smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CCC1=NC=CN1CC2=COC(=N2)C3=CC=C(C=C3)Br | CCc1nccn1Cc1coc(-c2ccc(Br)cc2)n1 |
CC1CCCC(C1)NC2=C(C=CC=N2)OC(C)C | CC1CCCC(Nc2ncccc2OC(C)C)C1 |
C1COC2=C(O1)C=CC3=NC=CC(=C32)N | Nc1ccnc2ccc3c(c12)OCCO3 |
CC(=O)NCC1=NC=CC(=C1)C2CCCN2 | CC(=O)NCc1cc(C2CCCN2)ccn1 |
CC(C)C1=CC=C2C(=CC=C2S(=O)(=O)O)C=C1 | CC(C)c1ccc2ccc(S(=O)(=O)O)c-2cc1 |
COC1=CC=CC=C1N=C2NC(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)S2 | O(C)c1c(OC)c(OC)cc(c1)C=C1C(NC(S1)=Nc1ccccc1OC)=O |
C1=CN=CC(=C1C2=NC(=CS2)C=O)F | O=Cc1csc(-c2ccncc2F)n1 |
CC(C)C(CO)C1CCCS1 | CC(C)C(CO)C1CCCS1 |
CN1C=CC(=N1)CN2CCNC(C2)C3=CC=CC=C3 | Cn1ccc(CN2CCNC(c3ccccc3)C2)n1 |
CC1=CC=C(C=C1)C2=C(C=NN2)C3NC4=CC=CC=C4C(=O)N3CC#C | C#CCN1C(=O)c2ccccc2NC1c1cn[nH]c1-c1ccc(C)cc1 |
CN(CC(=O)OC)S(=O)(=O)C1=CC=CC=C1CO | COC(=O)CN(C)S(=O)(=O)c1ccccc1CO |
C1CCCN(CC1)C(=O)C2=C(C=CC(=C2F)N)F | Nc1ccc(F)c(C(=O)N2CCCCCC2)c1F |
CC1C2CC(C(C1OCC3=CC=CC=C3)(O2)C)(OC)OC | C1(OCc2ccccc2)C(C)C2OC1(C(C2)(OC)OC)C |
CCCNC1=CC=C(C=C1)S(=O)(=O)NCC2(CC2)C(C)C | CCCNc1ccc(S(=O)(=O)NCC2(C(C)C)CC2)cc1 |
CCOC1=NC2=C(O1)C=CC(=C2)SC | CCOc1nc2cc(SC)ccc2o1 |
CC1=C(C=C(C=C1)F)CCC2CCCNC2 | C(CC1CCCNC1)c1c(ccc(F)c1)C |
CCC(CC)C(C)NC(=O)C1=NC=CC(=C1)NC | c1(nccc(c1)NC)C(=O)NC(C)C(CC)CC |
CC(=O)COC1=CC(=C(C(=C1)F)N2CCN(CC2)C(=O)OC(C)(C)C)F | C1N(CCN(c2c(cc(OCC(C)=O)cc2F)F)C1)C(OC(C)(C)C)=O |
CC1=C(OC(=N1)CNC(=O)C2=CC(=C(C(=C2)OC)Br)OC)C | O=C(c1cc(c(Br)c(OC)c1)OC)NCc1oc(C)c(n1)C |
CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C3=C(N(N=C3)C4=CC=C(C=C4)F)C | Cc1c(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cnn1-c1ccc(F)cc1 |
COC1=C(C=CC=C1C2CCC2C#N)C3=NC4=CC=CC=C4O3 | COc1c(-c2nc3ccccc3o2)cccc1C1CCC1C#N |
CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCCN(CC2)C3=NC=CS3)C | COC(=O)c1c(NC(=O)CN2CCCN(c3nccs3)CC2)sc(C)c1C |
CN(C)C1=CC(=O)N(N=C1)CCNCCC2=CC=CS2 | CN(C)c1cnn(CCNCCc2cccs2)c(=O)c1 |
CC(C(=O)N1CCCC1)NC2CCOC3(C2)CCOC3 | CC(NC1CCOC2(CCOC2)C1)C(=O)N1CCCC1 |
