smiles stringlengths 11 104 | canonical_smiles stringlengths 10 104 |
|---|---|
CC1=CC=CC=C1NCC2=NC=CC(=C2)Br | Cc1ccccc1NCc1cc(Br)ccn1 |
CC(C)CC(C1=CN=CN1CC2(CCCCC2)C)N | CC(C)CC(N)c1cncn1CC1(C)CCCCC1 |
CCC(C)(CN1CCC2=C(C1C)C=CS2)CO | c12c(ccs1)C(N(CC2)CC(C)(CC)CO)C |
COC1=CC=C(C=C1)C2(CC=CC(=O)C2)C3=CC=CC=C3 | COc1ccc(C2(c3ccccc3)CC=CC(=O)C2)cc1 |
C1CCC(CC1)OC(=O)CC=CC2=CC=CC=C2 | O=C(CC=Cc1ccccc1)OC1CCCCC1 |
CC(C)(C)[Si](C)(C)OCC1=C2C(C(=O)NC2=CC=C1)SC | CSC1C(=O)Nc2cccc(CO[Si](C)(C)C(C)(C)C)c21 |
CCC(C)NC(C1=CC=C(C=C1)F)C(F)(F)F | Fc1ccc(cc1)C(C(F)(F)F)NC(C)CC |
COC1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)N3CCNCC3 | c1c(Cl)cc(Cl)c(C(N2CCNCC2)c2ccc(OC)cc2)c1 |
CCCNC(C1CCCCC1)C2=CN(N=C2CC)C | C(C)c1nn(cc1C(C1CCCCC1)NCCC)C |
CC(C)(C)OC(=O)N1CC(C(C1CO[Si](C)(C)C(C)(C)C)O)C2=CC=CC=C2 | CC(C)(C)OC(=O)N1CC(c2ccccc2)C(O)C1CO[Si](C)(C)C(C)(C)C |
CCNC(C1=C(C=NC=C1)C)C2=CC(=CC(=C2)OC)OC | CCNC(c1cc(OC)cc(OC)c1)c1ccncc1C |
CN(C)C(=O)C1=C(C=C(C=C1)NC(=O)C2CCCN2C(=O)C34CC5CC(C3)CC(C5)C4)Cl | C1C2CC3CC1CC(C2)(C3)C(N1CCCC1C(=O)Nc1ccc(C(N(C)C)=O)c(Cl)c1)=O |
C1=CN=CC=C1C(=S)NC2=C(N=CS2)Br | S=C(Nc1scnc1Br)c1ccncc1 |
CCC1=C(C=CC(=C1C2=CC=CC=C2)S)O | Sc1c(-c2ccccc2)c(c(cc1)O)CC |
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=CS3)C(=O)OCC4=CC=CC=C4 | CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)C2=C(CC(C)(C)CC2=O)N1 |
CC1=NC=C(C=N1)CCN2C3=C(CNCC3)C4=C2C=CC(=C4)C(C)C | Cc1ncc(CCn2c3c(c4cc(C(C)C)ccc42)CNCC3)cn1 |
CC1=CC(=NO1)COC2=C(C=C(C=C2Br)CNC)OC | CNCc1cc(Br)c(OCc2cc(C)on2)c(OC)c1 |
COC1=C(C=C(C=C1)CNC(=O)CC2=CC(=C(C=C2)OC)Cl)OC | COc1ccc(CC(=O)NCc2ccc(OC)c(OC)c2)cc1Cl |
CCCN1C(=CC(=N1)C2=CC=C(C=C2)Cl)C(=O)O | CCCn1nc(-c2ccc(Cl)cc2)cc1C(=O)O |
COC1=C(C=C(C(=C1)NCC2=CC=CS2)N)F | COc1cc(NCc2cccs2)c(N)cc1F |
C1C(=CC2=CC(=C(C=C2)O)O)SCN1CC3=CC(=CC=C3)Br | Oc1ccc(C=C2CN(Cc3cccc(Br)c3)CS2)cc1O |
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4C=CN=CC4(Cl)Br | O=C(NCC12CC3CC(CC(C3)C1)C2)C1C=CN=CC1(Cl)Br |
CCC1=CC(=C(S1)N)C2=NC(=NO2)C3CCC(CC3)C | CCc1cc(-c2nc(C3CCC(C)CC3)no2)c(N)s1 |
C1CC2=CC=CC=C2N(C1)C(=O)C3(CC3)C(=O)NC4=CC=CC=C4 | O=C(Nc1ccccc1)C1(C(=O)N2CCCc3ccccc32)CC1 |
