smiles string | canonical_smiles string |
|---|---|
CC1=CC(=C(C=C1)Br)C(=O)N2CCOCC2CC(=O)O | Cc1ccc(Br)c(C(=O)N2CCOCC2CC(=O)O)c1 |
CCCN1C=CN(C1=O)CCOCC(F)(F)F | CCCn1ccn(CCOCC(F)(F)F)c1=O |
CCC(CC)C(=O)NC1=CC(=C(C=C1C)Br)F | CCC(CC)C(=O)Nc1cc(F)c(Br)cc1C |
C1NNC(=N1)C2=CC=C(C=C2)C3=C(C=C(C=C3Cl)N4C=CN=C4)Cl | Clc1cc(-n2ccnc2)cc(Cl)c1-c1ccc(C2=NCNN2)cc1 |
CC1CN(C2=C(S1)C=CC(=C2)C)CCC(=O)O | C(CCN1CC(Sc2ccc(cc21)C)C)(=O)O |
CC1=C(C(=NO1)C)CCNC(=O)NC2=CC(=C(C=C2)C(F)(F)F)F | c1(c(F)cc(NC(NCCc2c(onc2C)C)=O)cc1)C(F)(F)F |
CC1=NC(=CC=C1)CN(C)C(=O)C2=C(C=CC(=C2)OC)N | COc1ccc(N)c(C(=O)N(C)Cc2cccc(C)n2)c1 |
CN1C=CN(C1=O)C2=CC(=C(C=C2)Cl)OC | COc1cc(-n2ccn(C)c2=O)ccc1Cl |
CCNC(CC1=CC=C(C=C1)C)CSC(C)(C)C | CCNC(CSC(C)(C)C)Cc1ccc(C)cc1 |
CC1=CC(=C(C=C1)C)CS(=O)(=O)CCC(C)N | Cc1ccc(C)c(CS(=O)(=O)CCC(C)N)c1 |
CCCC1CNC(CN1C(C)C)C2CC2 | CCCC1CNC(C2CC2)CN1C(C)C |
CC1=CSC(=C1Cl)C(=O)C2=C(C=C(C=C2)OC)Br | COc1ccc(C(=O)c2scc(C)c2Cl)c(Br)c1 |
CCCN(CC#C)C(=O)C1=C(N=C(S1)N2CCNCC2)N | C#CCN(CCC)C(=O)c1sc(N2CCNCC2)nc1N |
CC1=CC(=C(C=C1)C(C)C)OCC(=O)NCC2=CC(=CC=C2)N3CCOC3=O | C1(N(c2cc(ccc2)CNC(COc2cc(C)ccc2C(C)C)=O)CCO1)=O |
CC1=CC(=CC(=C1O)C)CN2CCCC3(C2)CN(C(=O)CO3)C4=CC=C(C=C4)F | C1CC2(CN(Cc3cc(C)c(O)c(C)c3)C1)CN(c1ccc(F)cc1)C(=O)CO2 |
CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC(=C(C=C2)OCC3CCCO3)Br | CC(=O)c1cccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)c1 |
CC1(CN(CCN1C)CC(C#N)NC2CC2)C | CN1CCN(CC(C#N)NC2CC2)CC1(C)C |
C1CC(OC1)CS(=O)CC2(CC2)CC#N | C(#N)CC1(CS(=O)CC2OCCC2)CC1 |
CNCC1CCC2=C1C=C(O2)Cl | CNCC1CCc2oc(Cl)cc21 |
CC1=C(C=CC(=C1)OCC(=O)NCC2=CC=CC=C2CN3CCCC3)Cl | Cc1cc(OCC(=O)NCc2ccccc2CN2CCCC2)ccc1Cl |
CCCNC(CCC(C)C)C1=C(C=C(C=C1F)F)F | CCCNC(CCC(C)C)c1c(F)cc(F)cc1F |
CCNS(=O)(=O)NCC(C1=CC=C(C=C1)Cl)N2CCN(CC2)C | c1(C(N2CCN(CC2)C)CNS(=O)(NCC)=O)ccc(cc1)Cl |
CC1=CC(=CC=C1)OCCN2C=NC=C2C3(CCNC3)C | Cc1cccc(OCCn2cncc2C2(C)CCNC2)c1 |
CC1(CCCC(O1)(C)C#CCN2CCN(CC2)CCO)C.Cl | CC1(C)CCCC(C)(C#CCN2CCN(CCO)CC2)O1.Cl |
CC1=CC=CC=C1N2C(NC(=O)C(=C2S)C#N)C3=CC(=C(C=C3)OC(C)C)OC | COc1cc(C2NC(=O)C(C#N)=C(S)N2c2ccccc2C)ccc1OC(C)C |
