smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CCC1=NN(C(=C1)CC2C(CCCN2)C(F)(F)F)C | C1(C(Cc2cc(CC)nn2C)NCCC1)C(F)(F)F |
CC1=CC=C(C=C1)CN(CCC(=O)O)CC(=O)C | CC(=O)CN(CCC(=O)O)Cc1ccc(C)cc1 |
CC1=C(C(=CC=C1)C(=O)N(CC(=O)N)C(C)C)O | Cc1cccc(C(=O)N(CC(N)=O)C(C)C)c1O |
CCC1CCC(CC1)C(C2=C(C=NN2CCOC)Br)N | CCC1CCC(C(N)c2c(Br)cnn2CCOC)CC1 |
CC(C)CCC(C1=CC2=C(C=C1)NC(=O)CC2)Cl | CC(C)CCC(Cl)c1ccc2c(c1)CCC(=O)N2 |
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CNC(=O)C=C2)Br | Cc1ccc(NS(=O)(=O)c2ccc(=O)[nH]c2)c(Br)c1 |
CCOC(=O)C(COC1=CC=CC=C1CO)(C2CC2)NC | c1ccc(c(OCC(NC)(C2CC2)C(=O)OCC)c1)CO |
CN1C=CN=C(C1=O)NC(CN)C2CCCCC2 | C1(C(CN)Nc2nccn(c2=O)C)CCCCC1 |
CCC(CCN)N1CCCC(CC1)(C)C | CCC(CCN)N1CCCC(C)(C)CC1 |
C1=CC(=CC(=C1)O)CNC(=O)C2=CC(=C(S2)C(=O)O)Br | O=C(NCc1cccc(O)c1)c1cc(Br)c(C(=O)O)s1 |
CN1C(=CC=N1)C(=O)NC2=CC(=CC=C2)N(C)C | CN(C)c1cccc(NC(=O)c2ccnn2C)c1 |
COC1=NC=C(C=C1)CNC(=O)NC2CCSC3=C2C=C(C=C3)F | COc1ccc(CNC(=O)NC2CCSc3ccc(F)cc32)cn1 |
C1=NN(N=C1NC(=O)CCCCl)CC(=O)O | N(C(CCCCl)=O)c1nn(CC(=O)O)nc1 |
CC1=CC(=C(C=C1)C2=NN3C(NC3=N2)C4=CN=CS4)C | Cc1ccc(-c2nc3n(n2)C(c2cncs2)N3)c(C)c1 |
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)C(CO)C(F)(F)F | O=C(c1ccccc1)c1ccc(NC(=O)C(CO)C(F)(F)F)cc1 |
CC(C(=O)NC1=NC=NN1)OC2=CC=CC=C2Cl | CC(Oc1ccccc1Cl)C(=O)Nc1ncn[nH]1 |
COC(=O)CNC1=CC=C(C=C1)F.COC(=O)C1=C(C=CC(=C1)Cl)Cl | COC(=O)CNc1ccc(F)cc1.COC(=O)c1cc(Cl)ccc1Cl |
CCCN(CCC)CC1=CC=CC=C1C2=NC(=CS2)CCN | CCCN(CCC)Cc1ccccc1-c1nc(CCN)cs1 |
C1CC1N2C(=NN=N2)SCC(=O)NCC(=O)NC3=CC=C(C=C3)Cl | O=C(CSc1nnnn1C1CC1)NCC(=O)Nc1ccc(Cl)cc1 |
C1=C(NN=C1)CNC2=C(C=C(C=N2)N)Cl | Nc1cnc(NCc2ccn[nH]2)c(Cl)c1 |
CC1=CC(=C(O1)C)C(C)NCCOCC(F)(F)F | Cc1cc(C(C)NCCOCC(F)(F)F)c(C)o1 |
CNCCC1=NOC(=N1)C2=COC3=CC=CC=C32 | CNCCc1noc(-c2coc3ccccc23)n1 |
C1COC(O1)CC(CC2=CC(=C(C=C2)F)Br)N | NC(Cc1ccc(F)c(Br)c1)CC1OCCO1 |
CN(CC1=CC=C(C=C1)Br)C2=NC=CN=C2C#N | CN(Cc1ccc(Br)cc1)c1nccnc1C#N |
CCC1=CC2=C(NCC23CN(C3)C(=O)C)N=C1 | CCc1cnc2c(c1)C1(CN2)CN(C(C)=O)C1 |
CC1=C(C=C(C=N1)Cl)NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C | Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 |
C1CCN(C(C1)C(=O)O)CC2=C(C=CC=C2Cl)F | O=C(O)C1CCCCN1Cc1c(F)cccc1Cl |
