smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CC1=NN(C=C1)CC(=O)NC2=CC=C(C=C2)N | c1cc(ccc1NC(=O)Cn1nc(cc1)C)N |
CCOC1=CC=CC(=C1)CNC2=CC=CC=C2OCC(C)C | CCOc1cccc(CNc2ccccc2OCC(C)C)c1 |
C1CCC2=C(C1)C(=NN2CC3CC3)C(=O)NC4=C(C=CC=C4F)F | O=C(Nc1c(F)cccc1F)c1nn(CC2CC2)c2c1CCCC2 |
CN1C2CCC1CC(C2)NC3CCCC3C#N | CN1C2CCC1CC(NC1CCCC1C#N)C2 |
C1CCN(C(C1)CCN)CC2=NC(=CC=C2)Cl | NCCC1CCCCN1Cc1cccc(Cl)n1 |
CCC(CCCC1=C(C=C(C=C1)F)Br)NC | CCC(CCCc1ccc(F)cc1Br)NC |
CC1=CC(=C(C=C1F)C)N2C(=O)C=CC=N2 | Cc1cc(-n2ncccc2=O)c(C)cc1F |
COC1=CC(=C(C=C1)CN2CCN(CC2CCO)CC3=NC4=C(S3)CCCC4)F | COc1ccc(CN2CCN(Cc3nc4c(s3)CCCC4)CC2CCO)c(F)c1 |
C1CCC(C1)(CO)NC2=NN=NN2C3=CC=CC=C3 | OCC1(Nc2nnnn2-c2ccccc2)CCCC1 |
CC(C)(CCCO)CNCC1=CC=C(C=C1)COC | COCc1ccc(CNCC(C)(C)CCCO)cc1 |
C1CC2=C(C1NCCC3=CC=NC=C3)C=CC=C2Br | Brc1cccc2c1CCC2NCCc1ccncc1 |
CC1=NC(=C(C=C1)NC2=C(N=CC=C2)C#N)C | Cc1ccc(Nc2cccnc2C#N)c(C)n1 |
CCCCS(=O)(=O)N1CCC(CC1)C(=O)N2CCCC(C2)CNC | C1C(CN(CC1)C(C1CCN(CC1)S(=O)(=O)CCCC)=O)CNC |
CN1C2=C(C=C(C=C2)NC(=O)C3=CN=C(C=C3)C(F)(F)F)N(S1(=O)=O)C | CN1c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cc2N(C)S1(=O)=O |
C1CCC(CC1)NC(=O)NC2CCN(CC2)C(=O)C3CC4CCC3C4 | C1CCC(NC(=O)NC2CCN(CC2)C(=O)C2CC3CC2CC3)CC1 |
CN1C(=CC(=C1Cl)Cl)C(=O)NC(CCS)C(=O)O | Cn1c(C(=O)NC(CCS)C(=O)O)cc(Cl)c1Cl |
C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C(=O)NC(CN)C3CC3 | C1CCCCN1S(=O)(c1ccccc1C(NC(CN)C1CC1)=O)=O |
CC(C)NC(=O)C1=NN=C(C=C1)NCCC2=CC=CC=C2OC | COc1ccccc1CCNc1ccc(C(=O)NC(C)C)nn1 |
CC1CC(N(C1)C(CN)C2=CN=CC=C2)C | CC1CC(C)N(C(CN)c2cccnc2)C1 |
CC1=NOC(=C1)CC2COCC2NC(=O)C3=NN4CCN(C(=O)C4=C3)C | Cc1cc(CC2COCC2NC(=O)c2cc3n(n2)CCN(C)C3=O)on1 |
CC(C1=CC=CC=N1)NC(=O)NCC2=CC3=C(C=C2)OCO3 | CC(NC(=O)NCc1ccc2c(c1)OCO2)c1ccccn1 |
CC1=CC(=C(C=C1)C2=NC(=C(S2)S)C)C | Cc1ccc(-c2nc(C)c(S)s2)c(C)c1 |
CCC(C1=C(C=C(C=C1)Cl)Cl)NCCS(=O)(=O)N | CCC(NCCS(N)(=O)=O)c1ccc(Cl)cc1Cl |
CC1(CC2=C(C3=CC=CC=C3N2CCN(C)C)C(N1)(C)C)C | CN(C)CCn1c2c(c3ccccc31)C(C)(C)NC(C)(C)C2 |
CC1=CC(=CC=C1)NC(=O)CS(=O)(=O)C2=CC=CC3=NSN=C32 | Cc1cccc(NC(=O)CS(=O)(=O)c2cccc3nsnc23)c1 |
