smiles stringlengths 11 104 | canonical_smiles stringlengths 10 104 |
|---|---|
C1CC(OC1)CCC(=O)C2=NC3=CC=CC=C3C=C2Br | O=C(CCC1CCCO1)c1nc2ccccc2cc1Br |
COC1=C(C=C(C=C1)C(=O)N2CCC3=CC=CC=C32)OC(F)F | COc1ccc(C(=O)N2CCc3ccccc32)cc1OC(F)F |
CC1C(C2(O1)C3=CC=CC4=C3C(=CC=C4)C2=O)(C)C | CC1OC2(C(=O)c3cccc4cccc2c34)C1(C)C |
CC1=COC(=C1C(=O)N(CC2=CC=C(C=C2)Cl)C3CC3)CC(=O)O | Cc1coc(CC(=O)O)c1C(=O)N(Cc1ccc(Cl)cc1)C1CC1 |
CC1=C(C=CC(=C1)OC)NCC2=CC=CC=C2OC(C)C | COc1ccc(NCc2ccccc2OC(C)C)c(C)c1 |
CC(CC1=NC2=CC=CC=C2S1)NC(=O)C3=NC=NC(=C3)C(F)F | CC(Cc1nc2ccccc2s1)NC(=O)c1cc(C(F)F)ncn1 |
COC1=CC=CC(=C1)C2=COC3(C2)CCCN(C3)C(=O)C4=CC=C(C=C4)F | COc1cccc(C2=COC3(CCCN(C(=O)c4ccc(F)cc4)C3)C2)c1 |
COCC1=CC=CC=C1NCC2=C(C=C(C=C2)C(=O)N)Cl | COCc1ccccc1NCc1ccc(C(N)=O)cc1Cl |
C1=CC=C(C=C1)C2=CC(=NC(=N2)NC3=CC=CC=C3)Cl | Clc1cc(-c2ccccc2)nc(Nc2ccccc2)n1 |
COC1=CC2=C(C=C1)N(CCC2)C(=O)C3=C(C4=C(C=CC=N4)C=C3)O | COc1ccc2c(c1)CCCN2C(=O)c1ccc2cccnc2c1O |
CC1=CC=C(S1)CNC(=O)C2=C(C3=C(S2)C=CC=N3)N | c12c(sc(C(=O)NCc3ccc(C)s3)c1N)cccn2 |
CC1=CC(=C(C=C1C)C(C)NCC(C)(C)OC)C | COC(C)(C)CNC(C)c1cc(C)c(C)cc1C |
C1=CC(=CC=C1CNC(=O)C2=C(C=CS2)Br)C(=O)O | O=C(O)c1ccc(CNC(=O)c2sccc2Br)cc1 |
C1=CC=C2C(=C1)C=CC=C2CC(C3=CC(=C(C=C3)F)F)N | NC(Cc1cccc2ccccc12)c1ccc(F)c(F)c1 |
CC1=C(NC(=NC1=S)CC2=CC=C(C=C2)Cl)C | Cc1[nH]c(Cc2ccc(Cl)cc2)nc(=S)c1C |
CC.CC1=CC=C(C=C1)NC.CC1=CC(=C(C=C1)N2CCCCC2)C=O | CC.CNc1ccc(C)cc1.Cc1ccc(N2CCCCC2)c(C=O)c1 |
CC1=CC(=C(C=C1)CNC)C2=C(C=CS2)Cl | c1c(-c2sccc2Cl)c(ccc1C)CNC |
CC1=C(C(=C(C(=C1OC)C(CN)C2=NC=CN2)C)Br)C | COc1c(C)c(C)c(Br)c(C)c1C(CN)c1ncc[nH]1 |
CC1CCC(CC1)(C(=O)C2=C(C=CC(=C2)Br)F)N(C)C | CC1CCC(C(=O)c2cc(Br)ccc2F)(N(C)C)CC1 |
COC1=C(C=C(C=C1)NC2=CC(=CC(=C2)N)F)F | COc1ccc(Nc2cc(N)cc(F)c2)cc1F |
C1C2=C(CO1)C=C(C=C2)C3=CC=CC(=C3)C=O | c12COCc1cc(cc2)-c1cccc(C=O)c1 |
C1CN(C2=CC=CC=C21)CC(=O)NCC3=CC=C(C=C3)Cl | O=C(CN1CCc2ccccc21)NCc1ccc(Cl)cc1 |
CC1=C(C=CC(=C1)NC(=O)C2=CC=CC3=C2NC=C3)OC | COc1ccc(NC(=O)c2cccc3cc[nH]c23)cc1C |
C1CCC(C(C1)C(F)(F)F)NC2=NC=CS2 | C1C(Nc2sccn2)C(CCC1)C(F)(F)F |
C1CN(C2=CC=CC(=C21)N)CC3=C(C=CC(=C3)Cl)F | Nc1cccc2c1CCN2Cc1cc(Cl)ccc1F |
