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smiles
stringlengths 19
57
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O=C1CCC(NC(=O)NC2CCC(CCO)CC2)C2(CCC2)N1 |
CC12CCC(C(=O)NCC3CCN(C(=O)CO)C3)(CC1)C2 |
O=C(NCC12CCC1CNC2)c1cnn(CC(F)(F)F)n1 |
CC(C)OCC(=O)N1CC2CC2(NC(=O)C(C)CF)C1 |
CCOC(=O)c1ccc(CNC(=O)CC2(C)CCN2)cc1 |
CC(=O)NCCC(C)(C)CNC(=O)c1cc(F)n(C)n1 |
CCc1cc(C(=O)N2CCCN(C(=O)CO)CC2)c(C)o1 |
CCC(C)C(NC(=O)c1ccccc1)C(=O)NC1CC(CO)C1 |
CN1CCCC1CC(=O)N1CC(NC(=O)COC2CC2)C1 |
CN(C(=O)Nc1cn(C)[nH]c1=O)C1CCC(C)(C)CC1 |
CN1CCCN(C(=O)C2NCCc3cc(F)ccc32)CC1 |
NC(=O)C1CCC(C(=O)N2CC(NC(=O)C3CSC3)C2)C1 |
CC(=O)N(C)C1CN(C(=O)C2CCCC(C(F)(F)F)C2)C1 |
CCCc1ccc(CNC2CCN(c3nccn3C)C2)s1 |
CS(=O)(=NC(=O)C(N)c1cccc(O)c1)C12CC(C1)C2 |
CC1CC(C(=O)NCC(C)(C)NC(=O)c2sccc2F)C1 |
CN(CCCC(=O)O)C(=O)C(N)C1(C(F)(F)F)CC1 |
O=C(c1cccnn1)N1CCC2C(CC1)C2c1nn[nH]n1 |
CCN(C(=O)CC(F)F)C1CCN(C(=O)CC#N)C1 |
CCC(=O)N1CCC2CCCC(C1)N2C(=O)CC[S+](C)[O-] |
CC(CN(C)C)NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O |
NC(C(=O)NCc1noc2c1CCCC2)C1CCCCC1 |
Cc1c(NC(=O)C2(CN)CCOCC2)cnn1CCO |
CC(C)(O)CC(=O)NC12CC(NC(=O)CC(F)(F)F)(C1)C2 |
O=C(CC1(CO)CCOCC1)N1CCCC12CCOCC2 |
COC1CC2(C1)CC(N)(C(=O)NCC1CC1C1CCC1)C2 |
CCc1cccc(CC(=O)NCc2nc(C3CC3)nn2C)c1 |
CC(C)C(Cc1nccn1C)NC(=O)C1CCC(=O)O1 |
O=C(NC1COC2C(NC(=O)C3CC3F)COC12)C1CC1 |
CCc1nn(C)cc1NCC(=O)Nc1cc2c(cc1Cl)OCO2 |
C=C(F)CNC(=O)N(C)Cc1nc(=O)c2ccccc2[nH]1 |
CSCCC(=O)N1CCN(C(=O)C2=C[S+]([O-])CCC2)CC1 |
CCc1occc1C(=O)N1CCC(NC(=O)C2CCC2)C1 |
Cc1nc(NCC2(O)CC3CC2C3)cc(C(F)(F)F)n1 |
CC(=O)NCCN(C(=O)CCCN(C)C(C)=O)C1CCSCC1 |
CC(NC(=O)C1(N)CC1C(C)C)c1cccc(Br)c1 |
COC(=O)c1cc(NC(=O)N2CC(C)C2C)c(OC)c(OC)c1 |
CN(C(=O)COC(=O)c1ccnc2cc(Cl)ccc12)C1CC1 |
Cc1cn2c(CNC(=O)CC3CC(F)CN3)c(C)nc2s1 |
CCOC(C)c1noc(CN2CCC3(COC(=O)N3)C2)n1 |
Cc1nocc1C(=O)NC(Cc1ccnn1C)C(=O)O |
CC(C(=O)N(C)CCNC(=O)c1ccsn1)C(F)F |
CCC(=O)N1CCCC(C(=O)NCC2CC3CCC(C2)S3)C1 |
CSC1(C(=O)Nc2cnc3[nH]nc(C)c3c2)CNC1 |
CC(CNC(=O)C1CCC1(C)C)NC(=O)c1cnn(C)n1 |
CCCC(=O)N1CCCC(NC(=O)c2ccccc2C)C1 |
CN(C(=O)c1ccc(CN)nc1C1CC1)C1CC(CO)C1 |
CCn1nc(C(=O)N(C)CCCN(C)C)c2c1CCOC2 |
