[O-] |
Cc1cc(C(O)c2sccc2Br)cc(C)n1 |
CC(C)S(=O)(=O)N1CCN(c2ccc(N3CCN(OC(=O)NC45CC6CC(C4)C(O)C(C6)C5)c4ccccc43)cc2)CC1 |
CCc1ccc(c2nc3cc(C#N)ccc3n2C(C)C)o1 |
O=C(CSc1nccs1)NCC(=O)N1CCCC1 |
CCOC(=O)c1nc(c2ccccc2C)sc1C(C)=O |
CCC(CN(C)C(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 |
CC1(COc2cc(C34CC5CC(CC(C5)C3)C4)c(C34CC5CC(CC(C5)C3)C4)c(C34CC5CC(CC(C5)C3)C4)c2C23CC4CC(CC(C4)C2)C3)CO1 |
CC(O)CCC[NH2+]CC(O)COc1ccc(Br)cc1 |
CCCCOc1ccc(C(NN)C2CCOC2)cc1 |
CC1CC(C)CC([NH+]=C(N)N)C1 |
COC(CBr)(OC)c1ccc(Cl)cc1Cl |
O=C(CC1CCCCC1)NCCNC(=O)C1(O)Cc2ccccc2C1 |
CCC(O)c1c(c2ccncc2)nc2cc(C)ccn12 |
Cn1ncc2c1CCCC2[NH2+]CC(C)(O)CO |
Cc1ccc(c2ccc(C=CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)cc1Cl |
CCC(C)c1ccc(C=CC(=Cc2ccc(O)cc2)C(=CC(=O)[O-])C2(C)CCOC(=O)C2)cc1 |
Cc1ccc(NC(=O)COc2ccccc2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 |
CC1(C)CCCC(c2cccc(C3(C)CCC[NH2+]3)c2)C1 |
Cc1ccc(C2C3CCCC=C3C(C#N)=C([NH3+])C23C(=O)CCCC3=O)cc1 |
CN1C(=S)NC2CC=CC=C21 |
CC[NH2+]C(Cc1ccc(F)c(F)c1)c1ccc(C)cc1C |
[N-]=[N+]=NCCOCCOCCOCCNC(=O)C(Cc1ccccc1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 |
COc1ccc(c2cc(O)c3c(OC4OC(C)C(O)C(O)C4O)cc(=O)cc-3o2)cc1O |
COc1ccccc1N(C)CCCCCl |
CCC(=O)Nc1ccc(C(=O)COC(=O)COc2ccc(c3ccccc3)cc2)cc1 |
COc1ccc(CC[NH+](C)CCN(C(C)C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1OC |
CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c(N)n2)ccc1C |
CCCNC(=O)C(NC(=O)c1cccc(C)c1)C1CCN(C(=O)CC(C)C)CC1 |
CCOc1ccc(S(=O)(=O)[O-])c(CCCCCCC=O)c1 |
O=C(COc1ccccc1)NCCc1nc2ccccc2n1CCCOc1ccc2ccccc2c1 |
CCC(=O)NN1c2ccccc2CCc2ccccc21 |
COC(CNC(=O)c1cc2c(C)cc(C)cc2[nH]1)C(=O)[O-] |
CN=C(CC(C)=N)C[NH+]1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2c2ccc(F)cc2)CC1 |
O=C1NC(O)(C2C=CCCC2)c2ccccc21 |
O=C1C(c2ccccc2)CC(c2ccccc2)C(=O)N1c1ccccc1 |
CCCS(=O)(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)c1C |
CCC(C)(C)OC(=O)COc1ccc(Sc2ccccc2)cc1 |
CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])C(C)O)C(=O)[O-] |
CC[NH2+]C(C)CCc1nc(C2(C)CC2)no1 |
Cc1cc(c2cccnc2)cc(C(=O)Nc2nc(C(F)F)cs2)n1 |
CCCN(C)C(=O)Cn1c(=O)n(c2ccc(OCC)cc2)c(=O)c2ccccc21 |
Cn1c2ccc(C(F)(F)F)cc2nc1c1ccncc1SC1CCC1 |
COCCCNC(=O)N1CCCC1c1cccs1 |
CCc1ccccc1N1CC(C(=O)Oc2ccc(N3C(=O)C4CCC(C)CC4C3=O)cc2)CC1=O |
COC(=O)NCCCCc1ccccc1Cl |
C[NH+]=C(NCc1c(C)nn(C)c1C)N1CCSC2(CCCCC2)C1 |
O=C(CCCC(=O)NCc1cccc(Br)c1)NCc1cccc(Br)c1 |
CC(C)(C)C([NH3+])C(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1 |
CC[NH+](CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)(C)C |
CC(C)N1C(=O)C(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O |
FC(F)(F)OOC(F)(F)OC(F)(F)C(F)(F)Cl |
CC(Cl)C(=O)N1CCC2(C1)C[NH+](C)C2 |
COc1cc(OC)c(NC(=O)N(C)CCc2noc(c3ccccc3)n2)cc1Cl |
C#CCOC(=O)N1CC(C)C([NH3+])C1 |
CC(C)CCNC(=O)C[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F |
CC1OC(n2cc(c3ccc(CO)cc3)c3c2[NH+]=CN(Nc2ccccc2)C3)C(O)C1O |
CC(CNC(=O)C(C)(C)C1CCC[NH2+]C1)S(C)=O |
CCc1cc(CCc2nc3cccc(F)c3o2)c(=S)[nH]c1C |
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