C1=CC=C(C(=C1)NC(CO)C2=CC(=C(C=C2)F)Cl)F | OCC(Nc1ccccc1F)c1ccc(F)c(Cl)c1 |
C1COC2=C(C=C(C=C2)C(=O)CCC(=O)NC3=CC=CC=C3F)OC1 | O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccccc1F |
CC=CC1=NC2=CC=CC=C2C(=N1)C3CC3 | CC=Cc1nc(C2CC2)c2ccccc2n1 |
C1CC2CN(CC2C1)C3=C(C=CC(=C3)Cl)C=O | C1C2CCCC2CN1c1cc(ccc1C=O)Cl |
CC1=NC=CC(=C1C(=O)O)OC2=C(C=CC=C2C(C)C3CC3)C(C)C | Cc1nccc(Oc2c(C(C)C)cccc2C(C)C2CC2)c1C(=O)O |
C1=CC=C(C=C1)C=CCN(CC(=O)O)C2=CC=C(C=C2)Cl | c1cccc(c1)C=CCN(c1ccc(Cl)cc1)CC(O)=O |
CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C(=O)N(C2CCCC2)C3CCCC3 | CCN(CC)S(=O)(=O)c1cccc(C(=O)N(C2CCCC2)C2CCCC2)c1 |
CC1COCCN1C2=CC(=CC(=N2)C(C)C)CCl | CC(C)c1cc(CCl)cc(N2CCOCC2C)n1 |
C1COC2(CCSCC2)CC1C(=O)C3=CC=C(S3)Cl | O1C2(CC(CC1)C(c1sc(cc1)Cl)=O)CCSCC2 |
CC(CCC=C)NC1C(C2CCC1(C2)C)(C)C | C=CCCC(C)NC1C2(C)CCC(C2)C1(C)C |
CCOC1=CC=C(C=C1)NC2=NC(=NC(=C2)C3CC3)NC(C)C | CCOc1ccc(Nc2cc(C3CC3)nc(NC(C)C)n2)cc1 |
CN1C=CN=C1C(=O)C2=CC=C(C=C2)NC(=O)CCC3CCCC3 | Cn1ccnc1C(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 |
CC(C)C1=NC2=C(CN(CC2)CC3=CC=CC=C3)C(=N1)Cl | CC(C)c1nc(Cl)c2c(n1)CCN(Cc1ccccc1)C2 |
CC1CC1(CNC2CC2)C3=CC(=CC=C3)Br | CC1CC1(CNC1CC1)c1cccc(Br)c1 |
CCCNC(CN1CC(CC1=O)CC)C2CCCCC2 | CCCNC(CN1CC(CC)CC1=O)C1CCCCC1 |
CC(C1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)OC)N | COC(C(=O)Nc1ccc(C(C)N)cc1)c1ccccc1 |
C1=CC(=C(N=C1)N)C(=O)NC2=C(C(=C(C=C2)Br)Cl)Cl | c1cc(Br)c(Cl)c(c1NC(c1cccnc1N)=O)Cl |
CCC1CN(CCO1)C2=C(C=CC(=C2)Cl)CNC3CC3 | C1C(NCc2ccc(Cl)cc2N2CCOC(CC)C2)C1 |
CC1=CC=C(O1)CNC(C2=CC=CC=C2)C(C)C | Cc1ccc(CNC(c2ccccc2)C(C)C)o1 |
CC(CCCC1=CC(=C(C(=C1)C(C)(C)C)F)CC(C)(C)C)N | CC(N)CCCc1cc(CC(C)(C)C)c(F)c(C(C)(C)C)c1 |
CC1=C(C=C(C=C1)Br)NC(=O)CCNC2=NC(=CN=C2)C | Cc1cncc(NCCC(=O)Nc2cc(Br)ccc2C)n1 |
CCC1=CC=C(C=C1)CC(C2=C(C(=C(C=C2)F)F)F)O | CCc1ccc(CC(O)c2ccc(F)c(F)c2F)cc1 |
C1CCC(C1)(C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N)SC4=CC=CC=C4 | NC(=O)c1ccc(N2CCN(C(=O)C3(Sc4ccccc4)CCCC3)CC2)cc1 |
CCC(C1=NC=C(C=C1)N2CCN(C3=CC=CC=C32)C)N | CCC(N)c1ccc(N2CCN(C)c3ccccc32)cn1 |
C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)F | O=C1C(F)c2ccccc2N1c1ccccc1 |
