smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
C1CSCC1C(C2=CC(=C(C=C2)F)C(F)(F)F)O | FC(F)(F)c1c(ccc(c1)C(O)C1CSCC1)F |
CCN(C)C(=O)CC1(CCNC1)C(=O)N(C)CC | CCN(C)C(=O)CC1(C(=O)N(C)CC)CCNC1 |
CC1(CCCN(CC1)CC2=NC=C(C=C2)Br)C | CC1(C)CCCN(Cc2ccc(Br)cn2)CC1 |
CCC(CC)(CNC(=O)C1=CC(=NC=C1)N2CCN(CC2)C)N | CCC(N)(CC)CNC(=O)c1ccnc(N2CCN(C)CC2)c1 |
CC(CCSCC1=CC(=C(C=C1)OC)F)N | COc1ccc(CSCCC(C)N)cc1F |
C1CC1C(CNC(=O)C2=CSC(=N2)CC3=CC=C(C=C3)F)N.Cl.Cl | Cl.Cl.NC(CNC(=O)c1csc(Cc2ccc(F)cc2)n1)C1CC1 |
C1CCN(C(=O)C1)CC(=O)NCC2=NC(=NO2)C3=CC=NC=C3 | O=C(CN1CCCCC1=O)NCc1nc(-c2ccncc2)no1 |
CCCNC1=NC(=NO1)C(C(C)(C)C)OC | CCCNc1nc(C(OC)C(C)(C)C)no1 |
CC1=NC(=NN1)CN(C)C(=O)C2CCN(CC2)S(=O)(=O)C | Cc1nc(CN(C)C(=O)C2CCN(S(C)(=O)=O)CC2)n[nH]1 |
CCCNCC1=C(N=CC(=C1)F)N(C)CC2=CSC(=N2)C | CCCNCc1cc(F)cnc1N(C)Cc1csc(C)n1 |
C1CC1N2C=CN(C2=O)CC3=CC(=CC(=C3)F)C#N | N#Cc1cc(F)cc(Cn2ccn(C3CC3)c2=O)c1 |
CCN(CC)C(=O)C1CCCN(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O | O=C(N(CC)CC)C1CCCN(C1)S(c1cc(Cl)cc(c1O)Cl)(=O)=O |
C1C2C(C2NC(=O)C3=CSC=C3)CN1.Cl | Cl.O=C(NC1C2CNCC21)c1ccsc1 |
CC1CCN(CC1)C(=O)N(C)C(C)CO | CC1CCN(C(=O)N(C)C(C)CO)CC1 |
CC1=CC=CC=C1CNC(=O)C2CC(=O)N(C2)C3=C(C=C(C=C3Cl)C)C | C(c1ccccc1C)NC(C1CC(=O)N(c2c(C)cc(cc2Cl)C)C1)=O |
COC1=C(C=CC(=C1)C(=O)N2CC(C(C2)C3=CC=CC=C3)CN)OC4CCCC4.Cl | COc1cc(C(=O)N2CC(CN)C(c3ccccc3)C2)ccc1OC1CCCC1.Cl |
CN(C1CC2CCC(C1)N2)C(=O)CCSC3=CC(=C(C=C3)OC)OC | COc1ccc(SCCC(=O)N(C)C2CC3CCC(C2)N3)cc1OC |
CCC1=NN(C(=C1)C(=O)N(CCC(=O)O)C(C)(C)C)C | CCc1cc(C(=O)N(CCC(=O)O)C(C)(C)C)n(C)n1 |
CC1CC1N2C(=O)C3=C(N(C2=O)CC4CCOC4)SC(=C3C)C=O | Cc1c(C=O)sc2c1c(=O)n(C1CC1C)c(=O)n2CC1CCOC1 |
CC1CCCCN1CC2CCCN(C2)C(=O)CCC3CCNCC3.Cl.Cl | CC1CCCCN1CC1CCCN(C(=O)CCC2CCNCC2)C1.Cl.Cl |