CCCCCCCC(C1=CC=NN1C2=CC=CC=C2)O | CCCCCCCC(O)c1ccnn1-c1ccccc1 |
CC(C)CSC1=NN=C(N1C)CNC(=O)CSC2=CC=CC=N2 | CC(C)CSc1nnc(CNC(=O)CSc2ccccn2)n1C |
CC(C)(C)C1=CC=CC=C1NC(=O)C2=CC(=CC=C2)S(=O)(=O)C | CC(C)(C)c1ccccc1NC(=O)c1cccc(S(C)(=O)=O)c1 |
C1CC2(C1OCC(=O)N)CCN(CC2)C(=O)C3=NC=CC4=CC=CC=C43 | C(=O)(c1nccc2c1cccc2)N1CCC2(CC1)CCC2OCC(N)=O |
CC(CNC1=C(C=CC(=C1)F)N)C2=NC=CS2 | CC(CNc1cc(F)ccc1N)c1nccs1 |
CCCNC1=C(C(=NC=N1)NC2=CC=C(C=C2)Cl)C(C)C | CCCNc1ncnc(Nc2ccc(Cl)cc2)c1C(C)C |
C1=CC(=CC=C1C2=C(C=C(C=C2)C=O)F)Cl | c1c(Cl)ccc(-c2c(cc(cc2)C=O)F)c1 |
CCCOC1=C(C=C(C=C1)C(=O)N2CCNCC2C)OCC.Cl | CCCOc1ccc(C(=O)N2CCNCC2C)cc1OCC.Cl |
CC1=NC(=CN=C1C2=C(C(=CC=C2)Cl)Cl)N3CCC4(CCCC4N)CC3 | Cc1nc(N2CCC3(CCCC3N)CC2)cnc1-c1cccc(Cl)c1Cl |
CCCCN(C1=CC=CC=C1C)C2=CN=CS2 | c1(N(c2cncs2)CCCC)c(C)cccc1 |
CCC1CN(CCS1)C2=NC=C(C=C2C)CC(CC)N | C1N(c2ncc(CC(CC)N)cc2C)CCSC1CC |
C1CC1N2C3=C(C(=CC=C3)F)NC2=S | Fc1cccc2c1[nH]c(=S)n2C1CC1 |
COC1=CC=CC=C1C(CO)COC2=CN=CC=C2 | COc1ccccc1C(CO)COc1cccnc1 |
CC(C)(C)N1C=C(C=N1)C(=O)N2CCCC(C2)C(=O)O | CC(C)(C)n1cc(C(=O)N2CCCC(C(=O)O)C2)cn1 |
CNC(C1=NN=C(C=C1)OC)C2=CC=C(S2)Cl | CNC(c1ccc(OC)nn1)c1ccc(Cl)s1 |
C1=CC(=C(C(=C1)F)C(C2=C(N=CC(=C2)Cl)N)N)F | Nc1ncc(Cl)cc1C(N)c1c(F)cccc1F |
CC1=C(C(=O)N(C(=C1)C2=CC=CC=C2OC)CCCO)CN | c1c(-c2cc(c(CN)c(=O)n2CCCO)C)c(OC)ccc1 |
CCOC1=C(C=CC(=C1)C2CC(=O)N(C2)CC(=O)NC3=NSC(=C3)C)OC | CCOc1cc(C2CC(=O)N(CC(=O)Nc3cc(C)sn3)C2)ccc1OC |
CCNC1=CC(=NC(=N1)C(C)(C)C)OC(C)(C)C | CCNc1cc(OC(C)(C)C)nc(C(C)(C)C)n1 |
CCC1CN(CCN1CCOC)C(=O)CNC(=O)C2=NOC(=C2)C3=CC=CC=C3 | C(C(=O)N1CC(CC)N(CCOC)CC1)NC(c1noc(-c2ccccc2)c1)=O |
CN(C)C1=CC2=CN(C=C2C=C1)C(=O)O | N(C)(c1ccc2c(c1)cn(C(O)=O)c2)C |
CC(C1CN(C2=C1C=C(C=C2)OC)C)NC | CNC(C)C1CN(C)c2ccc(OC)cc21 |
CC1=CC=C(C=C1)CC(CC2=C(C=CS2)Br)CNC3CC3 | Cc1ccc(CC(CNC2CC2)Cc2sccc2Br)cc1 |
CC1=C(N(C=N1)CC(=O)C2=C(C=CC(=C2)Cl)Cl)C | Cc1ncn(CC(=O)c2cc(Cl)ccc2Cl)c1C |
CNCCC(=O)NCC1=CC=CC=C1OCCN(C)C.Cl.Cl | CNCCC(=O)NCc1ccccc1OCCN(C)C.Cl.Cl |
C1CC(=O)N(C1)C2=CC=C(C=C2)CNC(=O)C3=CC=CN3 | O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc[nH]1 |