CC1=CC(=C(C=C1)N)C(=O)NC(C)CC2=CC=C(C=C2)Cl | Cc1ccc(N)c(C(=O)NC(C)Cc2ccc(Cl)cc2)c1 |
CCC(C)C1=CC=C(C=C1)NC(=O)CN(C)CC2=C(C(=CC=C2)OC)OC | CCC(C)c1ccc(NC(=O)CN(C)Cc2cccc(OC)c2OC)cc1 |
CC1=CC=C(O1)C(C(C)N)N2CCCC(CC2)(C)C | Cc1ccc(C(C(C)N)N2CCCC(C)(C)CC2)o1 |
CCOC(=O)CC1(C(=CC(=O)O1)C2=CC=CC=C2)C3=CC=CC=C3 | CCOC(=O)CC1(c2ccccc2)OC(=O)C=C1c1ccccc1 |
CC1=NN(C2=NC=C(C(=C12)Cl)C(=O)NC(C)(C)C)C3=CC=C(C=C3)F | Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)NC(C)(C)C)c(Cl)c12 |
CCCNCC1=CC(=C(C=C1)OCCCC#N)Cl | C(CCC#N)Oc1ccc(cc1Cl)CNCCC |
C1=CC=C(C=C1)CN=NC2=CC=CC=C2C(=O)O | N(=Nc1ccccc1C(O)=O)Cc1ccccc1 |
CCC(C)N1C=CC(=N1)CC(C2=CN=C(C=C2)C)NCC | CCNC(Cc1ccn(C(C)CC)n1)c1ccc(C)nc1 |
C1COCC(N1CC2=CN=C(C=C2)Cl)CC(C3=CC=CS3)O | OC(CC1COCCN1Cc1ccc(Cl)nc1)c1cccs1 |
CC(C(C1=CC=CC=C1)N)C(=O)N2CCCCCCC2.Cl | CC(C(=O)N1CCCCCCC1)C(N)c1ccccc1.Cl |
CC(C)(C)NCC1=NN=C(O1)NC2=C(C=C(C=C2F)F)F | CC(C)(C)NCc1nnc(Nc2c(F)cc(F)cc2F)o1 |
CC1=CC=CC=C1OCC(=O)NC2=NC3=CC=CC=C3N2CC=C | C=CCn1c(NC(=O)COc2ccccc2C)nc2ccccc21 |
CCNC(CC1=C(C=CC=C1C)C)C2=C(C=C(C=C2)F)Br | CCNC(Cc1c(C)cccc1C)c1ccc(F)cc1Br |
CNCC1(CCC1)CN(C)CC2=CC=C(S2)Br | CNCC1(CN(C)Cc2ccc(Br)s2)CCC1 |
CCC1=NC(=C(C(=N1)OCC2=CC=C(C=C2)Cl)C)NC | CCc1nc(NC)c(C)c(OCc2ccc(Cl)cc2)n1 |
CC(C)CN1C(=CC=C(C1=O)CC#N)C2=CC=C(C=C2)OC | COc1ccc(-c2ccc(CC#N)c(=O)n2CC(C)C)cc1 |
C1C(N=C(N1C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl)(C(=O)O)O | O=C(O)C1(O)CN(c2ccc(Cl)cc2)C(c2ccccc2Cl)=N1 |
C1COC2=CC=CC=C2C1CC=CC3=CC=CC=C3 | C(=Cc1ccccc1)CC1CCOc2ccccc21 |
CC1=CC(=NN1C2=CC=CC=C2)C(=O)N(C)C3=CC4=C(C=C3)OCO4 | Cc1cc(C(=O)N(C)c2ccc3c(c2)OCO3)nn1-c1ccccc1 |
CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C=CC2=C(C=CC=C2Cl)Cl | CC(NC(=O)C=Cc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)N(C)C)cc1 |
CCC1(CCN(CC1)CC(C)(C)CNC2CC2)C | CCC1(C)CCN(CC(C)(C)CNC2CC2)CC1 |
CC1(CN(CCC1N)C(=O)C2=CC=C(C=C2)Br)C.Cl | c1(Br)ccc(cc1)C(=O)N1CC(C(CC1)N)(C)C.Cl |
C1=CC=C(C=C1)C(=O)NC(=CC2=C(C=CC=C2Cl)Cl)C(=O)O | O=C(O)C(=Cc1c(Cl)cccc1Cl)NC(=O)c1ccccc1 |
CC(C)(C)OC(=O)N1C2=C(C=C1C(=O)OC)C(=CC=C2)OC | COC(=O)c1cc2c(OC)cccc2n1C(=O)OC(C)(C)C |
CC1CCCCC1(C2=NC3=C(S2)C=NC=C3)O | CC1CCCCC1(O)c1nc2ccncc2s1 |