C1CCC(C(C1)CNC(=O)C2CCCCO2)CCl | C(C1CCCCC1CNC(C1CCCCO1)=O)Cl |
CCCCNC1=CN=C(C=C1)C(=O)N2CCN(CC2)C(=O)OCC | CCCCNc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)nc1 |
CC1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F | CC1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1 |
CC1=CC2=NN(C(=C2C=C1)Br)C(C)C | Cc1ccc2c(Br)n(C(C)C)nc2c1 |
CC1=C(C=CC(=C1)OC)PC(=O)C2=C(C=CC=C2Cl)Cl | COc1ccc(PC(=O)c2c(Cl)cccc2Cl)c(C)c1 |
CN1CCN(CC1)CC(CO)C2=CC(=CC=C2)OC | N1(CCN(CC1)C)CC(CO)c1cc(OC)ccc1 |
C1CCN(C1)C2=C(C=C(C=C2)NCC3=CC(=CC=C3)F)F | c1c(c(F)cc(NCc2cccc(F)c2)c1)N1CCCC1 |
C1COCCC1NS(=O)(=O)C2=CC(=C(C(=C2)Br)Cl)C(=O)O | O=C(O)c1cc(S(=O)(=O)NC2CCOCC2)cc(Br)c1Cl |
CC1=C(C=C(C=C1)NC(=O)CN2CCCC3=C(C=CC=C32)N)Cl.Cl | N1(c2cccc(c2CCC1)N)CC(Nc1cc(Cl)c(C)cc1)=O.Cl |
C1CC2CC(CC(C1)N2C3=CC(=CC=C3)F)N | NC1CC2CCCC(C1)N2c1cccc(F)c1 |
COC1=NC=CC(=N1)OC2CCCN(C2)C(=O)CCCC3=CC=CC=C3 | COc1nccc(OC2CCCN(C(=O)CCCc3ccccc3)C2)n1 |
CCCN(CC1=C(C=CC=C1F)F)CC(=O)OC | CCCN(CC(=O)OC)Cc1c(F)cccc1F |
CC(C1=CC2=C(CN(CC2)C3=NC(=NC(=C3)NCCN(C)C)C4CC4)C=C1)O | CC(O)c1ccc2c(c1)CCN(c1cc(NCCN(C)C)nc(C3CC3)n1)C2 |
CC1=CC(=C(C=C1C)CNCCN(C)C(C)C)C | Cc1cc(C)c(CNCCN(C)C(C)C)cc1C |
CCNCC1=CC(=C(C=C1)OC2=CC(=C(C=C2)F)Cl)Br | CCNCc1ccc(Oc2ccc(F)c(Cl)c2)c(Br)c1 |
CC.C1=CC=C(C=C1)CC2=CC(=CN=C2)C=O | CC.O=Cc1cncc(Cc2ccccc2)c1 |
CC1=C(C=CN=C1)CN2CCC(=O)NC(C2=O)CC(C)C | Cc1cnccc1CN1CCC(=O)NC(CC(C)C)C1=O |
CC1=C(SC(=C1)N)C2=NN=C3N2CCCCC3 | Cc1cc(N)sc1-c1nnc2n1CCCCC2 |
CC1=CC(=CC=C1)C2=CN=C(C3=C2C=C(C=C3)C)CN | Cc1cc2c(-c3cc(ccc3)C)cnc(c2cc1)CN |
CCCC(C(CC)OC1=CC=C(C=C1)CC)NCC | CCCC(NCC)C(CC)Oc1ccc(CC)cc1 |
C1COC2=C(C=C(C=C2)S(=O)(=O)NCCN)OC1 | NCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 |
CC1=C(SSC1=O)C2=CC=C(C=C2)OC | COc1ccc(-c2ssc(=O)c2C)cc1 |
CC(CNC(=O)C1=CSC=N1)CN2CCCCC2 | CC(CNC(=O)c1cscn1)CN1CCCCC1 |
COC1=C(C=C(C(=C1)F)C2=NC(=CS2)C=O)F | COc1cc(F)c(-c2nc(C=O)cs2)cc1F |
CC(C)(C1=CC=CC=C1)OC(=O)CCOC2=CC=C(C=C2)C=C | C(CCOc1ccc(C=C)cc1)(OC(C)(C)c1ccccc1)=O |
CCC1(CCC1)N2C(=C(C(=NC2=O)C)CCC(=O)O)C | CCC1(n2c(C)c(CCC(=O)O)c(C)nc2=O)CCC1 |