CC1C(=O)NC2(CCCC2)C(=O)N1CC3CCC=CC3 | CC1C(=O)NC2(CCCC2)C(=O)N1CC1CC=CCC1 |
COC1=CC=C(C=C1)OCCC(CO)(CO)C2CCCC2 | C(C(CCOc1ccc(OC)cc1)(C1CCCC1)CO)O |
CC1CCCCC1N(C)C2=C(C=CC=C2N)C(=O)O | CC1CCCCC1N(C)c1c(N)cccc1C(=O)O |
CCS(=O)(=O)C1CSCCN1C(=O)C2=CC(=CC(=C2)Br)Cl | CCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)cc(Br)c1 |
CC1(CCSCC1NCC(=O)N(C)C)C | CN(C)C(=O)CNC1CSCCC1(C)C |
CC(C)C1=NN=C(S1)NC(=O)C2=CN(N=N2)CC3=CC=CC=C3 | CC(C)c1nnc(NC(=O)c2cn(Cc3ccccc3)nn2)s1 |
C1CC2C(C1)C2C(=O)NCC3=CC=CC=C3N | Nc1ccccc1CNC(=O)C1C2CCCC21 |
CC1C(CCO1)C(CC2=CC=C(S2)Br)NC | CNC(Cc1ccc(Br)s1)C1CCOC1C |
CC1=NOC(=N1)CCNC2=CC=C(C=C2)N | Cc1noc(CCNc2ccc(N)cc2)n1 |
CC(C)CCC(=O)NC1=CC=C(C=C1)N2C=NN=N2 | c1(ccc(NC(CCC(C)C)=O)cc1)-n1cnnn1 |
CC1=CSC(=C1)C=CC(=O)NC2C3CCN(C2CC4=CN=CC=C4)CC3 | Cc1csc(C=CC(=O)NC2C3CCN(CC3)C2Cc2cccnc2)c1 |
CC1=C(C=CO1)C2=NN=C(O2)SCC(=O)NC(=O)NCCC(C)C | O=C(NCCC(C)C)NC(=O)CSc1oc(nn1)-c1ccoc1C |
CC(=O)OC1CC(N(C1)C(=O)OC(C)(C)C)COC2=CC=CC=C2 | C(OC(C)(C)C)(=O)N1CC(CC1COc1ccccc1)OC(=O)C |
CCOC(=O)C1=CSC(=N1)NCCC(=O)N2CCCC2 | CCOC(=O)c1csc(NCCC(=O)N2CCCC2)n1 |
CCOC1=CC=CC=C1NC(=O)CCC2=CSC=N2 | CCOc1ccccc1NC(=O)CCc1cscn1 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NS(=O)(=O)C2=CC=C(C=C2)C=C | C=Cc1ccc(S(=O)(=O)NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1 |
CC1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)N3CCCCS3(=O)=O)Cl)C | Cc1cc(C)cc(NC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)c1 |
CC(CN1C=NN=C1C2=CC(=CC=C2)N3CC(=CC=C3)C4=CC=NC=C4)O | CC(O)Cn1cnnc1-c1cccc(N2C=CC=C(c3ccncc3)C2)c1 |
COCCN1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N | COCCn1c2cc(N)ccc2c2ccc(N)cc21 |
C1=CC(=C(N=C1CC#N)OC(F)(F)F)C#N | N#CCc1ccc(C#N)c(OC(F)(F)F)n1 |
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCCC(C3)C(=O)N | C(C1CCCN(C1)C(=O)c1cc(ccc1)S(N1CCCCCC1)(=O)=O)(N)=O |
CCC1=NN(C(=C1Cl)CN2C=CC3=C2C=C(C=C3)CN)C | CCc1nn(C)c(Cn2ccc3ccc(CN)cc32)c1Cl |
C1=CC=C(C(=C1)OCC(C2=CC=C(C=C2)F)C(=O)O)F | O=C(O)C(COc1ccccc1F)c1ccc(F)cc1 |
CC1CCCN(C1)C(=O)C2=CN=C(N=C2)NCC3=CC4=C(C=C3)OCO4 | CC1CCCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2)C1 |
