smiles stringlengths 11 104 | canonical_smiles stringlengths 10 104 |
|---|---|
CC1=CC(=NC2=NC(=CN12)CN3CCCC4=CC=CC=C43)C | Cc1cc(C)n2cc(CN3CCCc4ccccc43)nc2n1 |
CC1CC(CCN1C(=O)C2=CC(=CC(=C2)Br)Br)C(=O)O | CC1CC(C(=O)O)CCN1C(=O)c1cc(Br)cc(Br)c1 |
COC1=CC=CC(=C1)NC(C2=CC=CC=C2Br)C(=O)O | COc1cccc(NC(C(=O)O)c2ccccc2Br)c1 |
CC(C)(C)C1=CC=C(C=C1)N2CCOC(C2=O)CC3=C(C=CC=C3F)N4CCN(CC4)C | CN1CCN(c2cccc(F)c2CC2OCCN(c3ccc(C(C)(C)C)cc3)C2=O)CC1 |
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)N(C)CCC(C)O | CN(CCC(O)C)C(Nc1c(C(C)C)cccc1C(C)C)=O |
CNCC1=NN=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl | CNCc1ccc(Oc2cccc(Cl)c2Cl)nn1 |
CC1=CN=C(C=C1)NP(C2=CC=CC=C2)C3=CC=CC=C3 | Cc1ccc(NP(c2ccccc2)c2ccccc2)nc1 |
CCN(C1=C(C=C2CCCCC2=N1)C#N)C(C)C | N#Cc1cc2CCCCc2nc1N(C(C)C)CC |
CC1=CC(=CC=C1)CN2CCC(=CC2)C(=O)NC3=CC=CC(=C3)C | Cc1cccc(CN2CC=C(C(=O)Nc3cccc(C)c3)CC2)c1 |
C1CC2=C(C1)SC(=C2)CNCC3=CC=C(O3)Cl | Clc1ccc(CNCc2cc3c(s2)CCC3)o1 |
C1=CC(=CC=C1C(C#N)NC(=O)C2=CC=C(C=C2)OC(F)F)F | N#CC(NC(=O)c1ccc(OC(F)F)cc1)c1ccc(F)cc1 |
CC(C1CCCCC1)NC2=C(C(=CC=C2)Br)COC | COCc1c(Br)cccc1NC(C)C1CCCCC1 |
COC1=C(C=C(C(=C1)CN2CCC3(C2)CCNCC3)SC)OC | COc1cc(CN2CCC3(CCNCC3)C2)c(SC)cc1OC |
C1CC(=CC=C1)CC2=COC=C(O2)CCNCC3CC3 | C1CC1CNCCC1=COC=C(O1)CC1=CC=CCC1 |
CC1=CC=CC=C1CC(C)NC(C)CC2=CC=C(C=C2)F | N(C(Cc1ccccc1C)C)C(C)Cc1ccc(cc1)F |
CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCC3=CC(=CC=C3)Cl | CC1Sc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2NC1=O |
COC1=CC=C(C=C1)C2=C(N3C=C(C=C(C3=N2)Cl)C(F)(F)F)CCN | COc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cn3c2CCN)cc1 |
CC1=C(N=CC=C1)C(C)N2C=NC(=C2C)C3=CC=CC=C3 | c1nc(c(n1C(C)c1ncccc1C)C)-c1ccccc1 |
CC1=C(C=CC(=C1)C2=C(C(=NO2)C(F)(F)F)CN)F | Cc1cc(-c2onc(C(F)(F)F)c2CN)ccc1F |
CC1=CC2=CC(=C(C=C2N1)CC3CCCCN3)F | Cc1cc2cc(F)c(CC3CCCCN3)cc2[nH]1 |
C1CCNC(C1)C2=NC3=C(CCCC3)CC2 | C1CCCC2=C1CCC(C1NCCCC1)=N2 |
CC1=CC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)C3CC3)C)Br | Cc1ccc(OCC(=O)c2cc(C)n(C3CC3)c2C)c(Br)c1 |
CC(C)C1=C(N=C(S1)N)C2=CC=C(C=C2)Br | CC(C)c1sc(N)nc1-c1ccc(Br)cc1 |
CC1(CCC=CC1)C(=O)NC2=CC3=CC=CC=C3N=C2 | C1=CCCC(C1)(C)C(=O)Nc1cnc2c(c1)cccc2 |
