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smiles
stringlengths 18
55
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CCC(CO)NC(=O)NC1CSc2ccc(Br)cc21 |
COc1nc(COC(=O)C2CC23CCOC3)c(C)cc1C |
CC1(F)CCC(NC(=O)c2cc3n(n2)CCCN3)CC1 |
CC1CCC(C(=O)N(C)Cc2nnc3n2CCOCC3)S1 |
Cc1nnsc1CNC(=O)N1Cc2nccc(Cl)c2C1 |
CCCOc1ccc(F)cc1NC(=O)c1nnccc1C |
Cc1nc(SCC(C)(C)CS(C)(=O)=O)n(C2CC2)c1C |
CNC(=O)Nc1ccc(C(=O)N2C(C)CNCC2C)cc1 |
O=C(O)C12CN(Cc3cccc4[nH]ccc34)CC1CCO2 |
COCC1(CS(=O)(=O)NC2CCCCCC2O)CCCC1 |
CC1CC(CO)N1C(=O)CCc1ccsc1Br |
Cc1cc(C)cc(C(=O)N2CC3CC(C2)CS(=O)(=O)C3)c1 |
CCN1CCC12CCN(C(=O)c1ncc(C)cc1O)CC2 |
CC1CCC(O)(Cn2cc(-c3cscn3)nn2)CC1 |
CC1=NOC2(C1)CN(C(=O)C1CCC(N)C(F)(F)CC1)C2 |
COCCC1(C(=O)N2CC(C(O)C(F)(F)F)C2)CCCC1 |
CN(Cc1cccc(F)c1)C(=O)CCC(=O)c1ccc[nH]1 |
CC1(C)NC(=O)OC12CCN(Cc1ccc(Br)o1)C2 |
CC(C)S(=O)(=O)CCNC(=O)NCC(C)(O)c1ccco1 |
CCn1cnc(C(=O)N2CCCC3(CCSCC3)C2)n1 |
Cn1nccc1C(O)CNC(CO)c1ccc(F)cc1 |
CCC(OC)C(=O)N(CC(=O)OC(C)(C)C)C1CC1 |
Cn1nccc1C1CC1CNC1CN(c2nncs2)C1 |
CCOC(=O)CC1CCN(C(=O)CNCC(C)C)CC1 |
CC(=O)N1CC(C(=O)NCC2C(F)(F)C23CCCC3)C1 |
CC1CC2(C(=O)OCc3noc(-c4ccsc4)n3)CC12 |
CC(C)C(NCc1coc2ccccc12)C1CCC(=O)N1 |
N#Cc1c2n(c(=O)n(CCC3OCCO3)c1=O)CCC2 |
COCc1cc(C(=O)NCc2ccc(C)n(C)c2=O)on1 |
Cc1cc(NC(=O)NC(C)CCc2ccncc2)n(C)n1 |
O=C(NC1CC12CC2)c1cc(N2CCCC2=O)ccc1F |
CCC1(O)CCCN(C(=O)NCC23CC(C2)C(C)O3)C1 |
O=S(=O)(c1ccncc1)N1CCC(Cc2c[nH]cn2)CC1 |
CCS(=O)(=O)NC(c1ccccc1)c1ccnn1C |
CSCCC(C)(C)NC(=O)c1csc(-c2cnccn2)n1 |
CN1CC(C(=O)OCC(=O)NCCC(C)(C)C)CCC1=O |
O=C(O)C1c2sccc2CCN1C(=O)C1CCCS1(=O)=O |
CC1CCc2cc(C(=O)N3CCOC(C)C3)ccc2N1 |
CCC(C(=O)NCC1(SC)CCN(C)CC1)n1cncn1 |
CN1CC(C(=O)NCc2nn(C)c3c2COCC3)CC1=O |
COC(=O)C1CC12CCN(c1ccc(Br)nn1)CC2 |
CC(O)C(O)C(=O)NCc1cccc(F)c1Br |
CC(CC1CC1)NC(=O)C1(C2CCOCC2)CCOCC1 |
CCOc1ccc(F)c(C(=O)NC2CCCC(O)C2)c1F |
Cc1noc(C2CN(C(=O)c3cccn3C(C)C)C2)n1 |
O=C(NCC12CCC(C1)NC2)c1c[nH]nc1C1CCC1 |
O=C(CC1CCC2CC12)NS(=O)(=O)c1cncs1 |
c1cc(C2CCCN(CC3CCC4(CNC4)O3)C2)[nH]n1 |
CC(C)c1c[nH]nc1C(=O)NCc1cnc(C(F)F)s1 |
