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smiles
stringlengths 19
57
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CC(CCS(C)(=O)=O)NS(=O)(=O)c1ccnc(N)c1 |
CS(=O)(=O)C1CCCCCN(C(=O)NCCc2cnccn2)C1 |
COCC(=O)NC1CN(C(=O)C(C)C(F)F)CC12CC2 |
Cc1cc2c(N3CCN(CC4CNC(C)C4)CC3)ncnc2s1 |
CCN(C(=O)Nc1ccnnc1)C(C)Cc1ccc(OC)cc1 |
CCn1nc(C)cc1C(=O)NC1CC(N2CCOCC2)C1(C)C |
COCC1(C(=O)NCC2(N)CCC2)CCCNS1(=O)=O |
NC(=O)N1CCC(C(=O)NC2CC(Oc3ccccc3)C2)CC1 |
CC1(O)CCN(c2ccc(C#N)cc2CS(N)(=O)=O)CC1 |
O=C(O)c1ccc2c(n1)CN(C(=O)CCCC1CCC1)C2 |
CCC(=O)NC(C)C(C)NC(=O)c1ccc(C)c(CO)c1 |
CCn1c(CNC(=O)Cc2ccncc2C)cnc1C |
CCCCC(O)C(=O)N1CCC(CC)(C(=O)O)CC1 |
O=C(O)c1occc1CNC(=O)C1CCCc2[nH]ncc21 |
CN(C)S(=O)(=O)N(C)CC(=O)N1CCCC(O)(CCN)C1 |
CCCOc1ccc(Nc2nc(N)nc(Cl)n2)c(C)c1 |
Cc1nc(C(=O)N2CCC(C(F)F)C2)c(Br)s1 |
CCC(=O)NC1(C)CCN(C(=O)c2onc(C)c2C)CC1 |
CSCC1(C(=O)N2CCCCC3(CCNC3)C2)CCC1 |
CN(Cc1nncs1)C(=O)Cc1ccc2c(c1)CCCC2 |
CCC(CC)CCOC(=O)c1cnn2c1OCC(C)C2 |
COCC(C)N(C)C(=O)C1CCCN1C(=O)CC(C)(C)C |
CC(=O)N1CCN(C(=O)C23CC(CO2)C3(C)C)CC1C |
CCC1(NC(=O)Nc2nonc2-c2cccs2)CC1 |
Cc1cccc(Cl)c1S(=O)(=O)Nc1ccnnc1 |
CN(C(=O)Nc1cc(Cl)nn(C)c1=O)C1(CCO)CCC1 |
CCn1nc(C)cc1S(=O)(=O)NC(C)CC1CCC1 |
Cc1cccc(C)c1C(=O)N1CC2CCCC1(CO)C2 |
COCC12CCC(NC(=O)c3scnc3Br)(CO1)C2 |
CC1(C)C(O)C2CCN(C(=O)NC3CC(S(C)(=O)=O)C3)C21 |
CCC(=O)NC1CC2(C1)CN(C(=O)c1[nH]c(=O)[nH]c1C)C2 |
CC(CC(F)F)C(=O)NC1(c2nn[nH]n2)CCSCC1 |
CC(O)CN(C(=O)Nc1ncc(S(C)(=O)=O)cn1)C(C)C |
Cn1cc(NC(=O)c2ccc3c(c2)COC3(C)C)c(F)n1 |
CCOC(=O)C1(F)CN(C(=O)c2sc(Cl)cc2Cl)C1 |
NC1(CCO)CN(C(=O)c2ccc(-c3ccsc3)cc2)C1 |
CCN(CC)CCNC(=O)Nc1c(C)cnc(C)c1C |
CC(C)NCC1CCN(C(=O)c2ccc3c[nH]nc3c2)CC1 |
CC(Nc1ccccc1)C(=O)N1CCC(N)C(C)(C)C1 |
N#Cc1coc(NC(=O)N2CCc3cc(Br)ccc32)n1 |
CC(CF)C(=O)N1CCC2(C1)CN(C(=O)C1CCCC1)C2 |
Cc1cc(NC(=O)CCC2CC(N)C2(C)C)n(C(C)C)n1 |
O=C(CC1CC1)N1CCC2CCN(C(=O)C(F)F)CC2C1 |
COc1nn(C)cc1CN1CCCc2c(C)cccc21 |
COC(=O)C1(NC(=O)C(O)CC(=O)O)CC2CCC1C2 |
Cc1nc(C(=O)NCC2CN(C(=O)CCF)CCO2)co1 |
CCS(=O)(=O)CC(=O)NC1CCN(C(=O)C2CC2C)C1 |
N#CC1(c2ccccn2)CN(C(=O)c2ccc(F)cn2)C1 |