CNC(C1=CC=CC2=C1OCC2)C3=CC(=CC(=C3)Br)F | CNC(c1cc(F)cc(Br)c1)c1cccc2c1OCC2 |
CCC1=NC(=CS1)COC(=O)C2=CNC3=CC=CC=C32 | CCc1nc(COC(=O)c2c[nH]c3ccccc23)cs1 |
CC1=C(N=C(S1)CC(C)OC)C2=CC=CC=C2Br | COC(C)Cc1nc(-c2ccccc2Br)c(C)s1 |
C1=CC(=CC(=C1)Br)CNC2=CC(=CC=C2)NC(=O)N | c1(cc(Br)ccc1)CNc1cccc(NC(N)=O)c1 |
C1=CC(=CC=C1C(=O)N)NC(=O)C2=C(C=C(C=C2)Br)S | NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2S)cc1 |
C1CNCCC1=C2C3=C(C(=O)C(C4=CC=CC=C42)O)SC=C3 | O=C1c2sccc2C(=C2CCNCC2)c2ccccc2C1O |
CC(C1CCCC1)NC2=CC=C(C=C2)NC(=O)NC | CNC(=O)Nc1ccc(NC(C)C2CCCC2)cc1 |
CCC(C)O.CC1CC2COCCCCCC1C(C2C)C | CC1CC2COCCCCCC1C(C)C2C.CCC(C)O |
CC1=CC=C(C=C1)OC2CC=C(C=C2)OC3=CC=C(C=C3)C | Cc1ccc(OC2=CCC(Oc3ccc(C)cc3)C=C2)cc1 |
CCC(C)(C)C1CCC2=C(C1)C3=CC(=CC(=C3N2)C)C | CCC(C)(C)C1CCc2[nH]c3c(C)cc(C)cc3c2C1 |
CC1=NN=C(N1CC(C)C)SCC(=O)NC2=C(C=C(C=C2)Br)F | Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1CC(C)C |
CC(C)(C1CCC2(CC1)SCCCS2)O | CC(C)(O)C1CCC2(CC1)SCCCS2 |
C1CC2=CC=CC=C2C1NC(=O)CN3C(=NNC3=S)C4=CC=CS4 | O=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCc2ccccc21 |
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=C2)C3=COC=C3 | C1CN(C=C1c1cocc1)S(=O)(c1ccc(C)cc1)=O |
C1=CC=C(C=C1)C(CS(=O)(=O)CC2=CC=C(C=C2)Cl)Cl | O=S(=O)(Cc1ccc(Cl)cc1)CC(Cl)c1ccccc1 |
CC(C)C1=CC(=CC=C1)NC(=O)C2=CC3=C(C=C2)C=NN3 | O=C(c1ccc2c(c1)[nH]nc2)Nc1cccc(c1)C(C)C |
CC(C)(CN)CN(CC1CCCCC1)CC2=CC=CO2 | C1CCCC(C1)CN(Cc1occc1)CC(CN)(C)C |
C1=C(C(=CC(=C1F)Cl)Cl)C2=CSC(=O)N2CCCC(=O)O | O=C(O)CCCn1c(-c2cc(F)c(Cl)cc2Cl)csc1=O |
C1CC2=C(CC1=N)C=CC(=C2)OCC3=CC=C(C=C3)C(F)(F)F | c1(ccc(cc1)C(F)(F)F)COc1cc2c(CC(=N)CC2)cc1 |
CC1=CC=C(O1)CCNC(=O)C2CCCN(C2)C3CCN(CC3)CC4=CN=CC=C4 | Cc1ccc(CCNC(=O)C2CCCN(C3CCN(Cc4cccnc4)CC3)C2)o1 |
CCC(C)(C)C(C1=C(C=C(C=C1)OC)OC)NCC | CCNC(c1ccc(OC)cc1OC)C(C)(C)CC |
CCCC(CCC)C(=O)NC1=C(C=C(C=C1)F)C#CCO | CCCC(CCC)C(=O)Nc1ccc(F)cc1C#CCO |
C1CCC(=CC1)CC(=O)NC2=CC(=C(C=C2)Br)C(=O)O | O=C(CC1=CCCCC1)Nc1ccc(Br)c(C(=O)O)c1 |
CC(CC1CCCCCN1)NC(C)C(C)(C)C | CC(CC1CCCCCN1)NC(C)C(C)(C)C |
C1=CC=C(C=C1)C=CCSCC2=CC=C(C=C2)C#N | N#Cc1ccc(CSCC=Cc2ccccc2)cc1 |
CCC(C)(C)C(=O)CCC1=CC(=C(C=C1)O)I | CCC(C)(C)C(=O)CCc1ccc(O)c(I)c1 |