CC1CCC(CNC(=O)CCCn2cnc(C#N)n2)O1 |
CN(C)CCC(C(=O)NCC1CCCSC1)N(C)C |
COC(=O)c1ccc(NCc2ncc(C)o2)c(OC)c1C |
CC1C(=O)N(C)CCN1C(=O)Nc1ncccc1C(F)F |
CCn1cc(C[S+]([O-])C(C)c2cccc(C)c2)nn1 |
CN(CCN1CC2(CCOCC2)C1)S(=O)(=O)N=S(C)(C)=O |
Cc1csc(C(=O)N2CCc3nn(C)cc3C2)c1Cl |
CCN(Cc1cn2ccccc2n1)CC(C)(O)C(F)(F)F |
Cn1cc2c(n1)CCN(C(=O)C1CCc3c[nH]nc31)C2 |
CCCC(OC)C(=O)NCC(C)(OC)C1CCOCC1 |
CC(C)C(F)(F)CNC(=O)Nc1ncc(C(N)=O)cc1Cl |
COC(C(=O)N1CN(C)C(=O)N(C)C1)C1CCCCC1 |
CCC(C)n1cnc(S(=O)(=O)NCC(C2CC2)C2CC2)c1 |
COCC(C)CS(=O)(=O)N1CC(c2cnn(C)c2)C1 |
Cc1n[nH]c(S(=O)(=O)N2CC3(C)CCC(O)C2C3)n1 |
CC(C)(C)OC(=O)C(NCc1cc(O)cc(F)c1)C1CC1 |
Cc1ccc(NC(=O)NCC2CC(=O)N(C)C2)nc1C#N |
O=C(NCc1ccnn1C1CC1(F)F)C(F)C1CCC1 |
CCn1ncc(C(=O)NC(CCO)c2ccccc2)c1N |
CN1CN(C(=O)c2nn(C(C)(C)C)cc2Cl)CN(C)C1=O |
CCn1cc(CN(C)C(=O)C2CC(C(F)(F)F)CO2)cn1 |
CC(C)(C)c1[nH]cnc1C(=O)NCC(F)(F)CCN |
CCCc1nc(C(=O)NCC2=NOC3OCCCC23)co1 |
Cn1ccc(COC(=O)c2cccnc2N2CCCC2)n1 |
O=C(c1ccc(=O)[nH]n1)N1CCCCC12CCCCC2 |
COC(=O)c1cncnc1N1CCN(C(=O)CC#N)CC1 |
CCOc1cc(NCC(C)C(=O)OC(C)C)nc(C)n1 |
CCC(=O)NCCC1CC(F)(F)CN1C(=O)OC(C)(C)C |
O=C(NC1(CO)CCOCC1)c1coc(C(F)F)n1 |
CN1CCN(CC2C3CCCC32)CCC12CCOCC2 |
O=C(NC1CC(C(=O)O)(C(F)F)C1)C1CC1C1CCCC1 |
COC(=O)CC(C)C(=O)N1CCC(OCc2cncs2)C1 |
O=C(NCCS(=O)(=O)C(F)(F)F)c1cncc2ccsc12 |
CCn1cncc(NC(=O)C2CC(CC(=O)OC)C2)c1=O |
CCOC1CC2(C1)CC2C(=O)OCCn1cc(Cl)cn1 |
COC1CCN(C(=O)NCc2c[nH]c3ccccc23)CC1 |
CC(COC(C)(C)C)NS(=O)(=O)CC12CCCN(CC1)C2 |
Cc1ncc(NC(=O)c2nn(C)c3c2CCNC3)s1 |
COC1CC(CNC(=O)N2CCCC(C(F)(F)F)C2C)C1 |
CCOC(=O)C(CCOC)NC(=O)C1CCOCC1N |
O=C(NCC1CCC(CO)CC1)C1CC2(C1)CC1(CC1)C2 |
Cc1ccc(-c2cc(C(=O)NCC3CCCC3=O)[nH]n2)s1 |
CCOC(CN1CCC(CN2CCCCC2)C1)C1CC1 |
CCOC(=O)C1CC1C(=O)Nc1ccnc(C(=O)NC)c1 |
COCC(NC(=O)c1cc(C(F)(F)F)no1)C1(C)CC1 |
COCC(NC(=O)Cn1nc(C)n(C)c1=O)C(=O)N(C)C |
CC1(C)C(=O)CCN1C(=O)CN1CCC(C(F)(F)F)CC1 |
Cc1ccc(CNC(=O)C2(CN)CC3CCC2C3)cc1C |
COC1(CC(=O)NC2CCOC3(CCSCC3)C2)CC1 |
CC(NC(=O)c1nncs1)c1ccccc1N(C)C |
CCC(CN)NC(=O)c1ccc(C)c(S(C)(=O)=O)c1 |
Subsets and Splits