CCC1CCC(CC1)CNC2=CC(=CC3=NC=NN23)C | CCC1CCC(CNc2cc(C)cc3ncnn23)CC1 |
CN1C=C(C=N1)C2=CC(=CC(=C2)CCO)F | Cn1cc(-c2cc(F)cc(CCO)c2)cn1 |
COC(=O)C1=C(SC2=C1CCC2)NC(=O)N3CCC(CC3)C(=O)O | COC(=O)c1c(NC(=O)N2CCC(C(=O)O)CC2)sc2c1CCC2 |
C1CN(C(CN1)CC2=CNC3=CC=CC=C32)CC(=O)O | O=C(O)CN1CCNCC1Cc1c[nH]c2ccccc12 |
CN1C(=CC=N1)CCC(CC2=CC(=CC=C2)Cl)C(=O)O | Cn1nccc1CCC(Cc1cccc(Cl)c1)C(=O)O |
CC1=NN(C=C1)CC(=O)N2CCC3C(=O)N(CC(=O)N3CC2)CC4=CC(=CC=C4)F | Cc1ccn(CC(=O)N2CCC3C(=O)N(Cc4cccc(F)c4)CC(=O)N3CC2)n1 |
C1CCC(C1)N2CCN(CC(C2)O)C3=NOC(=N3)C4CC4 | C1C(c2onc(N3CC(O)CN(CC3)C3CCCC3)n2)C1 |
CC1=NN2C(=NN=C2C1=NC3=CC=C(C=C3)N)C4=CC=CC=C4 | c1ccccc1-c1n2c(nn1)C(=Nc1ccc(cc1)N)C(=N2)C |
CN(C)CCCNC1=CN=C(C=C1)C(=O)NCC2=CC=CC=C2Cl | CN(C)CCCNc1ccc(C(=O)NCc2ccccc2Cl)nc1 |
CC(=O)N(CCC(=O)N1CCCC1)C2=CC=C(C=C2)Cl | CC(=O)N(CCC(=O)N1CCCC1)c1ccc(Cl)cc1 |
CC(C)N(C)CCCCNC1=C(C=CC(=N1)OC)N | COc1ccc(N)c(NCCCCN(C)C(C)C)n1 |
CC(=O)C1=CC2=C(C1)C=C(C=C2OC)Cl | O(C)c1cc(cc2CC(C(C)=O)=Cc21)Cl |
CC(CCC(=O)O)NC(=O)NCCC1=CC=CC=C1F | CC(CCC(=O)O)NC(=O)NCCc1ccccc1F |
CN1C(=C(C(=N1)C2=CC3=CC=CC=C3C=C2)C=O)N | c1c2cc(ccc2ccc1)-c1nn(c(c1C=O)N)C |
COC1=CC=C(C=C1)NC(=O)NC=CC2=CC=CO2 | C(c1ccco1)=CNC(=O)Nc1ccc(cc1)OC |
CCC(C)(C(=[Si])C)NC1=CC=CC2=C1CC3=CC=CC=C32 | CCC(C)(Nc1cccc2c1Cc1ccccc1-2)C(C)=[Si] |
CCCCCN1C(=C2C=CC=CC2=N1)C(=O)NC34CC5CC(C3)CC(C5)C4 | CCCCCn1nc2ccccc2c1C(=O)NC12CC3CC(CC(C3)C1)C2 |
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OC)NC(=O)C3=CC=CC=C3C | O=C(N1CCc2c(C(=O)OCC)c(NC(c3c(C)cccc3)=O)sc2C1)OC |
C1COC2=C(C1NC3=CC=CC=C3Br)C=C(C=C2)Br | Brc1ccc2c(c1)C(Nc1ccccc1Br)CCO2 |
COC1=CC=CN2C1=CN=C2C3(CCC3)CN | COc1cccn2c(C3(CN)CCC3)ncc12 |
