smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CC(=O)CCN1CCCC1COC.COC | COC.COCC1CCCN1CCC(C)=O |
C1CC(=O)N(C1=O)C2=NC3=C(S2)CNCC3 | O=C1CCC(=O)N1c1nc2c(s1)CNCC2 |
CCCC(CC)NCCC1=C(ON=C1C)C | CCCC(CC)NCCc1c(C)noc1C |
CCNC1=NC=CC(=C1)NCC2=CC=C(C=C2)S(=O)(=O)C | c1c(ccc(CNc2ccnc(NCC)c2)c1)S(=O)(C)=O |
CC(C)(C)OC(=O)C(C)(C)ON1C2CCC(N(C2)C1=O)C#N | CC(C)(C)OC(=O)C(C)(C)ON1C(=O)N2CC1CCC2C#N |
C1=CC=C(C(=C1)CNC2=NC=NC(=C2)NCC#N)F | N#CCNc1cc(NCc2ccccc2F)ncn1 |
CC1=CC(=NC(=N1)C(C)C)N2CCN(CC2)CC3=NC(=NO3)CS(=O)(=O)C | c1(C)nc(nc(c1)N1CCN(CC1)Cc1nc(no1)CS(=O)(C)=O)C(C)C |
CC1=C(C=CC(=C1)C(=O)O)OCC(=O)N2CCN(CC2)CCC(C)(C)C | C(N1CCN(CCC(C)(C)C)CC1)(COc1ccc(C(O)=O)cc1C)=O |
CC(=O)C1=CC(=NN1)C2=CC=C(C=C2)OC3=CC=CC=N3 | O(c1ccc(cc1)-c1n[nH]c(C(=O)C)c1)c1ccccn1 |
CCCOC1=CC=C(C=C1)C=CC(=O)NC2=C(N=C(C=C2)N3CCCC3)C | CCCOc1ccc(C=CC(=O)Nc2ccc(N3CCCC3)nc2C)cc1 |
CC1=NC=CC(=N1)N2CCN(CC2)C3=NC(=CS3)C4=CC=CC=C4 | Cc1nccc(N2CCN(c3nc(-c4ccccc4)cs3)CC2)n1 |
CC1C(=O)C(C(=O)N1CCOC)C2=C(C=C(C=C2C)C)C | COCCN1C(=O)C(c2c(C)cc(C)cc2C)C(=O)C1C |
C1CC(C1)CCOC(=O)C2=C(C=CC(=C2F)S(=O)(=O)N)F | NS(=O)(=O)c1ccc(F)c(C(=O)OCCC2CCC2)c1F |
CCC(C(=O)NC1=CC=CC=C1C2CN(CC3=C2C=C(C=C3Cl)Cl)C)N | CCC(N)C(=O)Nc1ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21 |
CCC(CC)C1=C(ON=C1C2=CCCC=C2)C | CCC(CC)c1c(C2=CCCC=C2)noc1C |
CC1=C(C(=CC=C1)C)NC(=O)CN(C)C(=O)C2=C(C=CC(=C2)OC)O | Oc1c(cc(cc1)OC)C(=O)N(CC(Nc1c(cccc1C)C)=O)C |
C1=CC=C(C(=C1)C#N)NC2=NC(=NC(=N2)Cl)N3C=CN=C3 | N#Cc1ccccc1Nc1nc(Cl)nc(-n2ccnc2)n1 |
CNC(CC1C2C(CN1C)C3CCN2CC3)C(=O)O | CNC(CC1C2C(CN1C)C1CCN2CC1)C(=O)O |
CC1=CC(=C(C=C1)OC)C(C2CNC2)N(C)C | COc1ccc(C)cc1C(C1CNC1)N(C)C |
COC1=CC=CC=C1N2CCN(CC2)CN3C(=C4CCCCN4C3=O)O | COc1ccccc1N1CCN(Cn2c(O)c3n(c2=O)CCCC3)CC1 |
C#CCC(C1=CC(=C(C=C1)Cl)Br)N | C#CCC(N)c1ccc(Cl)c(Br)c1 |
CC1=C(C=CC(=C1)F)CN2C=C(N=N2)CO | Cc1cc(F)ccc1Cn1cc(CO)nn1 |
C1=CSC(=C1)CC(C2=C(C=C(C=C2)Br)Cl)N | NC(Cc1cccs1)c1ccc(Br)cc1Cl |
CC1=C(N=C2C(=N1)C(=NC(=N2)NC(C)(C)C)Cl)C | Cc1nc2nc(NC(C)(C)C)nc(Cl)c2nc1C |
CCC(C1=CC=CC=C1O)NC2=CC(=C(C=C2C)F)Br | CCC(Nc1cc(Br)c(F)cc1C)c1ccccc1O |
CC=CCN1C=NC(=CC1=O)C(F)(F)F | CC=CCn1cnc(C(F)(F)F)cc1=O |