C1COCC1CCN(CC2=NC=CS2)C3CC34CCNCC4 | C(N(C1CC21CCNCC2)Cc1sccn1)CC1CCOC1 |
CC1CCC(C(C1)N(C)C2CCCCC2)C(=O)O | CC1CCC(C(=O)O)C(N(C)C2CCCCC2)C1 |
CC(C)(C)OC(=O)N1CCC(=CC2=CC3=C(C=C2)OCO3)CC1 | C1C(=Cc2cc3OCOc3cc2)CCN(C1)C(OC(C)(C)C)=O |
CCC1=NC(=CC(=C1)C(=O)O)NCCC2=CC=CO2 | CCc1cc(C(=O)O)cc(NCCc2ccco2)n1 |
CC[NH+](CC(=O)NC1=CC=C(C=C1)Cl)CC(=O)NC(C)(C)C | CC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)NC(C)(C)C |
C1=CC=C(C=C1)C(CC2=CC(=CC(=C2)Br)F)N | NC(Cc1cc(F)cc(Br)c1)c1ccccc1 |
CC1=CC=C(C=C1)CN(C)C(C)CCCNC | CNCCCC(C)N(C)Cc1ccc(C)cc1 |
CC1=CC=C(C=C1)N2C(=O)CSC2(C)C3=CC(=CC(=C3)C)C | C1(CSC(c2cc(C)cc(C)c2)(C)N1c1ccc(C)cc1)=O |
CC(CC(=O)NC1=CN=CC(=C1)C2=CN=C3C(=C2)C=CN3)COC | COCC(C)CC(=O)Nc1cncc(-c2cnc3[nH]ccc3c2)c1 |
CC(C)CC(CCO)CNC(=O)C=CC1=NC2=CC=CC=C2C=C1 | CC(C)CC(CCO)CNC(=O)C=Cc1ccc2ccccc2n1 |
C1C(C2=C(O1)C=C(C=C2)OCC3=NC=CS3)O | OC1COc2cc(OCc3nccs3)ccc21 |
CCNC1CCCCC2=C1C=C(C=C2)CC(C)C | CCNC1CCCCc2ccc(CC(C)C)cc21 |
CC(C)NCC1=CC=CC=C1OCC2=C(C(=CC=C2)F)Cl | CC(C)NCc1ccccc1OCc1cccc(F)c1Cl |
CC(C1=CSC=N1)C2=C(SC3=CC=CC=C32)CCN4CC(C4)O | CC(c1cscn1)c1c(CCN2CC(O)C2)sc2ccccc12 |
CCN1C(=CC(=N1)C)CC(C2CC3=CC=CC=C3S2)O | CCn1nc(C)cc1CC(O)C1Cc2ccccc2S1 |
CC1=NSC(=N1)N2CCN(CC2)C(=O)CNC(=O)C(C(C)C)N | Cc1nsc(N2CCN(C(=O)CNC(=O)C(N)C(C)C)CC2)n1 |
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NCCC(COC)O | COCC(O)CCNC(=O)Nc1cc(C(F)(F)F)ccc1C |
CC1=CC(=CC=C1)N2C=CC(=N2)NC | c1(cc(-n2ccc(n2)NC)ccc1)C |
CCC(C)NC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)F | c1c(ccc(c1)C(=O)NC(C)CC)C(Nc1ccc(cc1)F)=O |
CC(C)CN1C2=CC=CC=C2N=C1C(C)(C)O | n1c2ccccc2n(c1C(O)(C)C)CC(C)C |
C1CC1C(=O)NC2=CC=C(S2)C(=O)N3CC(C3)CO | O=C(Nc1ccc(C(=O)N2CC(CO)C2)s1)C1CC1 |
CC1(CC(CCO1)NC2=NC=NC3=C2SC=C3)C | CC1(C)CC(Nc2ncnc3ccsc23)CCO1 |
CCOC1CC(C1(C)C)(C(=O)NC2CCSC3=C2C=C(C=C3)F)N.Cl | CCOC1CC(N)(C(=O)NC2CCSc3ccc(F)cc32)C1(C)C.Cl |
CC1=C(C(=NN1)C)CCN(C)CC2CC(=O)N(C2)C3=CC=CC=C3 | Cc1n[nH]c(C)c1CCN(C)CC1CC(=O)N(c2ccccc2)C1 |
CC(CC1=CC(=C(C(=C1)Cl)O)Cl)N | c1c(cc(Cl)c(O)c1Cl)CC(C)N |