COC1=C(C=C(C=C1)Br)CNC2=C(C=C(C=C2)C#N)Cl | COc1ccc(Br)cc1CNc1ccc(C#N)cc1Cl |
CC1(CCC(C2=CC=CC=C21)NC(=O)C3=C(C=CC(=C3)F)F)C | CC1(C)CCC(NC(=O)c2cc(F)ccc2F)c2ccccc21 |
C1=C(NC(=C(C1=O)C(F)F)C#N)C(=O)Cl | N#Cc1[nH]c(C(=O)Cl)cc(=O)c1C(F)F |
CCC=C(C)C(=O)N(C)C1CCCCC1S(=O)(=O)C | CCC=C(C)C(=O)N(C)C1CCCCC1S(C)(=O)=O |
COC1=C(C(=CC=C1)F)CN2CCCCC2C(=O)O | COc1cccc(F)c1CN1CCCCC1C(=O)O |
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)NCC3=CC=C(C=C3)Cl | O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(Cl)cc1 |
C1CCC(CC1)(C#N)N2C=C(C=N2)N | N#CC1(n2cc(N)cn2)CCCCC1 |
COCCN(CCC#N)CC1=CC=C(C=C1)N | c1(CN(CCOC)CCC#N)ccc(N)cc1 |
CC1=CC(=C(C(=C1)C)C2=NC=C(S2)C(C)N)C | Cc1cc(C)c(-c2ncc(C(C)N)s2)c(C)c1 |
CCNC(C)CC(=O)N1CCC(CC1C(=O)O)C | CCNC(C)CC(=O)N1CCC(C)CC1C(=O)O |
COC1=CC=CC2=C1OC(CO2)CN3C4CCC3CC(C4)(C5=CC=CC=C5)O | COc1cccc2c1OC(CN1C3CCC1CC(O)(c1ccccc1)C3)CO2 |
CCNC(C1=CN=C(C=C1)C)C(C(C)C)OC | c1c(ccc(n1)C)C(C(C(C)C)OC)NCC |
COC1=CC(=C(C=C1)CO)C2=CC(=CC=C2)C3CCN(CC3)C(=O)C=C | c1(cc(C2CCN(CC2)C(=O)C=C)ccc1)-c1cc(ccc1CO)OC |
CCCOC1=CC=C(C=C1)C(C2=CN=CC=C2)NCC | CCCOc1ccc(C(NCC)c2cccnc2)cc1 |
CC1=NN=NN1C2=CC=CC(=C2)NCC(=O)N3CCCC4=C3C=CC(=C4)OC | COc1ccc2c(c1)CCCN2C(=O)CNc1cccc(-n2nnnc2C)c1 |
C1COCC(N1)C2=CC(=C(C=C2O)F)Cl | Oc1cc(F)c(Cl)cc1C1COCCN1 |
C1=C(NN=C1)CNCC2=C(C=C(C=N2)Br)Br | Brc1cnc(CNCc2ccn[nH]2)c(Br)c1 |
C1CC1NCC2=NC(=CS2)C3=CC(=C(C=C3Cl)Cl)F | Fc1cc(-c2csc(CNC3CC3)n2)c(Cl)cc1Cl |
CN1C=C(C=N1)CN2CCC(C(C2)CC(=O)N)OC3=CC=CC=C3 | C1(CC(N)=O)CN(Cc2cnn(C)c2)CCC1Oc1ccccc1 |
CC1=C2C(=C(C=C1)N3C(=O)C4=C(C3=O)CCCC4)CC(O2)CO | Cc1ccc(N2C(=O)C3=C(CCCC3)C2=O)c2c1OC(CO)C2 |
CC1=CC(=C(C=C1)S(=O)(=O)NCCC(=O)NCC2=C(C=C(C=C2)Cl)Cl)C | Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(Cl)cc2Cl)c(C)c1 |
CNCC1=CC(=CC=C1)NC(=O)C#CC2=CC=CC=C2 | CNCc1cccc(NC(=O)C#Cc2ccccc2)c1 |
C1C(NC(=O)N1C2=CC=CC=C2)CCN | NCCC1CN(c2ccccc2)C(=O)N1 |
CCC(=O)NC1=NC(=C(S1)CN2CCN(CC2)C)C(=O)O | OC(=O)c1nc(NC(CC)=O)sc1CN1CCN(C)CC1 |
C1CC(N(C1)C(=O)C2=CN(N=N2)C3=CC=CC=C3)C(=O)O | O=C(O)C1CCCN1C(=O)c1cn(-c2ccccc2)nn1 |
COC(=O)C1=CC2=C(C=C1)N=C(N2)CNN3CCOCC3 | COC(=O)c1ccc2nc(CNN3CCOCC3)[nH]c2c1 |