CC(C)C(C(=O)NC1=C(C(=CC=C1)Cl)Cl)S | CC(C)C(S)C(=O)Nc1cccc(Cl)c1Cl |
C1=CC(=C(C=C1C2=NOC(=C2CO)C3=C(C=C(C=C3)F)F)F)F | OCc1c(-c2ccc(F)c(F)c2)noc1-c1ccc(F)cc1F |
CC1=C(C=C(C=C1)F)C2CC(CCC2CN)C(C)C | Cc1ccc(F)cc1C1CC(C(C)C)CCC1CN |
CC1=NC(=NC(=N1)N2CCC(CC2)C(=O)NCC3=CC=CC=C3C#N)NC | N(C)c1nc(nc(n1)N1CCC(C(=O)NCc2c(cccc2)C#N)CC1)C |
C1=CC2=C(C(=C1)N)N=C(C=C2)CC(=O)NC3=CC(=CC=C3)F | Nc1cccc2ccc(CC(=O)Nc3cccc(F)c3)nc12 |
CCC1C2CNCC2CN1CC3=C(C=C(C=C3)C#N)C | CCC1C2CNCC2CN1Cc1ccc(C#N)cc1C |
CC1CCC2C(C1)OC(CC2(C)NC(=O)CCOC)C3=CC=CC=C3N4CCCCC4 | C(OC)CC(NC1(C)C2CCC(C)CC2OC(c2ccccc2N2CCCCC2)C1)=O |
C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)CN3C=NC=N3)O | O=C(Nc1ccc(Cn2cncn2)cc1)c1c(O)cccc1F |
CCCN=C1CCCC2=C1C=C(C(=O)N2)C3=NC(=CS3)C4=CC=NC=C4 | CCCN=C1CCCc2[nH]c(=O)c(-c3nc(-c4ccncc4)cs3)cc21 |
CC1=C(C(=NN1CC(C)C)C)CC(=O)NCCC2=CC=C(C=C2)C(F)(F)F | Cc1nn(CC(C)C)c(C)c1CC(=O)NCCc1ccc(C(F)(F)F)cc1 |
CC1=CC(=C(C=C1Cl)OC)NC(=O)CSCC2=CC=C(C=C2)C(=O)O | c1(cc(c(cc1Cl)OC)NC(CSCc1ccc(C(O)=O)cc1)=O)C |
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=NC=C2)C=CC(=N3)OC | COc1ccc2nccc(B3OC(C)(C)C(C)(C)O3)c2n1 |
CC1=CC(=CC=C1)OCC(=O)N2CCS(=O)(=O)CC2 | Cc1cccc(OCC(=O)N2CCS(=O)(=O)CC2)c1 |
COC1=CC=CC2=C1CC(N2)CC(=O)O | COc1cccc2c1CC(CC(=O)O)N2 |
CNC(C1CCOC1)C2=CC(=C(C=C2)OC)Cl | Clc1cc(ccc1OC)C(NC)C1CCOC1 |
CC1=NC=CC2=C1C(=O)OC2(C3=NC(=CC(=N3)OC)OC)O | COc1cc(nc(n1)C1(OC(c2c1ccnc2C)=O)O)OC |
CC1(CN(C1)CC2=CN(N=C2)C3=CC=CC=C3)O | c1(ccccc1)-n1cc(cn1)CN1CC(C)(O)C1 |
CC1=C(SC(=N1)N2CCC(CC2)N(C)C)CNCC(C)C | Cc1nc(N2CCC(N(C)C)CC2)sc1CNCC(C)C |
CN1C(=CC(=N1)C(=O)N2CCN(CC2)C3CCOC3)C(F)(F)F | N1(CCN(C(c2nn(C)c(c2)C(F)(F)F)=O)CC1)C1COCC1 |
CN1CCC(C1)NS(=O)(=O)C2=CC(=CC(=C2F)C(=O)O)Br | CN1CCC(NS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)C1 |