COC1=C(C=C(C=C1)N(C2CCS(=O)(=O)C2)C(=O)CCl)Cl | COc1ccc(N(C(=O)CCl)C2CCS(=O)(=O)C2)cc1Cl |
CN(C)C1=CC=CC(=C1)C(=O)NC2CCN(C2)C3=NC=C(C=C3)C(F)(F)F | CN(C)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)C2)c1 |
CC1=C(C(N2C(=NC=N2)N1)C3=CC=C(O3)Br)C(=O)N | CC1=C(C(N)=O)C(c2ccc(Br)o2)n2ncnc2N1 |
C1CN(CCC1N2CCC(CC2)OC3=CC=CC=C3F)C(=O)NC45CC6CC(C4)CC(C6)C5 | O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1 |
CN1CCC(CC1)N(CC2CCOC2)C(=O)C3=CC=CC=C3F | CN1CCC(N(CC2CCOC2)C(=O)c2ccccc2F)CC1 |
CC(C)C1=NC(=CO1)C(=O)NC2=CC(=C(C=C2)F)Cl | CC(C)c1nc(C(=O)Nc2ccc(F)c(Cl)c2)co1 |
CC(C)(C)N(C(C1=CC=CC=C1F)C(=O)N(C)OC)C(=O)O | CON(C)C(=O)C(c1ccccc1F)N(C(=O)O)C(C)(C)C |
CC1=NN=C(C=C1)C(=O)NC2=CC=C(C=C2)OC | COc1ccc(NC(=O)c2ccc(C)nn2)cc1 |
CC(=O)NC1CCN(C1)C(=O)C2=CC=CC(=C2)C3=CNC(=C3)C(=O)OC | COC(=O)c1cc(-c2cccc(C(=O)N3CCC(NC(C)=O)C3)c2)c[nH]1 |
CCC(C)C(=O)N1CCCC(C1)C(=O)NCC2=CC=C(C=C2)C(=O)O | N1(CC(C(NCc2ccc(cc2)C(O)=O)=O)CCC1)C(C(C)CC)=O |
CCC(CC1=NC2=CC3=C(C=C2N1)OCCCO3)CN | CCC(CN)Cc1nc2cc3c(cc2[nH]1)OCCCO3 |
CC1CC2=C(O1)C(=CC(=C2)Br)CC(C(=O)O)N | CC1Cc2cc(Br)cc(CC(N)C(=O)O)c2O1 |
C1C=NN(C1=O)C2=CC=CC=C2Br | O=C1CC=NN1c1ccccc1Br |
CC1=C(C(=CC=C1)OC)N2C(=NN=C2C3=NC(=CC=C3)OC(C)F)C | COc1cccc(C)c1-n1c(C)nnc1-c1cccc(OC(C)F)n1 |
CC(C)C(C#N)C(=O)N(C)C(C)C1=CC=CC=C1F | CC(C)C(C#N)C(=O)N(C)C(C)c1ccccc1F |
CC(C)C(=O)N1CC2CCCC(C2C1)N.Cl | C(C)(C(=O)N1CC2C(C1)CCCC2N)C.Cl |
C1COCC(N1CC2=NC3=CC=CC=C3N2)CC(=O)N4CCSCC4 | O=C(CC1COCCN1Cc1nc2ccccc2[nH]1)N1CCSCC1 |
CC(C1=CC=CC=C1Br)NCC2=CCN(CC2)C(=O)OC(C)(C)C | CC(NCC1=CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1Br |
CCC1=C(SC(=N1)C2=CC(=NC=N2)OC)CNCC | COc1cc(-c2nc(c(CNCC)s2)CC)ncn1 |
C1CC(C(C1)N(CC2=CC=CO2)C3CC3)N | c1(CN(C2CCCC2N)C2CC2)occc1 |
CC(C)N1CC2=C(C3=C1C=C(C=C3)Br)NN=C2 | c12c(N(Cc3c-2[nH]nc3)C(C)C)cc(cc1)Br |
CC1(OCCO1)CCOC2=CC=CC3=C2N=CC=C3 | CC1(CCOc2cccc3cccnc23)OCCO1 |
C1=CC(=C(C=C1C#N)F)C(=O)OCC(=O)NC2=C(C=C(C=C2)Br)F | N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)c(F)c1 |
CCC1=[N+](C(=CN1)OC)C.C(=O)(C(F)(F)F)[O-] | CCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F |