COC(=O)c1cn(CC2CCCN2CCC(C)(C)C)nn1 |
O=C(NCc1ccc(CO)cc1F)C(F)(F)c1nccs1 |
COC(=O)c1cc(F)cc(CN(C)CC2(O)CNC2)c1 |
O=C1CCCN1CCCN1CCCC2(C1)C(O)CC2O |
CNC(=O)C(C)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1 |
CC(F)CC(=O)N1CCCC(c2cn(C3CCC3)nn2)C1 |
CCC(=O)c1cc(NC(=O)NC(C)C(N)=O)ccc1F |
CCn1cc(C(C)NC(=O)N(C)Cc2nc[nH]n2)cn1 |
CC(=O)Nc1cnc(C)c(C(=O)NS(=O)(=O)CC(F)F)c1 |
Cc1c(Cl)cccc1C(=O)N1CC2OCCC2(C(=O)O)C1 |
Cc1csc(=O)n1CC(=O)NCC(C)(C)NC(=O)C(F)F |
CC=Cc1cn(C2CCN(C(=O)C(F)F)CC2O)nn1 |
COC(=O)CN(CC1CC1)c1ccc2cc(F)ccc2n1 |
CC1CN(C(=O)C2CC(N)C(O)C2)CC1C(F)(F)F |
COC(=O)N(C)CC(=O)N1CCC(CNC(=O)C2CC2)C1 |
CC(F)CC(=O)N1CCC(CNC(=O)C2CCSCC2)C1 |
Cc1cc(NC(=O)C2(N)CCSCC2)cc2ccoc12 |
CCC(O)C(=O)NC1CN(C(=O)C2(O)COC2)CC12CC2 |
Cc1cccc2c1C(Nc1cc(C(=O)O)ncn1)CCC2 |
NC1(C(O)C(=O)NC2CCN(C3CCCC3)CC2)CC1 |
CCC(=O)NCC1CN(C(=O)c2cc(C)no2)CC12CC2 |
CCCSc1ccc(C(=O)NCC2CNCCO2)cc1 |
O=C(c1nc2n(c1Br)CCC2)N1CC(C(O)CO)C1 |
COC(=O)C1(NC(=O)C2CCC3(CCC3)NC2)CC(O)C1 |
Cc1cc(C)c(S(=O)(=O)Nc2cccnn2)c(C)c1F |
COc1cccnc1NC(=O)N1CCCC(C)(CCO)C1 |
O=C(CC1CC2CNC1C2)Nc1cnc2ccc(Br)cn12 |
CC(C)Nc1ccc(C(=O)NC(C)C(O)c2ccccc2)cn1 |
CC(C)CNC(=O)c1ccccc1NC(=O)C1CNCC(C)C1 |
Cc1ccc(C(=O)NC2CC2NC(=O)C(C)CC2CC2)o1 |
Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C(=O)O |
CCOCC(=O)N1CCC(NC(=O)c2ccns2)CC1C |
CC(CCNC(=O)c1csc(Br)c1)NC(=O)CO |
COC1(CNCc2sc(Br)nc2C)CCSC1 |
NC(=O)C(c1ccccc1)N1CCn2ncc(O)c2C1 |
O=C(NC1COCC1NC(=O)C(O)CF)c1ccccc1 |
CC(CC(=O)N1CCC(C)(NC(=O)CCF)C1)C1CC1 |
N#Cc1cc(F)c(N2CC(CO)OC(CO)C2)cc1Br |
Cc1cccc(C(=O)N2CCC3(CC2)CC(O)CO3)c1Cl |
COC(C)C(=O)NC(C)CN(C)C(=O)c1csc(Cl)n1 |
O=C1COCc2ccc(-c3cc(F)c(F)cc3CO)cc21 |
CCC(=O)NC1CC1NC(=O)c1cc(C)nc2ncnn12 |
CC(=O)CCn1cc(CCN2CCC(C)(C)CC2)nn1 |
CCC1CCC(NC(=O)C2COC(=O)O2)(C(=O)O)CC1 |
Cc1ccc(-c2nc(C3CCCN3S(C)(=O)=O)no2)c(C)c1 |
CC1CN(C(=O)c2ncc(Cl)cc2F)CCCO1 |
CC(C)(C(=O)N1CCN(c2ncc[nH]2)CC1)C1CCCCC1 |
CC(C)OC(=O)CN(C)C(=O)CCc1cncc(F)c1 |
CN(CCNC(=O)C1C2COCC21)C(=O)C1(C)CCCO1 |
CCC(=O)NCC1(NC(=O)CC2(C)CC2(F)F)CCOC1 |
COCC(=O)N(C)CC(C)NC(=O)C1=CS(=O)(=O)CCC1 |
O=C(COc1ccccc1O)N(CCO)c1nccs1 |
Subsets and Splits