CCOC(C1=CC=CC=C1)C2=CN=C3N2C=CC=C3 | CCOC(c1ccccc1)c1cnc2ccccn12 |
CCN(CCBr)C(=O)C1=C(N=C(C=C1)C)C | CCN(CCBr)C(=O)c1ccc(C)nc1C |
CC.CC(C)(COC1=CC=CC=C1)C(C)(C)OC | CC.COC(C)(C)C(C)(C)COc1ccccc1 |
CC(C)C(CNC(=O)C(C)N1C=NC=N1)N2CCC3=CC=CC=C3C2 | C(C(n1ncnc1)C)(=O)NCC(C(C)C)N1Cc2ccccc2CC1 |
CC1CCCCC1N(C)CC(C2=CC(=CC(=C2)C)C)NC | CNC(CN(C)C1CCCCC1C)c1cc(C)cc(C)c1 |
CCC1=NN(C(=C1Br)CC(C(C)CC)O)C | CCc1nn(C)c(CC(O)C(C)CC)c1Br |
C1CCCN(CC1)C(=O)CSC2=NC3=C(S2)C=CC(=C3)Cl | O=C(CSc1nc2cc(Cl)ccc2s1)N1CCCCCC1 |
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=NC4=CC=CC=C4C=C3.Cl | Cl.O=C(c1ccc2ccccc2n1)N1CCN(Cc2ccccc2)CC1 |
CCC1=CN=C(N=C1)N2CCOC3CN(CCC3C2)CC4=NC=CN4C.C(=O)(C(F)(F)F)O | CCc1cnc(N2CCOC3CN(Cc4nccn4C)CCC3C2)nc1.O=C(O)C(F)(F)F |
CN1C(=NNC1=S)C2=NC(=CC=C2)C(=O)N(C)C | CN(C)C(=O)c1cccc(-c2n[nH]c(=S)n2C)n1 |
CC1=C(SC(=C1)C(=O)C2=CC3=C(C=C2)OCCC3)Br | Cc1cc(C(=O)c2ccc3c(c2)CCCO3)sc1Br |
CC1=CC(=C2C=CC(=CC2=N1)OC)N(CCO)CCO | COc1ccc2c(N(CCO)CCO)cc(C)nc2c1 |
CN(C)C(CNC(=O)C1(CCCC1)C2=CC=CS2)C3=CSC=C3 | CN(C)C(CNC(=O)C1(c2cccs2)CCCC1)c1ccsc1 |
CC(=O)N1CCCC1C2=CC=CC(=N2)CN3CCOCC3 | c1cc(nc(c1)C1CCCN1C(C)=O)CN1CCOCC1 |
CC(C(=O)NC(C1=CC=CC=C1OC)C2=CC=CO2)Cl | COc1ccccc1C(NC(=O)C(C)Cl)c1ccco1 |
CC.CC.CC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)N | CC.CC.CC(=O)C(N)(c1ccccc1)c1ccccc1 |
CCCC(C)N(C)CC1=NC2=C(C=CC=C2O1)N | CCCC(C)N(C)Cc1nc2c(N)cccc2o1 |
C1CCC2(CN(CCO2)S(=O)(=O)C3=CC=CC(=C3)F)C(C1)NCC4=CN=CC=C4 | O=S(=O)(c1cccc(F)c1)N1CCOC2(CCCCC2NCc2cccnc2)C1 |
C1CC(N(C1)C(=O)C2=C(C=CC(=C2)F)Br)C3=CC=CC=C3 | O=C(c1cc(F)ccc1Br)N1CCCC1c1ccccc1 |