CC1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=CC=C(C=C3)OC)C#N | COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 |
CC1=C(NC(=C1C(=O)C)C)C(=O)NCC(C2=CC=CC=C2Cl)N3CCOCC3 | CC(=O)c1c(C)[nH]c(C(=O)NCC(c2ccccc2Cl)N2CCOCC2)c1C |
CC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=CC=C(C=C3)OC)C | COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)cc1 |
CC1=CC(=CC(=C1OC)C)C(C2=CC=CC=C2SC)O | COc1c(C)cc(C(O)c2ccccc2SC)cc1C |
CCN(CC1=CC(=C(C=C1)F)F)C(=O)C(C)(C)C(C)(C)N | CCN(Cc1ccc(F)c(F)c1)C(=O)C(C)(C)C(C)(C)N |
CC1CCC(C1)(C2(CCC(CC2)C(C)C)CN)O | CC1CCC(O)(C2(CN)CCC(C(C)C)CC2)C1 |
CCOC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OCO3 | CCOc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1 |
CC1(CCN(C(=O)O1)C2=CN=C(C=C2)C#CC3=CC=CC=C3)C | c1(ncc(N2CCC(C)(C)OC2=O)cc1)C#Cc1ccccc1 |
CCNC1=NC=C(C(=N1)NC2=C(C=C(C=C2)Cl)F)Br | CCNc1ncc(Br)c(Nc2ccc(Cl)cc2F)n1 |
CC(C)C1=CN=C(S1)C2=NC=C(C=C2)F | C(C)(c1cnc(-c2ncc(cc2)F)s1)C |
CC(C)C1=CC(=CC=C1)C(C(F)(F)F)O | CC(C)c1cccc(C(O)C(F)(F)F)c1 |
CCC=C1C2=C(C=C(C=C2F)F)N(C(=C1OC)C)C | CCC=C1C(OC)=C(C)N(C)c2cc(F)cc(F)c21 |
CC(=C)CC1(CCC(CC1)C2=CC=CC=C2)O | C=C(C)CC1(O)CCC(c2ccccc2)CC1 |
CC1=CC(=C2C=CC=C(C2=N1)OC)NC3=CC=CC=C3C(=O)O.Cl | c1(c(C(=O)O)cccc1)Nc1c2cccc(c2nc(c1)C)OC.Cl |
CCOC(=O)C1=CCC2(C3=CC=CC=C3S(=O)(=O)N2C1)C4=CC=C(C=C4)Cl | CCOC(=O)C1=CCC2(c3ccc(Cl)cc3)c3ccccc3S(=O)(=O)N2C1 |
CC1=COC(=N1)SC2=C(N3C=CSC3=N2)CNCC(C)C | Cc1coc(Sc2nc3sccn3c2CNCC(C)C)n1 |
C1C(CN(C2=CC=CC=C21)CCOC3=CC(=CC=C3)Br)N | NC1Cc2ccccc2N(CCOc2cccc(Br)c2)C1 |
CC1=CC(=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)F)C | N(C(C(=O)Nc1c(C)cc(C)cc1)=O)c1ccc(F)cc1 |
CCC1=CC=C(O1)C2=NC(=C3C=C(SC3=N2)CN4C(CCCC4C)C)N | CCc1ccc(-c2nc(N)c3cc(CN4C(C)CCCC4C)sc3n2)o1 |
CN1C=NN=C1SC2=NC(=CS2)C3=CC=CC=C3 | c1(ccccc1)-c1csc(Sc2n(cnn2)C)n1 |
C1CNC2=C1C=CC(=C2)C3=C(C=CC(=C3F)Br)F | Fc1ccc(Br)c(F)c1-c1ccc2c(c1)NCC2 |
CCCC(=O)NC1CCN(CC1)C(=O)C(C)OC2=CC=C(C=C2)C(C)C | CCCC(=O)NC1CCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1 |
CCC(CC#N)NCC1=CC=C(C=C1)OCC2=CC=CC=C2 | CCC(CC#N)NCc1ccc(OCc2ccccc2)cc1 |
CCC1(CN=C(SC1)NCC(C)C2CC2)CC | CCC1(CC)CN=C(NCC(C)C2CC2)SC1 |
CC(C1=CC=C(C=C1)Cl)N(C)C2=NC=CC(=C2)C(=O)OC | COC(=O)c1ccnc(N(C)C(C)c2ccc(Cl)cc2)c1 |