C1CCC2(C1)CN=C(SC2)NCCCC3CC3 | C1C2(CCC1)CN=C(NCCCC1CC1)SC2 |
CC(CC(=O)NCC1(CCOCC1)C2=CC=CC=C2Cl)C3CCCNC3.Cl | CC(CC(=O)NCC1(c2ccccc2Cl)CCOCC1)C1CCCNC1.Cl |
CCCCCC1=NC=C(C=C1)C2CCCN2C | C1CCN(C1c1cnc(CCCCC)cc1)C |
CC1=CCC=CC(=C1)CC(=O)CC(=O)NC2=CC=CC=C2 | CC1=CCC=CC(CC(=O)CC(=O)Nc2ccccc2)=C1 |
C1C2=C(C=CC(=C2)C(=O)NCC3=CC(=CC=C3)O)SC4=CC=CC=C4C1=O | O=C(NCc1cccc(O)c1)c1ccc2c(c1)CC(=O)c1ccccc1S2 |
CC1=NC(=CN1C2=CC=CC=C2)CCNC(=O)CC(C)(C)C | Cc1nc(CCNC(=O)CC(C)(C)C)cn1-c1ccccc1 |
CCNCC1=C(C=CC=C1F)OC2=C(N(N=C2C)C)C | CCNCc1c(F)cccc1Oc1c(C)nn(C)c1C |
C1=CC(=C(C(=C1C#N)Br)F)SC2=NC=CN2 | N#Cc1ccc(Sc2ncc[nH]2)c(F)c1Br |
CCNC1=NC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)N | CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1 |
CC(C1=CC=C(C=C1)F)NC(=O)C2CC(=O)N(C2)C3=CC=C(C=C3)OC | COc1ccc(N2CC(C(=O)NC(C)c3ccc(F)cc3)CC2=O)cc1 |
CC(C1=CC(=CC=C1)Cl)N(C)C2=C(C(=CC=C2)F)C(C)N | CC(N)c1c(F)cccc1N(C)C(C)c1cccc(Cl)c1 |
CC1CN(CCC1N2C3=C(C=C(C=C3)C)NC2=S)C | C1(n2c3ccc(cc3[nH]c2=S)C)C(C)CN(C)CC1 |
C1C(CC2=CC=CC=C21)OC3=CC=C(C=C3)CCC(=O)O | O=C(O)CCc1ccc(OC2Cc3ccccc3C2)cc1 |
C1=CC(=CC=C1COC2=C(C=C(C=C2Cl)Cl)CN)I | NCc1cc(Cl)cc(Cl)c1OCc1ccc(I)cc1 |
C1CCCN(CC1)C(=O)C2=CC3=C(S2)CCC(C3)C(=O)NCC4=CN=CC=C4 | O=C(NCc1cccnc1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1 |
C1=CC=C(C=C1)C2=NC(=NN2C3=CC=C(C=C3)F)Cl | Fc1ccc(-n2nc(Cl)nc2-c2ccccc2)cc1 |
CC(C)COC1=CC=CC(=C1)CNC2=CC=C(C=C2)C(C)(C)C | CC(C)COc1cccc(CNc2ccc(C(C)(C)C)cc2)c1 |
CC(CC1=NC2=C(S1)CCCC2CNC(C)(C)C)OC | COC(C)Cc1nc2c(s1)CCCC2CNC(C)(C)C |
CN1CC2=C(C=CC(=C2)C(=O)C3=CC(=CC=C3)F)NC1=O | CN1Cc2cc(C(=O)c3cccc(F)c3)ccc2NC1=O |
CCOC1=CC=CC(=C1)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4O3 | CCOc1cccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 |
CCSC1=NC=C(C=C1)NC(=O)C2=CC=C(S2)CN3CCCCC3 | CCSc1ccc(NC(=O)c2ccc(CN3CCCCC3)s2)cn1 |
C1CC(C1)CNCC2=CC=CC3=C2NC=C3 | c1cc(CNCC2CCC2)c2[nH]ccc2c1 |
C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)OC(F)F)CC3=CC=NC=C3 | N1(CCN(CCC1)Cc1ccncc1)C(=O)c1ccc(cc1)OC(F)F |
CCSC1CCCC1NC2=C(C=CC=C2C(=S)N)C | CCSC1CCCC1Nc1c(C)cccc1C(N)=S |
CN(C1CCC1)C(CN)C2=CC3=C(C(=C2)Br)OCCCO3 | CN(C1CCC1)C(CN)c1cc(Br)c2c(c1)OCCCO2 |