C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2)N=O)SC3=CC(=CC=C3)Cl | S(c1cccc(c1)Cl)c1c(cc(cc1)N=O)S(=O)(=O)N1CCNCC1 |
CC1=CN=C(S1)C(C)CNC(C)CC(C)C | Cc1cnc(C(C)CNC(C)CC(C)C)s1 |
CC1=CC(=C2C=C(C=CC2=N1)C(=O)OC(C)C)NC(=O)C3=C(OC=C3)C | Cc1cc(NC(=O)c2ccoc2C)c2cc(C(=O)OC(C)C)ccc2n1 |
CC1=NN=C(S1)NC(=O)C2CC(=O)N(C2)C3=CC=CC=C3 | Cc1nnc(NC(=O)C2CC(=O)N(c3ccccc3)C2)s1 |
CC(CC1=CC(=C(C=C1)N(C)CCOCC2CC2)F)N | C1C(COCCN(C)c2c(cc(cc2)CC(C)N)F)C1 |
CC(C1=NC(=NO1)C(C)(C)C)NCC2=CC(=CC(=C2)F)F | CC(NCc1cc(F)cc(F)c1)c1nc(C(C)(C)C)no1 |
C#CCN(CC1CC1)C2=NC3=CC=CC=C3C(=C2)CO | C#CCN(CC1CC1)c1cc(CO)c2ccccc2n1 |
CCC(C)C1=CC=CC(=C1)CC(=O)C2CC3CCC2C3 | CCC(C)c1cccc(CC(=O)C2CC3CCC2C3)c1 |
CCN(C1=CC=CC=C1)C(=O)CCN(C2=CC=CC=C2OC)S(=O)(=O)C | CCN(C(=O)CCN(c1ccccc1OC)S(C)(=O)=O)c1ccccc1 |
CCCNC(CC)C1CCCC(C1C)C | CCCNC(CC)C1CCCC(C)C1C |
CC1(CCN(CC1)C(=O)CN2N=C(N=N2)C3=CSC=C3)O | n1nc(nn1CC(=O)N1CCC(CC1)(C)O)-c1cscc1 |
CC(C1=CC(=CC=C1)OC)NCC2CN(CCO2)C3=C(C=C(C=C3)F)F.Cl | COc1cccc(C(C)NCC2CN(c3ccc(F)cc3F)CCO2)c1.Cl |
CC1=CC(=CC(=C1)N2CC(CC2=O)C(=O)NCCN3CCOCC3)C | Cc1cc(C)cc(N2CC(C(=O)NCCN3CCOCC3)CC2=O)c1 |
C1C2=C(C=CC(=C2)N3C=NN=C3)OCN1C4=CC(=CC=C4)Cl | N1(c2cccc(Cl)c2)Cc2cc(ccc2OC1)-n1cnnc1 |
C1CN(CCN1C2=C(C=CC=N2)N)C3=C(C=CC=N3)Cl | Nc1cccnc1N1CCN(c2ncccc2Cl)CC1 |
C1CCN(CC1)C(=O)CCNCC2=C(C=C(C=C2)F)Br | O=C(CCNCc1ccc(F)cc1Br)N1CCCCC1 |
CCCC1OCC(CO1)C2=CC(=CC=C2)F | CCCC1OCC(c2cccc(F)c2)CO1 |
CC1=CC(=CC=C1)CCC2=NC3=C(N2)C=C(C(=C3)C)C | Cc1cccc(CCc2nc3cc(C)c(C)cc3[nH]2)c1 |
CCCC1=C(SC(=N1)CC(C)C)C(C)(C)O | CCCc1nc(CC(C)C)sc1C(C)(C)O |
CCC1(CN(C(CN1)(C)C)CC2=CC(=C(C=C2)Cl)Cl)CC | CCC1(CC)CN(Cc2ccc(Cl)c(Cl)c2)C(C)(C)CN1 |
CCCNCC1=C(OC=C1)CN2CCC(SCC2)(C)C | CCCNCc1ccoc1CN1CCSC(C)(C)CC1 |
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