CCC1=C(C(=C(C=C1C#N)Cl)Cl)CC#N | CCc1c(C#N)cc(Cl)c(Cl)c1CC#N |
C1CC1C(C2=CC=C(C=C2)N3C=NC4=C(N=CN=C43)N)O | c1(ccc(cc1)C(O)C1CC1)-n1c2c(nc1)c(N)ncn2 |
C1CCC(C(C1)C2CC3C(CNC3NC2)C4=CN=CS4)F | C12C(C(c3scnc3)CN1)CC(CN2)C1CCCCC1F |
C1=CC=C(C=C1)C(CCNC(=O)CC2=CN=CC=C2)N | c1cccc(c1)C(N)CCNC(=O)Cc1cccnc1 |
C1=C2C(=CC(=C1Br)Cl)N=CC2(CC(=O)O)O | O=C(O)CC1(O)C=Nc2cc(Cl)c(Br)cc21 |
CC1=NC(=CS1)C2=CN=C3C=CC(=NC3=N2)NC(=O)NCC4CC4 | Cc1nc(-c2cnc3ccc(NC(=O)NCC4CC4)nc3n2)cs1 |
CN(C)C1=NC=C(C=C1)C(C(=O)O)O | O=C(C(c1cnc(cc1)N(C)C)O)O |
CCN1C=C(C=N1)CC(=O)C2CCCCC2(C)C | CCn1cc(CC(=O)C2CCCCC2(C)C)cn1 |
CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3CC(=O)N(C3)C4=CC=C(C=C4)Cl | CC1CCc2c(sc(NC(=O)C3CC(=O)N(c4ccc(Cl)cc4)C3)c2C(N)=O)C1 |
CC(C)(C(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2C(F)(F)F)NC(=O)C3=CC=C(C=C3)O | CC(C)(NC(=O)c1ccc(O)cc1)C(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 |
CC1=CN=C(C(=C1OC)C)CC(C2CCCC2(C)C)O | COc1c(C)cnc(CC(O)C2CCCC2(C)C)c1C |
CC1=CC=CC=C1C(C)N(C)C(=O)CCC2CCNCC2 | Cc1ccccc1C(C)N(C)C(=O)CCC1CCNCC1 |
CC(C)(CCCN1C(=O)CC2=C1C=CC(=C2)NC)N | N1(c2ccc(cc2CC1=O)NC)CCCC(C)(C)N |
CC12CC(C3C(C1CCC2O)CCC4=C3CCC(=O)C4)C5=CC=CC=C5OC | COc1ccccc1C1CC2(C)C(O)CCC2C2CCC3=C(CCC(=O)C3)C12 |
CCC1=NC(=C(C(=N1)NC2=CC(=C(C=C2)Br)C)C)NCC | CCNc1nc(CC)nc(Nc2ccc(Br)c(C)c2)c1C |
COC(=O)C1(CCCCC1)NC(=O)CCC2=NC=C(O2)C3=CC=CC=C3 | COC(=O)C1(NC(=O)CCc2ncc(-c3ccccc3)o2)CCCCC1 |
CCC(C)(C)CC(=O)NC(C)(C)C1=CC=CC=C1 | CCC(C)(C)CC(=O)NC(C)(C)c1ccccc1 |
B(C1=CC(=C(C=C1)OCC2=C(C=CC=C2Cl)F)C)(O)O | c1cc(c(c(F)c1)COc1ccc(B(O)O)cc1C)Cl |
CCOC1=C(C=CC(=C1)NC(=O)NCC2=CC=CC(=C2)C)OC | CCOc1cc(NC(=O)NCc2cccc(C)c2)ccc1OC |
C1CC(C(C1)NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)C(=O)O | O=C(NC1CCCC1C(=O)O)C1=CN2CCS(=O)(=O)N=C2C=C1 |
CCOC1=CC(=C2C(=C1)C(=CC(N2)(C)C)C)C#C | C#Cc1cc(OCC)cc2c1NC(C)(C)C=C2C |
C1CCC2(CC1)CC(CCO2)C(CC3=CC=CC=C3Br)N | NC(Cc1ccccc1Br)C1CCOC2(CCCCC2)C1 |
CC1CC(CN(C1)CCC(C(C)C)N)C | CC1CC(C)CN(CCC(N)C(C)C)C1 |
CC(C)CC1=CC=C(C=C1)S(=O)(=O)NC(CO)C(C)C | CC(C)Cc1ccc(S(=O)(=O)NC(CO)C(C)C)cc1 |