C1CN(CCC1NC2=NC=C(C=N2)F)C(=O)C3=COC=C3 | C1(Nc2ncc(F)cn2)CCN(C(c2ccoc2)=O)CC1 |
CCC1=NC2=C(C(=N1)[NH2+]CCOC)OC3=CC=CC=C32 | CCc1nc([NH2+]CCOC)c2oc3ccccc3c2n1 |
CC(=O)NC1=CC=C(C=C1)NC(=O)CCN2C(=O)C3=CC=CC=C3S2(=O)=O | C(Nc1ccc(cc1)NC(CCN1S(=O)(=O)c2c(cccc2)C1=O)=O)(C)=O |
C1CCOC(C1)N2C=NC3=C2C=C(C(=C3)CN)F | NCc1cc2ncn(C3CCCCO3)c2cc1F |
CC1=CC(=O)N(C(=O)N1C(F)F)C2=C(C=C(C(=C2)C(=O)[O-])Cl)F | Cc1cc(=O)n(-c2cc(C(=O)[O-])c(Cl)cc2F)c(=O)n1C(F)F |
CCCCN1CC(=CC)C2C1C(C3C(C2)OC(O3)(C)C)O | CC=C1CN(CCCC)C2C1CC1OC(C)(C)OC1C2O |
C1=CC(=C2C(=C1)C(=O)NC2=O)C3=CC=NC=C3 | O=C1NC(=O)c2c1cccc2-c1ccncc1 |
C1CC2C(C1)OCCN2C(=O)C3=CN(N=N3)C4=CC=CC=C4Cl | O=C(c1cn(-c2ccccc2Cl)nn1)N1CCOC2CCCC21 |
CCC1=CN=C(S1)C(C)NC(=O)CC2(CCC2)N | CCc1cnc(C(C)NC(=O)CC2(N)CCC2)s1 |
COC1=C(C=CC(=C1)Cl)CN2CC3=CC=CC=C3N=C2N.Cl | COc1cc(Cl)ccc1CN1Cc2ccccc2N=C1N.Cl |
CC1=CC(=C(C=C1O)C)NS(=O)(=O)C2=CN=CC=C2 | Cc1cc(NS(=O)(=O)c2cccnc2)c(C)cc1O |
CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(O2)CNC | S(=O)(N(Cc1ccccc1)CC)(=O)c1ccc(CNC)o1 |
CCC1(CC2CCC1N2C3CCOCC3)C(=O)NCC4=CC=CC=N4 | CCC1(C(=O)NCc2ccccn2)CC2CCC1N2C1CCOCC1 |
CC1C(C(=O)N(C1=O)C2(CCCCC2)CN)C | CC1C(=O)N(C2(CN)CCCCC2)C(=O)C1C |
C1CCNC(=O)C(C1)N(CC2CCC2)S(=O)(=O)C3=CC=C(C=C3)Cl | O=S(c1ccc(cc1)Cl)(=O)N(CC1CCC1)C1CCCCNC1=O |
CC1=CC=CC2=NC(=CN12)CNC(=O)N(CCO)C3CC3 | Cc1cccc2nc(CNC(=O)N(CCO)C3CC3)cn12 |
CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)NC3=NN=C(S3)C4CC4 | COc1ccc(-n2c(C)cc(C(=O)Nc3nnc(C4CC4)s3)c2C)cc1 |
CCOC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3N2)OC | c1cc2[nH]c(nc2cc1)CNC(c1ccc(OCC)c(OC)c1)=O |
CC1CN(CC(O1)CN)C(=O)NC2=CC=C(C=C2)OC | COc1ccc(NC(=O)N2CC(C)OC(CN)C2)cc1 |
C1CC2=C(C3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)NC1 | C1c2c(C(N1C1CCC(NC1=O)=O)=O)ccc1CCCNc12 |
CNC1=C(C=CC=C1F)C(=O)NC2=CC(=C(C=C2)F)C#N | CNc1c(F)cccc1C(=O)Nc1ccc(F)c(C#N)c1 |
CCCN(C1CCNCC1)C(=O)C(C)OC2=CN=CC=C2.Cl.Cl | c1ccncc1OC(C)C(=O)N(CCC)C1CCNCC1.Cl.Cl |
CC(C)CCN1C=CC2=CN=C(N(C2=C1N)C3=C(C=C(C=C3)C4=CN(N=C4)C)OC)N | COc1cc(-c2cnn(C)c2)ccc1N1C(N)=NC=C2C=CN(CCC(C)C)C(N)=C21 |
COC1=C(C=C(C=C1)C(=O)NCC2=CC3=C(C=C2)OCO3)OC | C(c1ccc2c(c1)OCO2)NC(=O)c1cc(c(OC)cc1)OC |