CC(C)c1c[nH]nc1NC(=O)Nc1c(C#N)ncn1C |
CC(C)CCN(C(=O)Nc1ccnn(C)c1=O)C1CC1 |
CC(F)(F)C(N)C(=O)NS(=O)(=O)c1c(F)cccc1F |
Cc1cccc(C)c1NC(=O)NCc1ccc[nH]c1=O |
CC1CCC1C(=O)N1CCC1CNC(=O)c1ccsc1 |
O=C(O)c1ccc(S(=O)(=O)NC2COC3COCC23)s1 |
CC1CC(NC(=O)NCc2cc3cnccc3[nH]2)C(=O)O1 |
CC(C)(C)C(O)CNC(=O)NCc1cnoc1C1CC1 |
CC(NC(=O)CN(C)Cc1ccc(Cl)s1)c1c[nH]cn1 |
Cc1nn(CCO)cc1C(=O)N1CCCC(CC2CC2)C1 |
CC1CCC1C(=O)N(C)CCNC(=O)C1(F)CC1C |
CN(CCN1CCOCC1)C(=O)C(N)C1(O)CCC1 |
O=C(NC1CN(C(=O)C2=C[S+]([O-])CCC2)C1)c1cc[nH]n1 |
CC1(C(=O)NCC2COCCN2C(=O)C2CC2(F)F)CC1 |
O=C(NCC1(C2(O)CCC2)CC1)Nc1cc(=O)cc[nH]1 |
CCN1CCCC1C(=O)NCC1(NC(=O)CC#N)CC1 |
CN(CC(C)(F)F)C(=O)C1CNCCC12CCOCC2 |
O=C(NCc1cn(C2COC2)nn1)NC1CCCC(F)(F)C1 |
Cc1ccc2c(c1)C(C(=O)N1CCCC(O)(C(F)(F)F)C1)C2 |
CC(CF)C(=O)N1CC(O)C(CNC(=O)C2(C)CCC2)C1 |
Cc1ccc(CC2(C(=O)NC3CC3N)CCCCC2)cc1 |
CN(CC1(NC(=O)CO)CC1)C(=O)Cc1cnns1 |
CC(CC1CCC1)C(=O)N1CCC2(CCC(=O)NC2)C1 |
CC(C)(F)C(=O)N1CC2C(C1)C2NC(=O)C1CSCCS1 |
CCOC1CC(S(=O)(=O)NCC2CCC(F)(F)C(=O)N2)C1 |
O=C(NC1CC1NC(=O)C1CC1F)c1cc2n(c1)CCC2 |
O=C(Nc1nccc(Br)n1)C1CCC2(CCCO2)CC1 |
Cc1nc(C(=O)N(C)CC(C)NC(=O)CO)cn1C(F)F |
NC1CC2CC(NC(=O)C3(C(F)(F)F)CC4CC4C3)C1C2 |
CC(C)(O)C1CCCN1C(=O)CC1(N)CCCS(=O)(=O)C1 |
NCCn1cc(NC(=O)c2ccncc2Br)cn1 |
Cc1nc(CC(=O)N2CCC3(CC2)COC(C)CN3)cs1 |
CN(C(=O)CSc1ccccn1)c1nn(C)cc1Cl |
Cn1nc(CC(=O)NC2(c3cccc(F)c3)CC2)cc1Cl |
CC(C)(C)CC1COCCN1CC(=O)Cc1ccsc1 |
CN(CC1COC(=O)O1)C(=O)Nc1cnnc(Br)c1 |
CN(Cc1ccc[nH]1)S(=O)(=O)c1ccsc1Cl |
O=C(C1CSC1)N1CC(CNC(=O)C2(CF)CC2(F)F)C1 |
Cc1nc(-n2cccc2)sc1C(=O)NCC1(O)CCOC1 |
O=C(O)c1ccc(CNCc2ccc(Cl)cn2)nc1 |
CCC(COC)NC(=O)NC12CCC(CO)(CC1)C2 |
COC1CCC(C)(C(=O)NCc2cc(C#N)ccc2F)CC1 |
COc1cccnc1C(=O)NC(C)c1cccc(C)c1 |
CN(C)C(=O)C1CCN(C(=O)c2cc(C(N)=O)co2)C1 |
COC1(CN2CCOCC23CNCCOC3)CCNCC1 |
CCCN1CC(NC(=O)CC2CC3(CCNC3)C2)CC1=O |
O=C(OC1CCCC1n1cccn1)C1CC2CC1CO2 |
CC(C)(C)c1ocnc1C(=O)N1CCC(F)(CN)CC1 |
Cc1c(S(=O)(=O)N(C)C)cc(Br)c2c1CCC2 |
CC(C#N)C(=O)N1CCC(NC(=O)CCCS(C)(=O)=O)C1 |
COC(=O)C1CCOC1C1CCN(C(=O)c2ncccn2)CC1 |
CC(C)(CC(N)=O)NC(=O)C1CC(=O)N(C2CNC2)C1 |
Subsets and Splits