CCC(C(C1=CN=CC=C1)OC2CCC(CC2)(C)C)N | CCC(N)C(OC1CCC(C)(C)CC1)c1cccnc1 |
CC(CC1=C2CCN(C2=CC=C1)CC3CCCC3)O | CC(O)Cc1cccc2c1CCN2CC1CCCC1 |
CC1=C(C=CC(=C1)S(=O)(=O)NC2=C(C=NC=C2)F)Br | Cc1cc(S(=O)(=O)Nc2ccncc2F)ccc1Br |
CC1CCCC(CC1)NC(=O)C2=C(C=CC(=C2)Cl)NC | CNc1ccc(Cl)cc1C(=O)NC1CCCC(C)CC1 |
CC1=C(C=C(C=C1)F)C(=O)NCC2=NC(=NO2)C3=CC(=CC=C3)Cl | c1ccc(Cl)cc1-c1nc(CNC(=O)c2cc(ccc2C)F)on1 |
C1CC1C(C2=CC=CC=C2)NC3=C(C=CC=C3Br)F | Fc1cccc(Br)c1NC(c1ccccc1)C1CC1 |
CC1=CC(=C(C(=C1)OC)C(CC2=CN=CC=C2)NC)C | CNC(Cc1cccnc1)c1c(C)cc(C)cc1OC |
CCN(CCC(C1=CC=C(C=C1)F)N)C2CCCCC2 | CCN(CCC(N)c1ccc(F)cc1)C1CCCCC1 |
CC1=C(C(=C(C=C1)C(CC2=C(C=CC=C2Cl)F)O)F)F | c1(c(c(ccc1C(O)Cc1c(cccc1Cl)F)C)F)F |
C1C2CC3CC1CC(C2)C3NCCC4=CC(=C(C=C4)O)O | Oc1ccc(CCNC2C3CC4CC(C3)CC2C4)cc1O |
CC1=C(NC2=C(C=CN=C12)OCC3=CC=C(C=C3)Cl)C | Cc1[nH]c2c(OCc3ccc(Cl)cc3)ccnc2c1C |
CC1=CC(=C(C=C1O)C)C=CC2=C(C=C(C(=C2)C)O)C | Cc1cc(C=Cc2cc(C)c(O)cc2C)c(C)cc1O |
C1=CC=C(C=C1)C(CS(=O)C2=CC=C(C=C2)Br)C(=O)O | c1cccc(c1)C(C(O)=O)CS(=O)c1ccc(Br)cc1 |
COC1=CC=CC(=C1)C2(COC(=O)N2C3=CC=CC=C3OC)C=C | C=CC1(c2cccc(OC)c2)COC(=O)N1c1ccccc1OC |
C1OC2=C(O1)C=C(C(=C2)NC(=O)C3=CC(=NC=C3)Br)Cl | n1c(Br)cc(C(Nc2cc3OCOc3cc2Cl)=O)cc1 |
CCC1=NC2=C(N1C3=C(C=C(C=C3)Cl)F)C=CC(=C2)N | CCc1nc2cc(N)ccc2n1-c1ccc(Cl)cc1F |
CC1(CCCCC1)CC(=O)NC2=CC=CC(=C2)CO | CC1(CC(=O)Nc2cccc(CO)c2)CCCCC1 |
CC1(CCC(CC1)OC(=O)C2=NN=C(C=C2)Cl)C | c1cc(nnc1C(=O)OC1CCC(C)(C)CC1)Cl |
C1=CC=C2C(=C1)N(C(=O)O2)CCC(=O)NC3=CC=C(C=C3)C(F)(F)F | O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(C(F)(F)F)cc1 |
CC1=C(C=C(C=C1)C(C2=CC(=C(S2)Br)C)N)OC | Cc1c(sc(C(N)c2ccc(c(OC)c2)C)c1)Br |
CC(CC1CCCN1)NC2=CC(=C(C=C2OC)Cl)OC | COc1cc(NC(C)CC2CCCN2)c(OC)cc1Cl |
CC1CCC(CN1C(=O)C2=CC3=C(S2)CCCCC3)C(=O)O | CC1CCC(C(=O)O)CN1C(=O)c1cc2c(s1)CCCCC2 |
CCCOC1=C(C=C(C=C1)C(F)(F)F)NCC2=NC=C(O2)C | CCCOc1ccc(C(F)(F)F)cc1NCc1ncc(C)o1 |
CC1CCC2=C(C1)SC=C2C(=O)NC(C)C3=CC=C(O3)C | Cc1ccc(C(C)NC(=O)c2csc3c2CCC(C)C3)o1 |
CC1CCCCN1S(=O)(=O)C2=CC(=CC=C2)Br | CC1CCCCN1S(=O)(=O)c1cccc(Br)c1 |
CN(C1=CC(=CC=C1)OC)C2=CC=CC=C2CCl | c1cccc(c1N(C)c1cccc(OC)c1)CCl |
CCN1CCCN(P1(=NC(C)(C)C)N(CC)CC)CC | C1N(P(N(CC1)CC)(N(CC)CC)=NC(C)(C)C)CC |