CC1=NC(=C(C=C1)OC)NC(=O)N2CCCC(CC2)S(=O)(=O)C | COc1ccc(C)nc1NC(=O)N1CCCC(S(C)(=O)=O)CC1 |
CN(CC1=CSC(=C1)Br)C2=CC=C(C=C2)C(=S)N | CN(Cc1csc(Br)c1)c1ccc(C(N)=S)cc1 |
CC1(CN(CCN1CC2=CC=CC=C2)C3=NCCN3C)C | CN1CCN=C1N1CCN(Cc2ccccc2)C(C)(C)C1 |
COC1=CC=CC(=C1)NC(=O)COC(=O)CC2=CC3=C(CCCC3)C=C2 | C(=O)(OCC(=O)Nc1cc(OC)ccc1)Cc1ccc2CCCCc2c1 |
CC1=C(C2=C(C=C1)NC(=N2)CCC(=O)N3CC4CCN(C4C3)C)C | Cc1ccc2[nH]c(CCC(=O)N3CC4CCN(C)C4C3)nc2c1C |
C1CC(CCC1CC(=O)N2CCC(C2)(C(=O)O)F)C(F)(F)F | C1(CCC(CC(=O)N2CCC(F)(C(=O)O)C2)CC1)C(F)(F)F |
CCC(CC)C(C)N1CC(OC(C1)C)C | CCC(CC)C(C)N1CC(C)OC(C)C1 |
CC1=CC(=CC(=C1OCC(=O)O)C)C(=O)NCC(C)(C2=CC=CO2)O | Cc1cc(C(=O)NCC(C)(O)c2ccco2)cc(C)c1OCC(=O)O |
C1CC(CCC1CSC2=CC=CC(=C2)C(F)(F)F)OC(=O)N | NC(=O)OC1CCC(CSc2cccc(C(F)(F)F)c2)CC1 |
CC1=C(C(=NC=C1N)N2CCN(CC2)C(=O)OC(C)(C)C)Br | Cc1c(N)cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1Br |
CCNC1=CN=CC(=N1)N2C=C(C=N2)C | CCNc1cncc(-n2cc(C)cn2)n1 |
CCN1CCN(CC1)C2=NC=NC3=C2OC4=C3C=C5CCCCC5=N4 | CCN1CCN(c2ncnc3c2oc2nc4c(cc23)CCCC4)CC1 |
C1CCCN(CC1)CCNC2=NN=C(C=C2)S(=O)(=O)C3=CC=CC=C3 | O=S(=O)(c1ccccc1)c1ccc(NCCN2CCCCCC2)nn1 |
CC(CCN(C)C)NC1=C(C(=NS1)N)C2=CC=NC=C2 | CC(CCN(C)C)Nc1snc(N)c1-c1ccncc1 |
CCOC1=CC=C(C=C1)N2C(CNCC2(C)C)C | C1NCC(N(C1C)c1ccc(cc1)OCC)(C)C |
CC(C)CC1CCCC(C1)(C2=CC=C(C=C2)OC)O | C1(CC(O)(c2ccc(cc2)OC)CCC1)CC(C)C |
C1=CC=C(C=C1)C(CC2=NC=NN2)(C(C(=O)N)(F)F)O | NC(=O)C(F)(F)C(O)(Cc1ncn[nH]1)c1ccccc1 |
CCN(CC)C1CN(CC1O)C(=O)OC(C)(C)C | O(C(C)(C)C)C(N1CC(C(C1)N(CC)CC)O)=O |
CCCCC1=C(C2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)C)C(=O)O | c1cc2n(S(=O)(c3ccc(C)cc3)=O)c(CCCC)c(c2cc1)C(O)=O |
CC=C1C=CC(=CC1=CC)CNCC2=CC=C(C=C2)N | CC=c1ccc(CNCc2ccc(N)cc2)cc1=CC |
COC1=CC2=C(C=C1)OCCC2NC3=CN=CC=C3 | COc1ccc2c(c1)C(Nc1cccnc1)CCO2 |
CN1C(=CN=C1CNCC2CCCCC2)Cl | Cn1c(Cl)cnc1CNCC1CCCCC1 |
CC1=NN=C(C=C1)C2=CC=C(C=C2)CC3CO3 | Cc1ccc(-c2ccc(CC3CO3)cc2)nn1 |
COC1=CC=C(C=C1)S(=O)(=O)C2C3C=CC(C2C(=O)O)O3 | COc1ccc(S(=O)(=O)C2C3C=CC(O3)C2C(=O)O)cc1 |
CCCC(C(=O)N1CCCCC1)N(C)C(=O)OC(CC(C)C)C(=O)O | CCCC(C(=O)N1CCCCC1)N(C)C(=O)OC(CC(C)C)C(=O)O |
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