CC(=CCN1CCC2=CC=CC=C2C1CO)C | CC(C)=CCN1CCc2ccccc2C1CO |
CC1=NC(=NC=C1OCC2(CC2C(=O)N)C3CC=CC(=C3)F)C | C1=C(F)C=CCC1C1(COc2c(C)nc(nc2)C)C(C1)C(=O)N |
C1CCN(C(C1)C(=O)O)C2=NC3=C(S2)C=C(C=C3)OC(F)(F)F | O=C(O)C1CCCCN1c1nc2ccc(OC(F)(F)F)cc2s1 |
CC(CCCC(=O)NC1=CC(=CC(=C1)OC)OC)N | COc1cc(NC(=O)CCCC(C)N)cc(OC)c1 |
CCOC1=CC=CC=C1NC(=O)CSC(C)C(=O)N | CCOc1ccccc1NC(=O)CSC(C)C(N)=O |
C1C2C3C2C(C1C3C4=CC=CC=C4)C(=O)O | O=C(O)C1C2CC3C1C3C2c1ccccc1 |
CN(CCC1=CC=CS1)CC(C2=CC=CC=C2)O | C(CN(CCc1sccc1)C)(c1ccccc1)O |
CCCN1C=NC=C1CNC2=CN=C(C=C2)S(=O)(=O)C | O=S(=O)(c1ccc(cn1)NCc1cncn1CCC)C |
CCC1=NC2=CC=CC=C2N1C(CC)C(=S)N | CCc1nc2ccccc2n1C(CC)C(N)=S |
CCC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C | CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C |
CN(C)C1(CCN(CC1)C(=O)C2CC2)CCOC | N1(C(C2CC2)=O)CCC(CC1)(CCOC)N(C)C |
CC(=O)NC1=CC=C(C=C1)NC(=O)CCN(C2=CC=CC=C2C#N)C(=O)C | CC(=O)Nc1ccc(NC(=O)CCN(C(C)=O)c2ccccc2C#N)cc1 |
C1CN(CCN(C1)C(=O)C2=CC=CC=C2F)CC3=CC=C(C=C3)F | O=C(c1ccccc1F)N1CCCN(Cc2ccc(F)cc2)CC1 |
CC1=CC=C(C=C1)OC2=NC(=C(C=C2)F)NC3=CC=C(C=C3)C#N | Cc1ccc(Oc2ccc(F)c(Nc3ccc(C#N)cc3)n2)cc1 |
CC1=C(C(=CC=C1)Cl)NC2=NC(=NC(=C2)C3=CC=NC=C3)NC | CNc1nc(Nc2c(C)cccc2Cl)cc(-c2ccncc2)n1 |
CC(CNC(=O)C1CNCC1C2=CN(N=C2)C)OC3=CC=C(C=C3)Cl | C1(C(CNC1)c1cn(nc1)C)C(NCC(C)Oc1ccc(cc1)Cl)=O |
CCC1=C(N=CC=C1)CNC(=O)C2=C(C(=CC=C2)N)C | CCc1cccnc1CNC(=O)c1cccc(N)c1C |
CCOC(=O)CCNC1=C(C(=O)N(N=C1)CC(C)C)Cl | CCOC(=O)CCNc1cnn(CC(C)C)c(=O)c1Cl |
CCC(C)(C1=CC=CC=C1)NC(=O)CNC(=O)CCC2CCCC2 | CCC(C)(NC(=O)CNC(=O)CCC1CCCC1)c1ccccc1 |
C1=CC(=CC(=C1)C(F)(F)F)CN2C=C(C=CC2=O)C(=O)O | c1(Cn2cc(C(O)=O)ccc2=O)cc(ccc1)C(F)(F)F |
CC(CC1=CC=C(C=C1)C#CC2=CC(=CC=C2)C(=O)N3CCC(CC3)(C)C)NC(=O)C | O=C(C)NC(C)Cc1ccc(cc1)C#Cc1cc(ccc1)C(=O)N1CCC(C)(CC1)C |
C1=CC(=CN=C1)C2=C(NN=C2N)C3=C(C=CS3)Cl | Nc1n[nH]c(-c2sccc2Cl)c1-c1cccnc1 |
CCC(CC)CNS(=O)(=O)C1=CC(=C(C=C1)CNC)Cl | CCC(CC)CNS(=O)(=O)c1ccc(CNC)c(Cl)c1 |
CC(C)(C)CC(=O)NCC1(CCCN1)COC.Cl | CC(C)(C)CC(=O)NCC1(NCCC1)COC.Cl |
CN1C=CN=C1C(CC2=CC=CC=C2F)C(=O)O | Cn1ccnc1C(Cc1ccccc1F)C(=O)O |
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