CC(C)(C)NC1=NC(=NS1)CC2=C(C=C(C=C2)F)Cl | CC(C)(C)Nc1nc(Cc2ccc(F)cc2Cl)ns1 |
CC1=C(C=C(C=C1)C(C)C)OCC(C#N)NC(C)C | C(Oc1cc(C(C)C)ccc1C)C(C#N)NC(C)C |
CC(C)(C)C(CNC(=O)C1=CC(=CO1)C(=O)O)OC | COC(CNC(=O)c1cc(C(=O)O)co1)C(C)(C)C |
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=N3)CCC(=O)[O-] | O=C([O-])CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 |
C1CCC(C1)(C(=O)O)NC2=NC(=NS2)C(F)(F)F | O=C(O)C1(Nc2nc(C(F)(F)F)ns2)CCCC1 |
CC1=CC(=CC=C1)C(=O)NC2=CC3=C(C=C2)OC(=CC3=O)C(=O)OC | c1(c2cc(NC(=O)c3cccc(c3)C)ccc2oc(c1)C(OC)=O)=O |
CCCN(CC(=O)NC1=CC=CC=C1CN)C(C)C | CCCN(CC(=O)Nc1ccccc1CN)C(C)C |
CC1CCCN(C1)C(=O)NCCC(=O)N(C)C | C(CNC(=O)N1CC(C)CCC1)C(N(C)C)=O |
CC(C)(C)NC1=NC(=CC=C1)N(C)CC2=CC=C(C=C2)F | CN(Cc1ccc(F)cc1)c1cccc(NC(C)(C)C)n1 |
CCC=CCCC1C(N(S(=O)(=O)N1C(C)(C)C)C(C)(C)C)C=C | C=CC1C(CCC=CCC)N(C(C)(C)C)S(=O)(=O)N1C(C)(C)C |
B(C)(N1CCC2(CC1)CC(C3=CC=CC=C23)N)O | C1(c2ccccc2C2(C1)CCN(B(C)O)CC2)N |
CC1=NN(C=C1C(=O)NCCC2CCNCC2)C | Cc1nn(C)cc1C(=O)NCCC1CCNCC1 |
CC(C1CC1)N(CC2=CC=C(C=C2)F)C(=O)CN3C(=O)NC(=O)C34CCC5=CC=CC=C45 | C1Cc2ccccc2C21C(=O)NC(N2CC(N(Cc1ccc(F)cc1)C(C1CC1)C)=O)=O |
CCCC(COC)NCC1=CC=CN1C | CCCC(COC)NCc1cccn1C |
CCCC1=C(C(=NN1)C(=O)NC(C)CSCC)N | CCCc1[nH]nc(C(=O)NC(C)CSCC)c1N |
CCC(C)C(C)N1CCC(C1)CNC | CCC(C)C(C)N1CCC(CNC)C1 |
C1CCC2(CC1)CC(CCO2)C(C3=CC=CC(=C3)C#N)O | C1COC2(CC1C(O)c1cc(C#N)ccc1)CCCCC2 |
CC1=C(C(=NN1C)C)C(=O)N(C)CC(=O)N2CCCC(C2)C(=O)O | Cc1nn(C)c(C)c1C(=O)N(C)CC(=O)N1CCCC(C(=O)O)C1 |
C1=CC(=CC=C1C(=O)CN2C=C(C(=O)NC2=O)Br)Br | O=C(Cn1cc(Br)c(=O)[nH]c1=O)c1ccc(Br)cc1 |
CC1=C(C=C(C=C1Br)CC(=O)O)C(F)(F)F | Cc1c(Br)cc(CC(=O)O)cc1C(F)(F)F |
CCNC1=C(C=C(C(=C1)F)C=C)N=N | CCNc1c(N=N)cc(c(F)c1)C=C |
COC1=C(C(=C2C(=C1)OCO2)OC)C3C4COC(C4(CO3)O)C5=CC6=C(C=C5)OCO6 | COc1cc2c(c(OC)c1C1OCC3(O)C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)C(C)N.Cl | CCc1ccccc1NC(=O)CSc1nnc(C(C)N)o1.Cl |
CCNC(CC1=C(C=C(C=C1)Cl)Cl)C2=CC=C(S2)C | CCNC(Cc1ccc(Cl)cc1Cl)c1ccc(C)s1 |
CC(C)(C)OC(=O)N1CCCC1C2=CCCC=C2 | CC(C)(C)OC(=O)N1CCCC1C1=CCCC=C1 |