CCCCOC1=NC=C(C=C1C)NC(=O)C2(CCOCC2)C3=CC=CC=C3 | CCCCOc1ncc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C |
CC1=CC(=CC(=C1CN2CC(C(C2)C(F)(F)F)C(=O)O)C)Cl | Cc1cc(Cl)cc(C)c1CN1CC(C(=O)O)C(C(F)(F)F)C1 |
C1=CC=C(C(=C1)COCC2=CC(=C(C=C2)C(=O)O)F)Cl | O=C(O)c1ccc(COCc2ccccc2Cl)cc1F |
C1=CC=C(C(=C1)C(CN)N2C=CN=C2C3=CC=CS3)F | NCC(c1ccccc1F)n1ccnc1-c1cccs1 |
C1=C(C=C(C2=C1C(=O)C(=CO2)C#N)Br)Cl | C(#N)c1coc2c(Br)cc(cc2c1=O)Cl |
CC1=C2C(CCC3C2OC(=O)C3CN4CCCC(C4)(C)C)C=CC1=O | CC1=C2C(C=CC1=O)CCC1C(CN3CCCC(C)(C)C3)C(=O)OC21 |
CC1=NC2=CC=CC=C2C(=C1)SC3=CC=C(O3)C(=O)O | Cc1cc(Sc2ccc(C(=O)O)o2)c2ccccc2n1 |
CCC(CC)C(=O)C1=C(C=C(C(=C1)C)C)Cl | CCC(CC)C(=O)c1cc(C)c(C)cc1Cl |
CC(C)C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)N(C)C)N(C)C | C(c1ccc(cc1)C(Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)=O)(C)C |
C1=CC=C2C(=C1)C=CC=C2CC(C3=CC=C(O3)Cl)O | OC(Cc1cccc2ccccc12)c1ccc(Cl)o1 |
CC1=CC(=C(C=C1)OC)CN(C)CC(=O)NC2=C(C=C(C=C2)Cl)F | COc1ccc(C)cc1CN(C)CC(=O)Nc1ccc(Cl)cc1F |
CCC1=C(C2=C(C=C(C=C2)NC(=O)CCC3CCCCC3)NC1=O)C | CCc1c(C)c2ccc(NC(=O)CCC3CCCCC3)cc2[nH]c1=O |
CCCNC(C1=CC(=CC(=C1)F)F)C2=C(N(N=C2C)C)C | CCCNC(c1cc(F)cc(F)c1)c1c(C)nn(C)c1C |
C1CC1C2CN(CC(O2)C3=CC=CC=C3)S(=O)(=O)C4=C(N=CC=C4)C(F)(F)F | O=S(=O)(c1cccnc1C(F)(F)F)N1CC(c2ccccc2)OC(C2CC2)C1 |
CC(C(=O)N1C2=CC=CC=C2NC(=O)C1(C)C)SC3=CC=C(C=C3)OC | COc1ccc(SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1 |
C1CN(CC1OC2=NC=C(C=C2)Br)C(=O)C3=C(C=CC=C3F)F | O=C(c1c(F)cccc1F)N1CCC(Oc2ccc(Br)cn2)C1 |
CCCCC.CC1=CC=C(C=C1)C(=C)NCC2=CC=CO2 | C=C(NCc1ccco1)c1ccc(C)cc1.CCCCC |
CCSC1=CC=C(C=C1)C(C)NC(=O)C2CCCN2.Cl | CCSc1ccc(C(C)NC(=O)C2CCCN2)cc1.Cl |
CC1=CC(=C(C=C1)C)C(=O)CN2C=CC=C(C2=O)C(F)(F)F | Cc1ccc(C)c(C(=O)Cn2cccc(C(F)(F)F)c2=O)c1 |
CC1=CC(=CC(=C1NC2=C(C=C(C=C2)Br)N)OC)OC | COc1cc(C)c(Nc2ccc(Br)cc2N)c(OC)c1 |
C1CCC(C1)CCOC2=C(C=C(C=C2)Br)C(=O)O | O=C(O)c1cc(Br)ccc1OCCC1CCCC1 |
CC1=NC=C(S1)COC2=C(C=C(C=C2)CNCC(C)C)F | Cc1ncc(COc2ccc(CNCC(C)C)cc2F)s1 |
C1CCC(C1)NC(=O)N2CCC(CC2)NC3=CC=CC=C3 | O=C(NC1CCCC1)N1CCC(Nc2ccccc2)CC1 |
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