smiles stringlengths 7 778 |
|---|
CC(NC(=O)OCCO)c1ccc(Cl)c(Cl)c1 |
CCc1ccccc1S(=O)(=O)C(F)C(F)F |
O=C(c1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1)N1CCCC1 |
COC(=O)C[NH2+]C=C(C#N)C(=O)NCCc1ccc(O)cc1 |
Cc1ccsc1C[NH2+]CCSC(C)(C)C |
CN(Cc1cnccn1)C(=O)NC1CC2CCC1O2 |
O=C1CC(CNc2ccc(OC(F)F)cn2)CN1Cc1ccccc1 |
Cc1ccc(N(c2ccc(C)cc2)c2ccc(c3ccc(c4ccc(c5nc6ccccc6n5c5ccccc5)cc4)cc3)cc2)cc1 |
N#CCC(NCN=O)C(O)C(Br)(Br)Br |
Cc1cc(Br)cc(C2[NH2+]CCc3cc4c(cc32)OCCO4)c1 |
CC(=O)OCc1cnc(C)c(OC(C)=O)c1C1c2nc[nH]c2CCN1C(C)=O |
CCC[NH2+]C(CCC(C)C)Cc1c(C)nn(C)c1C |
CCNc1ccccc1S(=O)(=O)N(C)Cc1ccccc1 |
OCC[NH+]1CCN(c2nc(c3ccccc3)nc3ccc(Br)cc23)CC1 |
COc1cccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(OC(C)C)cc2)c1 |
C#CCN(CC)S(=O)(=O)c1cc(C#N)ccc1Cl |
CC(C)(C)C(=O)OCC1=CC2C3C=CC(C3)C2C1O |
CC(C)[NH2+]Cc1coc(c2ccc(I)c(Cl)c2)n1 |
CCOc1ccc(CN(C)C(=O)CCC(C)C[NH3+])cc1 |
CCC(CO)NC(=O)C=Cc1ccnn1CC |
CC([NH3+])CCN1CC[NH+](CCC(C)[NH3+])CC1=O |
CCNC(=[NH+]CCC(C)c1ccccc1)N(C)Cc1csc(C(C)OC)n1 |
COC(CC[NH2+]C(C)=CC(=O)c1ccccc1)OC |
O=C(c1ccccc1)N1CC[NH+](Cc2cccc(I)c2)CC1 |
CC(C)[NH2+]CCCC(=O)NCC(F)(F)C(F)F |
Cn1c(=NC(=O)C2CCCCN2S(=O)(=O)c2cccs2)sc2cccc(Br)c21 |
CC(=O)N1CCN(C(=O)NC(C)c2cc3ccccc3o2)CC12CCCCC2 |
COc1c(C#N)cc(F)c([O-])c1F |
CC(C)(NC(=O)C1CC[NH2+]CC1)c1cccc(Cl)c1 |
COc1ccccc1C1CC(Nc2ccccc2C)C1 |
OC1(C2(O)CCCCCCC2)CCCCCCCCCCC1 |
CCC(C)(C)C1CCC(Nc2cc(F)c(C)cc2F)CC1 |
c1cc(NC2CCN(c3nccs3)CC2)cc(n2cnnc2)c1 |
CC(C)C(=O)NCC[NH2+]C1CCCC(C(F)(F)F)C1 |
CC[NH2+]C(Cc1ccsc1)Cc1cc(C)cc(C)c1 |
CN(CCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1)C(=S)NCCCc1cnc[nH]1 |
CC(Nc1ccc2sccc2c1)c1c(Cl)ccc(F)c1Cl |
CCC[NH2+]Cc1ccc(SCC2CCCO2)nc1 |
Cn1cnnc1CCN1CC(C[NH3+])CC1=O |
CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 |
COc1cccc(NC(=O)Cc2ccccc2N)c1 |
N#CCSc1nc(=O)c2c(n1Cc1ccco1)NC[NH+](C1CCCC1)C2 |
O=C(CSc1nc2sc3c(c2c(=O)n1c1ccc(Cl)cc1)CCCC3)NN=Cc1cccc(Cl)c1Cl |
C[NH+]=C(NCC(C)c1cccs1)N1CCC(COCCOC)C1 |
O=C(CSc1nc(c2ccccc2)cs1)NCCCc1ccccc1 |
O=C1C=C2CC(O)(CCc3ccccc3)C(=O)C=C2O1 |
C[NH+]=C(NCCc1ccc(Cl)nc1)NCc1ccn(c2ccc(OC)cc2)n1 |
Fc1ccc(Nc2ncnc3cnc(NC4CCC(CN5CC[NH2+]CC5)CC4)nc23)cc1Cl |
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1ON(CC)C(=O)N1CCN(C(=O)[O-])CC1 |
O=C(CSCc1ccc(Cl)cc1)NCc1cccnc1N1CCCCC1 |
CCC(=O)c1ccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 |
O=c1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C(n3cncn3)C2O)c(=O)[nH]1 |
O=C([O-])c1cc2c(cc1CC(Cc1ccc3c(c1)CCCC3)C(=O)[O-])CCCC2 |
