smiles stringlengths 7 778 |
|---|
CCNC(=O)NC(=O)C(C)[NH2+]C(C)(CC)CC |
CS(=O)(=O)N1CCC(CNC(=O)c2ccn(c3cccc([N+](=O)[O-])c3)n2)CC1 |
COc1cccc(CC(NN)c2ccc(C)cc2C)c1F |
CC(CCc1ccccc1)NC(=O)CCC(=O)N(C)C |
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1nc(C2CC2)cs1 |
CCC[NH2+]Cc1cc(C[NH+](CC)C2CCCC2)on1 |
N=CC(=C[NH3+])c1cccc(C(=O)NCc2cccc(C(=O)Nc3nc4c(s3)CC([NH3+])CC4)c2)c1 |
COc1ccc(C(C)([NH3+])C(=O)[O-])c(OC)c1 |
FC(F)(F)CCCCNc1ncccc1Cl |
CC1CCC(N2CCN(C)C(C)C2)C[NH2+]1 |
COC(=O)C(C)C(C)Nc1ccccc1C(F)(F)F |
COc1cccc(C(O)C[NH2+]CCC2CCCC(C)C2)c1 |
CC(Cc1ccc(C(C)C)cc1c1ccccc1)C(=O)[O-] |
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1C |
CCOc1ccc(C2=C([O-])C(=O)N(C3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 |
CC([NH3+])(C(=O)Nc1ccc(Br)cc1F)C1CC1 |
C[NH2+]CCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C |
Cc1cc(C)c(OCCNC(=O)Nc2ccc(Br)cc2)cc1C |
CC#CCC[NH2+]C1CC(=O)N(C)c2ccccc21 |
C[NH+](C)CC1(c2ccccc2)CC[NH2+]CC1 |
C[Si](C)(C)n1ccc(N)c([N+](=O)[O-])c1=O |
C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F |
CC(c1cccs1)n1cc(I)cc1C(=O)[O-] |
COc1ccc(C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(OCc3ccccc3)cc2)cc1 |
COc1cc(C(=O)Nc2ccc(F)c(C3(C)CCSC(N)=[NH+]3)c2)on1 |
C[NH2+]Cc1cc(C(=O)N2CCC[NH+](C3CC3)CC2)ccc1Oc1ccc([S-])cc1 |
CSc1ccccc1C#CC#N |
C[NH2+]C1CC2(CCCC2)c2c(C)cccc21 |
CCCCC([NH2+]CC1CC[NH+](C)C1)c1ccc(F)cc1 |
CC(C)(C)CN1C(=O)C(CC(=O)[O-])SC(c2cccc(O)c2Cl)c2cc(Cl)ccc21 |
CCc1ccc(NC(=O)N2CC3CCCC3(C(=O)[O-])C2)cc1 |
O=C(c1cnc(Nc2ccccc2)nc1)N1CCC(O)(CO)CC1 |
N#Cc1cc(CS(=O)Cc2ccccc2)ccn1 |
CNC(=O)C1CCCN(C(=O)C2(C)C[NH2+]C2)C1 |
CN(CCO)c1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-] |
COc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCC[NH+]2CCCCC2)cc1OC |
CCOC1CC(CC(=O)c2c(Cl)cnn2CC[NH+](C)C)C1 |
COCc1cccc(C(=O)N(C)CCOc2ccc(F)cc2)c1 |
CC(=O)Nc1nc(N)c(c2nc3ccccc3s2)c(CCCOC(C)=O)n1 |
COc1cc(C#N)cc2c(Cl)c3c(nc12)CCN(C(C)=O)C3 |
CC(=O)NC1CCN(c2cccnc2C#N)CC1 |
Cc1nn(C)c(N2CC(C)CC(C)C2C)c1CO |
CCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(c2cc(F)c[n+]([O-])c2)nc1Cl |
Cc1nccnc1N1CC[NH+](CC2(C)CC[NH2+]C2)CC1 |
Cc1nc([NH+]=CN(C)C)c2c(C(N)=O)cn(C3OC(CO)CC3C)c2n1 |
CN(C(=O)Oc1ccc(F)cc1)C1(C(=O)C2CC[NH+](C3CCOCC3)C2)C[NH2+]CC1c1ccc(Cl)cc1 |
CC1CC[NH2+]C(CN2CCC(C(C)(C)C)C2)C1 |
Nc1cc(F)c(Cl)cc1Nc1ccc(Br)c(C(F)(F)F)c1 |
CCc1oc2ccccc2c1C[NH2+]Cc1ccccc1Br |
Cn1nc(c2ccncc2)cc1NC(=O)C(Cc1ccccc1)[NH2+]Cc1ccccn1 |
Cc1ccc2c(n1)sc1c(Cl)ncnc12 |
Cc1c(NC(=O)N2CCC(CCn3cccn3)CC2)cccc1n1cccc1 |
Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nccc(c3cnn(C)c3C)n2n1 |
CCc1nn(C)cc1C[NH2+]CC(NC(C)=O)C(=O)OC |
O=C(CCC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1cccs1 |
N#CC1CCN(C(=O)C2CCc3ccccc32)CC1 |
CC1(C)CN(C(=O)C2CCCC2NC(=O)Cn2cncn2)CCC1(O)c1ccc(Cl)cc1 |
CCOCCCNC(=O)C(C)n1nc(c2ccc(OC)cc2)c(OC)cc1=O |
O=C(NCCc1cn2cc(C(F)(F)F)ccc2[nH+]1)c1cccc(Br)c1 |
C=CC=CC(=CC=C)C(C)CC(C)C(C)[NH3+] |
CC1(C)COC(CCCCC(=O)c2ccccc2I)OC1 |
COCCCNC(=O)C[NH+]1CCc2ccccc2C1 |
Fc1ccc(Cn2cc(C[NH2+]CCN3CCOCC3)c3ccccc32)cc1 |
CN(CC1CC[NH+](C)CC1)C(=O)CCc1nc(c2ccccc2)c(c2ccccc2)o1 |
N#Cc1nc(c2ccco2)oc1N1CCN(c2cccc(Cl)c2)CC1 |
CCCn1c(C)c(CO)c2ccnc(NCc3c(CC)cccc3CC)c21 |
CC(C)c1ccc(n2c([O-])c(C=NNC(=O)c3ccccc3O)c(=O)[nH]c2=O)cc1 |
CC1CC(C)CN(c2ccc(C(=O)OCC(=O)N3CCOCC3)cc2[N+](=O)[O-])C1 |
Cc1cc(NC(=O)NCC(C)(C)c2ccccc2)no1 |
NS(=O)(=O)c1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1 |
CC(C#N)NC(=O)c1cccc(F)c1 |
O=c1ccc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc2o1 |
CN(Cc1cccc(Cl)c1)c1ccc(C(N)=O)cc1N |
CC(C[NH+]1CCCCC1)NC(=O)CC1[NH2+]CCCC1C |
CC(C)(C)c1nsc(NC(=O)N2CC(C)(C)C3CCCC32)n1 |
COc1ccc(SCCC(=O)Nc2ccc(Br)cc2)cc1 |
Cc1nc(CC(C)C)oc1C(=O)NC1CSc2ccccc21 |
O=C(c1ccc2c3c(cccc13)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O)N1CC[NH+](Cc2ccccc2)CC1 |
CCNC(NCCc1ccc2c(c1)OCO2)=[NH+]CC(=O)NCc1ccco1 |
COc1ccc(CC(=O)Nc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 |
O=C([O-])c1cccc(c2nc(c3ccc(c4cccc(C(F)(F)F)c4)cc3)no2)c1 |
N#Cc1cc(C(F)(F)F)ccc1SCCO |
CCCCCCOc1ccc(c2nn(c3ccccc3)cc2C=c2sc3nc(C=Cc4ccc(OCCCC)c(OC)c4)nn3c2=O)cc1 |
CN(C)C=NC1(c2ccccc2)N(c2ccccc2)CC(c2ccccc2)=[N+]1[O-] |
CCCc1ccc(NCC(O)COCC(C)C)cc1 |
CCSc1ccc(NS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 |
O=C(c1cc2cccc(Cl)c2o1)c1ccc(F)cc1Cl |
CC[NH+](CC)CCCC(C)N(Cc1sccc1C)C(=O)c1ccc(Br)cc1 |
COC(=O)C=C(C(C(=O)OC)=C(C)O)c1ccccc1 |
CC(C[P+](=S)CC(C)c1ccccc1)c1ccccc1 |
CCCCCCCCCCCCCC(S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 |
CCn1cc(NCc2ccc(N(C)C)cc2)c(C(=O)[O-])n1 |
CCCOC(=O)c1ccc(NC(=O)Cc2csc(C)n2)cc1 |
CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OCc2cscn2)c1 |
CC(=O)Oc1ccc(OCC(=O)c2ccccc2NC(C)C(=O)[O-])cc1 |
CCCC(=O)C[NH+](C)Cc1ccc(OC)c(F)c1 |
COC(=O)C(NC(=O)C(C(N)=S)c1ccccc1)C(C)C |
CNC(C)(C#N)CC[NH+]1CC2CCC(C1)O2 |
CCN(CC)C(=O)CCCCC(CCOS(=O)(=O)c1ccc(C)cc1)(COCc1ccccc1)COCc1ccccc1 |
Cc1cc(NC(NC(=O)c2ccc(F)c(F)c2)=[NH+]C2CCCC2)n[nH]1 |
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