C1C2CC3CC1CC(C2)C3(C4=NC=CC5=CC=CC=C54)O | OC1(c2nccc3ccccc23)C2CC3CC(C2)CC1C3 |
C1CN(CC1O)CC2=CC=CC=C2CNC3=C(N4C=CC=CC4=N3)C#N | C(N1CCC(O)C1)c1ccccc1CNc1nc2n(cccc2)c1C#N |
CCOC(=O)CC1=NC(=C(C=C1OC)OC)C(F)F | CCOC(=O)Cc1nc(C(F)F)c(OC)cc1OC |
CC1=C(C=C(S1)C(=O)NCC(C)C)S(=O)(=O)N | Cc1sc(C(=O)NCC(C)C)cc1S(N)(=O)=O |
CC(C1=NC(=NO1)CC2CCCCS2(=O)=O)N | C1CS(C(CC1)Cc1nc(on1)C(C)N)(=O)=O |
CC(C(=O)NCC1=CC=CC=C1OC)N(C)CCOC2=CC=CC=C2Cl | COc1ccccc1CNC(=O)C(C)N(C)CCOc1ccccc1Cl |
C=CS(=O)(=O)N(CCO)C1=CC=C(C=C1)NC2=CC=CC=C2 | C=CS(=O)(=O)N(CCO)c1ccc(Nc2ccccc2)cc1 |
COC1=C(C=CC(=C1)CCC2=CC(=CC(=O)O2)O)O | c1c(oc(CCc2cc(OC)c(cc2)O)cc1O)=O |
CN(C)S(=O)(=O)N(C)CC1=CC2=C(C=C1)OCCO2 | CN(C)S(=O)(=O)N(C)Cc1ccc2c(c1)OCCO2 |
CC1=NC(=NO1)CCNC(=O)C2=NN=C(C=C2)N | Cc1nc(CCNC(=O)c2ccc(N)nn2)no1 |
CCCC(CC(=O)O)NC(=O)C1=CC=C(C=C1)COC | CCCC(CC(=O)O)NC(=O)c1ccc(COC)cc1 |
COC1=CC2=C(C(=C1)OC)C(=O)N(C(=O)C2)C3=CC(=C(C=C3)F)Cl | COc1cc2c(c(OC)c1)C(=O)N(c1ccc(F)c(Cl)c1)C(=O)C2 |
C1=CC=C(C(=C1)C(=O)N)OCC#CCNS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F | NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
C1COCCN1C(CNC(=O)C2=NOC(=C2)C3=CC=CS3)C4=CC=CO4 | O=C(NCC(c1ccco1)N1CCOCC1)c1cc(-c2cccs2)on1 |
COC1=CC=C(C=C1)OCC2=NC(=CS2)NC(=O)NN3CCOCC3 | COc1ccc(OCc2nc(NC(=O)NN3CCOCC3)cs2)cc1 |
CCN(CCO)CC(=O)NC1=CC(=NN1C2=CC=CC=C2)C3CC3 | CCN(CCO)CC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 |
CC(CCN1C=COC1=O)Br | CC(Br)CCn1ccoc1=O |
CC1CCN(CC1)C2=NC=C(C=C2)CNCC3=CC=C(O3)C4CC4C | CC1CCN(c2ccc(CNCc3ccc(C4CC4C)o3)cn2)CC1 |
CC(=O)C1=C(C=CC(=C1)O)OCC2=CC=CC=C2 | O(c1c(C(C)=O)cc(O)cc1)Cc1ccccc1 |
CN1C=NC(=C1C2=NC3=CN=CN=C3C2)C4=CC=CC=C4 | Cn1cnc(-c2ccccc2)c1C1=Nc2cncnc2C1 |
CCC1(CN(CCO1)C2=NC=C(C=C2)C(=O)NCC)C | CCNC(=O)c1ccc(N2CCOC(C)(CC)C2)nc1 |
CCCC(C)NC1=CC(=CC=C1)N2C(=NN=N2)C | c1(-n2nnnc2C)cc(NC(CCC)C)ccc1 |
C1CCC2(C1)CC(C3=CC=CC=C3O2)NC4CCC(CC4)CO | C12(CCCC2)Oc2c(cccc2)C(C1)NC1CCC(CC1)CO |
CC(C)CC(=O)NCC(=O)OC(C)(C)C | CC(C)CC(=O)NCC(=O)OC(C)(C)C |
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