C1CC(CC=C1)C(=O)NC2=CC=CC(=C2)C3=CC=NN3 | O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CC=CCC1 |
C1CN(C(C2=CC=CN21)C3=CC=CC=C3)CC(=O)NCCC4=CC=CS4 | c1(ccccc1)C1N(CC(NCCc2sccc2)=O)CCn2cccc21 |
CC1=CC(=C(C(=C1)N=NC2=CC=CN2C)OC)C | N(c1c(OC)c(cc(c1)C)C)=Nc1cccn1C |
CC.CC1=C(C(=NC=C1)OC)C2=CC3=C(N2)C=C(C=C3)N(C)C(=O)C(F)F | CC.c12cc(ccc1cc(-c1c(OC)nccc1C)[nH]2)N(C)C(=O)C(F)F |
CCC(C)(C)C1=NN=C(S1)C(C2=CC=CC=C2)NCC | CC(CC)(c1sc(nn1)C(c1ccccc1)NCC)C |
CC1=CC=C(C=C1)OCCCC(=O)NC2=CC=CC=C2Cl | Cc1ccc(OCCCC(=O)Nc2ccccc2Cl)cc1 |
CC1(CC(CCN1C2=CC(=CC=C2)Br)CCN)C | CC1(C)CC(CCN)CCN1c1cccc(Br)c1 |
CC(C)CNCC1=C(C(=CC=C1)Cl)N2CCC(CC2)OC | COC1CCN(c2c(Cl)cccc2CNCC(C)C)CC1 |
COC1=C(C=C(C=C1)F)CSC2=NNC(=N2)CCC3CCCC3 | COc1ccc(F)cc1CSc1n[nH]c(CCC2CCCC2)n1 |
COCCNC(=O)C1=C(C=CC(=C1)NC(=O)C2CCCCC2)N3CCCCC3 | C1CCCN(c2c(C(=O)NCCOC)cc(cc2)NC(=O)C2CCCCC2)C1 |
CC(C)(C(=O)NCCC1=CC(=CC2=C1OCOC2)F)OC3=CC=C(C=C3)Cl | CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1cc(F)cc2c1OCOC2 |
CC1=CC(=C(C=C1)C(=S)N)OC(C)CC(C)C | Cc1ccc(C(N)=S)c(OC(C)CC(C)C)c1 |
CCCNC(C1=C(C=CC(=C1)F)OC)C2=C(N=CS2)C | CCCNC(c1cc(F)ccc1OC)c1scnc1C |
CC(C)CC1=C(C=CC(=C1)C(=O)O)OCC2=CC=CC=C2 | CC(C)Cc1cc(C(=O)O)ccc1OCc1ccccc1 |
CN(C1=CN=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2N | CN(C(=O)c1cc2ccccc2cc1N)c1cccnc1 |
C1=CC(=CC(=C1)F)C2=CC(=C(N=C2)CCl)F | Fc1cccc(-c2cnc(CCl)c(F)c2)c1 |
CCCN1CCC(CC1)NCC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F | C(C)CN1CCC(NCc2ccc(cc2)-c2ccc(cc2)C(F)(F)F)CC1 |
CCCCC(=O)N1C(CSC1CC)C(=O)NC2=CC=CC=C2F | CCCCC(=O)N1C(CC)SCC1C(=O)Nc1ccccc1F |
CC(C)(C)C1=CSC(=N1)C2=CSC(=C2)S(=O)(=O)NCC3CCCCC3 | CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCC3CCCCC3)c2)n1 |
CCCC1=CC(=CC=C1)C2=NC(=NC=C2)NC3=CN(N=C3)C | CCCc1cccc(-c2ccnc(Nc3cnn(C)c3)n2)c1 |
CC(C)C1CCN(CC1)CCC(C2=CC(=CC(=C2)F)F)O | OC(c1cc(F)cc(F)c1)CCN1CCC(CC1)C(C)C |
CCOC(=O)C1=C(SC2=C1SC(=C2)Cl)Cl | CCOC(=O)c1c(Cl)sc2cc(Cl)sc12 |
C1=CC=C2C(=C1)C=CC=C2CSCC(=O)NC3=NC=CS3 | O=C(CSCc1cccc2ccccc12)Nc1nccs1 |
C1=COC(=C1)CC2=CC=C(N2CC3=CC=C(C=C3)Cl)CO | c1oc(cc1)Cc1ccc(CO)n1Cc1ccc(Cl)cc1 |
CCCNC(C)(CCCN1CCCC1C(C)C)C#N | CCCNC(C)(C#N)CCCN1CCCC1C(C)C |
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