Nc1cc(C(=O)[O-])ccc1NCCC[NH+]1CCOCC1 |
COC(=O)c1ccc(C)c(c2nc(c3cccnc3)cs2)c1 |
Cc1ccc(CN(Cc2cccnc2)C(=S)NC2CCCCCCC2)o1 |
CCCCN(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1 |
CCOCOCc1cc(C=Cc2cccc(CCCCCC(=O)[O-])c2)cc(OCOCC)c1 |
Cc1ccc(C(=O)N2CC[NH+](CC3CCCO3)CC2)cc1C |
CC[NH+](Cc1ccco1)Cc1cc2ccccc2nc1N |
CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 |
CC(NC(=O)c1noc2c1CCCC2)C1CCCOC1 |
CC(C)N(C(=O)c1cc2c(cc1Br)OC(C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1 |
CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 |
CN(C(=O)C1CCCO1)C1(C#N)CCCCC1 |
CSC1=C(SC)SC2SC3=C(SC2S1)SC1SC(SC)=C(SC)SC1S3 |
CC(Oc1ccccc1)c1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1 |
CC1CC(C(=O)[O-])CN(C(=O)C(C)(C)c2cccc(Cl)c2)C1 |
COC(=O)c1ccc(OCc2nnc(SC3CCCC3)n2c2cccnc2)cc1 |
CCCCCCc1cc(OC2CC[NH+](CCCCC3CCC(C(N)=O)CC3)CC2)c2ncccc2c1 |
COC(=O)c1c(O)ccc2cc(C=O)sc12 |
C[NH+]1CCCN(c2ccc(CBr)c(Cl)c2)CC1 |
COc1ccc(c2nc(NCCCNC(=O)[O-])nc3c2ncn3C2CCCCO2)cc1 |
COCC(=O)NC1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 |
C#CC([NH2+]C)C12CC3CC(CC(C3)C1)C2 |
CCCCCCCCCCCC1OC1C(=O)OCCC |
CC(C)(C)OC(=O)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)c(F)c2)CC1 |
Cc1ccc(c2ccc(C(=O)NN)s2)cc1 |
CCCN(C(=O)c1c(C)oc2ncnc(N3CCOCC3)c12)c1ccccc1C |
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)c1 |
CCC1CCCCN1C(=O)CSCC(=O)N=c1sc2cc(Cl)ccc2n1CC |
C[NH2+]C(C)C(=O)NCC(=O)N1Cc2cc(NC(=O)C(CCC(F)(F)F)CC(=O)NC3CCN(C(=O)NC4CCCc5ccccc54)C3)ccc2CC1C(=O)NC1CCCc2ccccc21 |
CC(C)CC(C)(Nc1ccc(Cl)c(Br)c1)C(N)=O |
CCC(C)c1ccc2c(c1)C(O)CC2(C)C |
CC(C)(C)c1ccc(OCCNC(=O)Cc2cccc(F)c2)cc1 |
O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1c(F)cccc1F |
CC(C)Oc1cccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2c2ccccc2)c1 |
OCC1CCCC1[NH2+]C1CCN(CCc2ccccc2)C1 |
CN(C)c1ccc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 |
CCC(C)[NH+]1CCC2(C[NH2+]C2)C1 |
Cn1ccc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1 |
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1c1csc(C)c1 |
COC(=O)c1ccccc1Nc1cc(NCc2ccccc2)ncn1 |
Cc1cc(C)c(C[NH2+]C(C)c2ccc(Cl)cc2)cc1C |
CC[NH+]1CC(=O)N2C(CCSC)C(=O)N(CCCc3ccccc3)CC2N1C(=O)NCc1ccccc1 |
CCCNc1nc2sccn2c1S(=O)(=O)N(C)CCO |
NC(=O)c1sc(NC2CCC(O)CC2)c(C2CC2)c1N |
FC(F)(F)c1ccc(c2cn[nH]n2)cc1Br |
CCOc1ccc(C(=O)C2CCC[NH2+]C2)cc1C(C)(C)C |
C[NH2+]C(c1ccc(OC2CC2)cc1)c1ccc(C)c(C)c1 |
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