COC1=CC=C(C=C1)C2=NC(=NC=C2)C3=CC4=C(C=C3)OCO4 | COc1ccc(-c2ccnc(-c3ccc4c(c3)OCO4)n2)cc1 |
CCC1=CC=C(C=C1)C(C)NC(=O)N(CC)CC(C)(C)O | O=C(N(CC(C)(C)O)CC)NC(C)c1ccc(CC)cc1 |
CCCCCC1=C(C2=CC=CC=C2N1)OC(C)C(C)O | CC(Oc1c2c([nH]c1CCCCC)cccc2)C(C)O |
CC(C)C1=C(C(=NC=C1)C(C)C)C2(C3=CC=CC=C3CC2(C)C)F.C(=O)N | CC(C)c1ccnc(C(C)C)c1C1(F)c2ccccc2CC1(C)C.NC=O |
C1CC1CNC2CCN(CC2)S(=O)(=O)C3=CC4=CC=CC=C4C=C3.Cl | Cl.c1cc2cc(ccc2cc1)S(N1CCC(CC1)NCC1CC1)(=O)=O |
CCCCN1C2=C(C=C(S2)C(=O)O)C(=N1)C(C)(C)C | c12c(n(nc2C(C)(C)C)CCCC)sc(C(=O)O)c1 |
CC(C1=NC2=C(C=CC=C2C(F)(F)F)C(=N1)Cl)NC | c1c(c2c(c(Cl)nc(n2)C(C)NC)cc1)C(F)(F)F |
CC(C)CCNC(=O)CC1=NOC(=C1)C2=CC=CC=C2 | CC(C)CCNC(=O)Cc1cc(-c2ccccc2)on1 |
C1CN(CCC1OCCCl)C2=CC=NC3=CC=CC=C32 | ClCCOC1CCN(c2ccnc3ccccc23)CC1 |
CCC1CC(=O)N(C1)CC2=C(C=C(C=C2)F)Br | CCC1CC(=O)N(Cc2ccc(F)cc2Br)C1 |
CC1(CCCO1)C(C2=CC3=C(O2)C=CC(=C3)F)NC | c12c(cc(cc2)F)cc(C(NC)C2(C)CCCO2)o1 |
CC(C)C1=CC2=C(S1)CCC2C(C)N | CC(C)c1cc2c(s1)CCC2C(C)N |
CC1=C(C=NC=C1)NC2=NC(CS2)CC(C)C | Cc1ccncc1NC1=NC(CC(C)C)CS1 |
CC1=CC(=CC=C1)OC2CCCC(C2)(C#N)NC3CC3 | Cc1cccc(OC2CCCC(C#N)(NC3CC3)C2)c1 |
CC1=CC(=C(C=C1)OC)C(C2CC2)(C(F)(F)Cl)O | COc1ccc(C)cc1C(O)(C1CC1)C(F)(F)Cl |
CC(C)NC1=NC=CC(=C1)C(=O)NC2=CC=CC3=CC=CC=C32 | N(c1cccc2c1cccc2)C(=O)c1ccnc(NC(C)C)c1 |
CCCC1=C(N2C=C(C=CC2=N1)Br)NC3CCCCC3 | CCCc1nc2ccc(Br)cn2c1NC1CCCCC1 |
CC(C)C1=NC2=C(N1CCCN3CCCC3)C(=O)C(=O)C4=CC=CC=C42 | CC(C)c1nc2c(n1CCCN1CCCC1)C(=O)C(=O)c1ccccc1-2 |
CNC(CCC1CCCO1)C2=C(C=CC(=C2)F)C(F)(F)F | CNC(CCC1CCCO1)c1cc(F)ccc1C(F)(F)F |
CCC1=CC=C(C=C1)N(C)CC(=O)C2=C(C=CC(=C2)C)C | O=C(c1cc(C)ccc1C)CN(c1ccc(CC)cc1)C |
CN1CCN(CC1)C2CCCC3=C2C=C(C=C3)C4=CC(=CC=C4)OC | COc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)CCC3)c1 |
C1COC2C1C(SCC2)C3=CC=C(C=C3)Cl | Clc1ccc(C2SCCC3OCCC32)cc1 |
CCOC1=CC(=CC(=C1)NCC2=CC(=CC=C2)C#N)N | CCOc1cc(N)cc(NCc2cccc(C#N)c2)c1 |
CCC1=CC=CC=C1N2CCN(C2C(C)(C)C)C3=CC=CC=C3CC | CCc1ccccc1N1CCN(c2ccccc2CC)C1C(C)(C)C |
CN1C(=CC(=N1)C(F)(F)F)CNCC2=CC(=CC(=C2)F)F | Cn1nc(C(F)(F)F)cc1CNCc1cc(F)cc(F)c1 |
CCC1=CC=C(S1)C(C2CCCCCCC2)O | CCc1ccc(C(O)C2CCCCCCC2)s1 |
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