CCCN1C(=C(C(=N1)C)C2CC(NN2)C(=O)NC3=CC4=C(CCCN4C)C=C3)C | c1(c(C)n(CCC)nc1C)C1CC(NN1)C(=O)Nc1cc2N(C)CCCc2cc1 |
CC1=CC(=CC=C1)NC(=O)CNCC2(CCC2)SC | CSC1(CNCC(=O)Nc2cccc(C)c2)CCC1 |
CC1=CC=CC=C1N2C3=C(C=N2)C(=O)NC(=N3)CC4CCCCC4 | Cc1ccccc1-n1ncc2c(=O)[nH]c(CC3CCCCC3)nc21 |
C1CC2CN(CCC1N2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4 | O=C(C(c1ccccc1)c1ccccc1)N1CCC2CCC(C1)N2 |
CC1=CC=C(C=C1)S(=O)(=O)N2C3CCC2CC(C3)(C4=CN=C(N=C4OC)OC)O | COc1ncc(C2(O)CC3CCC(C2)N3S(=O)(=O)c2ccc(C)cc2)c(OC)n1 |
C=C(C1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC=C2)C(=O)N | S(=O)(c1cccc(C(=C)C(=O)N)c1)(=O)Nc1ccccc1 |
CC1=CC(=CC(=C1)F)NC(=O)C2(CCCC2)CN.Cl | Cc1cc(F)cc(NC(=O)C2(CN)CCCC2)c1.Cl |
C1=CC(=CC(=C1)Cl)NCCO.Cl | Cl.C(CNc1cc(Cl)ccc1)O |
CCC1=C(C=C(S1)C(=O)NNC(=O)C2=CC=CO2)C | CCc1sc(C(=O)NNC(=O)c2ccco2)cc1C |
CCCOC1=CC=C(C=C1)C2NC(C(=O)N2C)(C)CC | N1(C(NC(CC)(C)C1=O)c1ccc(cc1)OCCC)C |
C1COCCN1CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)C#N | C(=O)(Nc1nc2c(s1)cc(C#N)cc2)NCCN1CCOCC1 |
C1CNCCC1(CC2=CN=C(N2)C3=CC=CC=C3)C4=CC=CC=N4.Cl.Cl | Cl.Cl.c1ccc(-c2ncc(CC3(c4ccccn4)CCNCC3)[nH]2)cc1 |
CC1CN(CC(N1)C)C(=O)CC2=CN3C=CC=CC3=N2 | CC1CN(C(=O)Cc2cn3ccccc3n2)CC(C)N1 |
CC1=CC(=NO1)C(=O)N2CCC(CC2)(OC)OC | COC1(OC)CCN(C(=O)c2cc(C)on2)CC1 |
CN(C)C1CCN(C1)CC2=CC=C(C=C2)C3=CC(=C(N=C3)N)C(=O)N | CN(C)C1CCN(Cc2ccc(-c3cnc(N)c(C(N)=O)c3)cc2)C1 |
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)S(=O)(=O)C | Cc1ccc(S(=O)(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1 |
CCOC1=CC=C(C=C1)N2C(=C(C(=N2)C)CNC)C | CCOc1ccc(-n2nc(C)c(CNC)c2C)cc1 |
CCC(C)N(CCOC)CC1CCCC(C1=O)(C)C | CCC(C)N(CCOC)CC1CCCC(C)(C)C1=O |
C1C(C2=CC=CC=C21)CNC(=O)C3=C(C=C(C=C3)N)F | c12c(CC1CNC(c1ccc(N)cc1F)=O)cccc2 |
CC1=CC(=C2C(=C1)C(=C(N2)CCNC)Br)C | Cc1cc(cc2c1[nH]c(c2Br)CCNC)C |
CC(C)(C)CC1=CC(=CC=C1)C(=O)N2CCC3=CC=CC=C3C2 | c1(cc(ccc1)CC(C)(C)C)C(N1Cc2ccccc2CC1)=O |
CC(C1=CC(=C(C=C1)Cl)Cl)NCC(C)(C)C2=CC=CS2 | CC(NCC(C)(C)c1cccs1)c1ccc(Cl)c(Cl)c1 |
CC(C)C1=C2C(=NN1C)COC(=CN(C)C)C2=O | CC(C)c1c2c(nn1C)COC(=CN(C)C)C2=O |
CCCN(CC(=O)O)C(=O)N(CCC#N)C1=CC=CC=C1 | CCCN(CC(=O)O)C(=O)N(CCC#N)c1ccccc1 |