CCC1CN(CCS1)C2=C(C(=NN2CC)C)N | CCC1CN(c2c(N)c(C)nn2CC)CCS1 |
CNC(C=C)C1=CC=CC=C1Br | CNC(c1c(cccc1)Br)C=C |
CCOC1CCN(CC1)CCC(C2=CC(=CC=C2)Cl)NC | CCOC1CCN(CCC(NC)c2cccc(Cl)c2)CC1 |
CC1=C2COC(OC2=C(N=C1C=CC3=CC(=C(C=C3)OC)OC)C)(C)C | c12OC(C)(C)OCc1c(c(C=Cc1ccc(c(OC)c1)OC)nc2C)C |
CN1CCN(CC1)C2=CC=CC=C2NC(=O)CN3C4=CC=CC=C4N=C3C(F)(F)F | CN1CCN(c2ccccc2NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1 |
CCCCC(=O)NCC1=CC(=C(C=C1)N2CC(OC(C2)C)C)F | CCCCC(=O)NCc1ccc(N2CC(C)OC(C)C2)c(F)c1 |
CC1=CC(=C(C=C1Cl)N2CCN3CCCCC3C2)Cl | Cc1cc(Cl)c(N2CCN3CCCCC3C2)cc1Cl |
CC(C1CC2CCC1C2)NS(=O)(=O)C3=CC(=C(C=C3)N)Cl | CC(NS(=O)(=O)c1ccc(N)c(Cl)c1)C1CC2CCC1C2 |
CCCC(C)C(CC1=CC(=C(C=C1)OC)OC)NCCC | CCCNC(Cc1ccc(OC)c(OC)c1)C(C)CCC |
CC(CN(C)C)NCC1=C(C=CC(=C1)Br)F | c1(c(F)ccc(Br)c1)CNC(CN(C)C)C |
CC1=C(C(=CC=C1)NC2=CN=C(C3=C2C4CCC3CC4)C=O)F | Cc1cccc(Nc2cnc(C=O)c3c2C2CCC3CC2)c1F |
CC1=NC(=C2C=CSC2=N1)NCC3=CC(=NN3)COC | COCc1cc(CNc2nc(C)nc3sccc23)[nH]n1 |
CC1=CC(=C(C=C1NC2CCN(CC2)C(C)C)F)Br | Cc1cc(Br)c(F)cc1NC1CCN(C(C)C)CC1 |
CCN1C=C(N=N1)CC(=O)N2CCN(CC2C)C3CCOCC3 | CCn1cc(CC(=O)N2CCN(C3CCOCC3)CC2C)nn1 |
CC1=C(C=CC(=C1)N)OCC(=O)NC2=CC(=NO2)C | c1c(cc(C)c(c1)OCC(Nc1onc(C)c1)=O)N |
CC1CCCCC1CNC(=O)C(C)Br | C1CC(C(CC1)CNC(C(C)Br)=O)C |
CN(C)C(=S)OC1=CC=CC(=C1)C(F)F | CN(C)C(=S)Oc1cccc(C(F)F)c1 |
CN(CC1=CC(=CS1)Br)C(=O)C2(CCC2)C#N | O=C(N(Cc1scc(c1)Br)C)C1(CCC1)C#N |
CC1=NC=CN=C1N2CC(C2)CN3C(=O)C=CC(=N3)C4CC4 | Cc1nccnc1N1CC(Cn2nc(C3CC3)ccc2=O)C1 |
COC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)C4=CC5=C(C=C4)OCO5 | COc1ccc(C2(C(=O)N3CCC(c4ccc5c(c4)OCO5)CC3)CC2)cc1 |
COC1=C(C=C2C(=C1CC(=O)O)OCCCO2)F | COc1c(F)cc2c(c1CC(=O)O)OCCCO2 |
C1CCC(C1)(CN)C(C2=CC=CC=C2)(F)F | c1cccc(c1)C(F)(C1(CCCC1)CN)F |
CCNCC1CCCCN(C1C2=CC(=CC=C2)Cl)C | CCNCC1CCCCN(C)C1c1cccc(Cl)c1 |
COCCN1CCCN(CC1)C(=O)C2CC(=O)NC2 | COCCN1CCCN(C(=O)C2CNC(=O)C2)CC1 |
COC1=C(C=CC(=C1)CC(C2=CC=C(C=C2)F)C(=O)O)O | c1(C(Cc2cc(c(O)cc2)OC)C(=O)O)ccc(cc1)F |
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