COC1=CC=C(C=C1)SCC(=O)NC2=CC=CC=C2OC(F)F | COc1ccc(SCC(=O)Nc2ccccc2OC(F)F)cc1 |
CCC.CCC1=CC(=CC(=C1)OCF)CCCCN | CCC.CCc1cc(CCCCN)cc(OCF)c1 |
C1=CC(=C(C=C1Br)C(=O)N)Br | Brc1ccc(Br)c(C(N)=O)c1 |
CC1(CCC(=O)NC1)CC2OCCO2 | C1(NCC(C)(CC1)CC1OCCO1)=O |
CN(CC1=CC=C(C=C1)OC(F)(F)F)C(=O)C2CCNCC2 | CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)C1CCNCC1 |
COC1=CC=C(C=C1)NCCC2CCCO2 | COc1ccc(NCCC2CCCO2)cc1 |
CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)F)F)F | Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1F |
C1CC(C1)CCOC2=NC(=CN3C2=NC=C3)Br | Brc1cn2ccnc2c(OCCC2CCC2)n1 |
CN1C=CC(=N1)N2C3=C(C=CC(=C3)Cl)N=C2N | Cn1ccc(-n2c(N)nc3ccc(Cl)cc32)n1 |
CCNC(C)C1=C(C=C(C=C1)F)OCC#CC | CC#CCOc1cc(F)ccc1C(C)NCC |
CCOC1=CC=CC(=N1)N(C)CCC(=O)OC | CCOc1cccc(N(C)CCC(=O)OC)n1 |
CCN1CCN(CC1)C(=O)C2=CC=CC=C2OCC(=O)N | CCN1CCN(C(=O)c2ccccc2OCC(N)=O)CC1 |
C1=CC=C(C=C1)C2=C(N(N=N2)C3=CC=CC=C3)C(=O)O.[Ag] | O=C(O)c1c(-c2ccccc2)nnn1-c1ccccc1.[Ag] |
CC1=CC(=CC=C1)COC2CC(CNC2)CC3=CC=CC=C3 | C(OC1CNCC(Cc2ccccc2)C1)c1cc(C)ccc1 |
CC(C)(C1=NC=CN1)NC(=O)CC2CC3CCC2C3 | CC(C)(NC(=O)CC1CC2CCC1C2)c1ncc[nH]1 |
CC1=CC(=CC(=C1C)S(=O)(=O)N(C)C)C(=O)NCC2=CN=C(S2)C | Cc1ncc(CNC(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)s1 |
C1=CC(=CC(=C1)Br)C(=O)NC2=C(C=C(C(=C2)C(=O)N)Cl)Cl | NC(=O)c1cc(NC(=O)c2cccc(Br)c2)c(Cl)cc1Cl |
CC1C(CNO1)CSCC(=O)NC2CCC3C(C2)CCO3 | CC1ONCC1CSCC(=O)NC1CCC2OCCC2C1 |
C1=CC=NC(=C1)CNC2=CN=NC(=N2)NCC3=CC=CO3 | c1ccc(CNc2cnnc(NCc3ccco3)n2)nc1 |
CCOC(=O)C(C1CCOC1)NCC2CCCO2 | CCOC(=O)C(NCC1CCCO1)C1CCOC1 |
CN(CCC1CCCC1(C#N)N)CC(F)F | C1(C#N)(C(CCN(CC(F)F)C)CCC1)N |
CC1=NC(=NN1)N=NC2=CC=CC=C2 | Cc1nc(N=Nc2ccccc2)n[nH]1 |
CC1(CCCN(C1)C(=O)C2=CN=C(C=C2)C(F)(F)F)C(=O)O | CC1(C(=O)O)CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1 |
C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)OCCC(=O)O | O=C(O)CCOc1ccc2nc(-c3ccccc3)oc2c1 |
COC(=O)C1=CNC(=CSC1=CC2=CC3=C(S2)CCOC3)C(=O)O | COC(=O)C1=CNC(C(=O)O)=CSC1=Cc1cc2c(s1)CCOC2 |
CC1=C(C=NN1)S(=O)(=O)NCC2=CC=CC=C2OC(F)F | Cc1[nH]ncc1S(=O)(=O)NCc1ccccc1OC(F)F |
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