smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CC(=O)N1CCC(CC1)C(=O)NC(CCC(=O)O)CC2=CC=CC=C2 | C1(CCN(C(C)=O)CC1)C(=O)NC(CCC(=O)O)Cc1ccccc1 |
CC1CN(CC1C)C2=C(C=NC=C2)CCl | CC1CN(c2ccncc2CCl)CC1C |
CCCC(C1=CC=CS1)NC2CCC3(CCCC3)CC2 | CCCC(NC1CCC2(CCCC2)CC1)c1cccs1 |
CC(C)C1=NC(=C2N1C(=CN=C2N)C=O)Br | c1(ncc(n2c1c(Br)nc2C(C)C)C=O)N |
CC(C)(C)C1CCCCC1NC(=O)C2=CSC(=N2)CCN | CC(C)(C)C1CCCCC1NC(=O)c1csc(CCN)n1 |
COC1=NC=NC(=C1)C(=O)NC2=C(C=CC(=C2)F)F | Fc1ccc(F)c(c1)NC(=O)c1ncnc(OC)c1 |
CC(CNC(=O)C1=CC=C(C2=CC=CC=C21)F)NC | CNC(C)CNC(=O)c1ccc(F)c2ccccc12 |
CC1CN(CCN1CC(F)(F)F)C2=NC(=NC(=C2)COC)C(C)(C)C | N1(CC(C)N(CC(F)(F)F)CC1)c1cc(nc(n1)C(C)(C)C)COC |
C1=CC(=C(C=C1Cl)C(=O)O)[As] | O=C(O)c1cc(Cl)ccc1[As] |
CC1=CC(=C(C2=C1N=CO2)C(C)C)OC3=CN=C(N=C3N)N | Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)c2ocnc12 |
CCCNCC1CCCN(C1)S(=O)(=O)NCC2=NC=CS2 | CCCNCC1CCCN(S(=O)(=O)NCc2nccs2)C1 |
CCCNC(CC1=CC(=C(C=C1)C)C)C2CN(CCO2)C | CCCNC(Cc1ccc(C)c(C)c1)C1CN(C)CCO1 |
CC1(OCC(O1)CNC2=NC(=CC(=C2)C#N)Cl)C | CC1(C)OCC(CNc2cc(C#N)cc(Cl)n2)O1 |
CC1CC(C2=CC=CC=C2C1)C3=C4C=CNC4=NC=N3 | CC1Cc2ccccc2C(c2ncnc3[nH]ccc23)C1 |
C1CC(C1)N2C(=C3CS(=O)(=O)CCC3=N2)CN | C1C(CC1)n1nc2CCS(=O)(=O)Cc2c1CN |
CCN(C(C)COC)S(=O)(=O)C1=CC(=CS1)CNC | CCN(C(C)COC)S(=O)(=O)c1cc(CNC)cs1 |
CC(C)N(C)CCCNCC1=NN(C=C1)C.Cl | CC(C)N(C)CCCNCc1ccn(C)n1.Cl |
CC(C)CNCC1=C(C=CC(=C1)Cl)N(CCOC)C2CC2 | COCCN(c1ccc(Cl)cc1CNCC(C)C)C1CC1 |
CC(C)(C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC3=CN=CC=C3)N | CC(C)(N)C(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1 |
COCC(C1=CC=CC=C1)(N)OC | COCC(N)(OC)c1ccccc1 |
C1=CC=C(C=C1)CCN(CCO)C(=O)CNC2=CC=C(C=C2)C#N | N#Cc1ccc(NCC(=O)N(CCO)CCc2ccccc2)cc1 |
CC1=C(C(=NN1)S(=O)(=O)NCCC2=CC=CC=C2)CN | Cc1[nH]nc(S(=O)(=O)NCCc2ccccc2)c1CN |
CC1=CC(=C(C=C1)OCC2=CC=CC=C2)C(C)NC | CNC(C)c1cc(C)ccc1OCc1ccccc1 |
CCOC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=CC(=CC=C3)F | CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(F)c3)CC2)cc1 |
C1CN(CC12CN(CCC2(F)F)CC3=CC=CC=N3)C4=CC=CC=C4 | FC1(F)CCN(Cc2ccccn2)CC12CCN(c1ccccc1)C2 |
CC1C2C(C(=O)N2C(=C1COC3=CC=CC4=C3CCC4=O)C(=O)O)C(C)O | C(C)(O)C1C(=O)N2C1C(C)C(=C2C(=O)O)COc1c2CCC(c2ccc1)=O |
C1COCCN1CCOC(=O)C2=CC=CC=C2C3=CC=CC=C3 | O=C(OCCN1CCOCC1)c1ccccc1-c1ccccc1 |
CCC1CCCCN1C(=O)COC(=O)C2=C(N(N=C2C)C3=CC=CC=C3)Cl | C(C)C1CCCCN1C(=O)COC(=O)c1c(C)nn(c1Cl)-c1ccccc1 |
CC1=CC=C(O1)CNCC2=CC=CC=C2CS(=O)(=O)NC(C)C | c1cccc(c1CNCc1ccc(o1)C)CS(NC(C)C)(=O)=O |
CCC1=CC=C(C=C1)C(C)NCCC(=O)OCC | CCOC(=O)CCNC(C)c1ccc(CC)cc1 |
CCCC1=NN(C2=C1N=C(N2CCC3=CN=CC=C3)N)C | CCCc1nn(C)c2c1nc(N)n2CCc1cccnc1 |
CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=C3Br)C(=O)[O-])C | n1c(cc(c2c1c(cc(C)c2)C)C(=O)[O-])-c1ccccc1Br |
CCC1C(C(C(O1)N2C=CC(=O)NC2=S)N(C)CC3=CC=CC=N3)O | CCC1OC(n2ccc(=O)[nH]c2=S)C(N(C)Cc2ccccn2)C1O |
C1OC2=C(C=C(C=C2)C3=C(NN=C3)N)NS1(=O)=O | c12NS(=O)(=O)COc2ccc(c1)-c1cn[nH]c1N |
CC1=C(SC(=N1)C(C)(C)C)C(C)NCC(C(C)C)N(C)C | Cc1nc(C(C)(C)C)sc1C(C)NCC(C(C)C)N(C)C |
COC1=C(C=C(C=C1)Cl)CC(C(=O)O)OCC2=CC=CC=C2 | COc1ccc(Cl)cc1CC(OCc1ccccc1)C(=O)O |
CCCC(COC)N1C(=O)NNC1=S | CCCC(COC)n1c(=O)[nH][nH]c1=S |
CCC(C(C1=C(C=C(C=C1)C)C)O)NC | C(C)C(NC)C(O)c1c(cc(C)cc1)C |
CC1=NC(=CC(=N1)NC2=C(C=CC=C2F)F)C(=O)NCC3=CC=C(C=C3)F | Cc1nc(Nc2c(F)cccc2F)cc(C(=O)NCc2ccc(F)cc2)n1 |
CC(C)C1=NC=CC(=N1)NCC2=NC(=NO2)C3CC3 | CC(C)c1nccc(NCc2nc(C3CC3)no2)n1 |
C=CCNC(=O)NCC1CCN(CC1)S(=O)(=O)C2=CN=CC=C2 | C=CCNC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 |
COC1=CC=CC(=C1)C2CCN2CC3=C(C(=CC(=C3)Cl)OC)OC | COc1cccc(C2CCN2Cc2cc(Cl)cc(OC)c2OC)c1 |
CCOC(=O)CC1C(=O)NC2=CC(=C(C=C2N1)F)F | CCOC(=O)CC1Nc2cc(F)c(F)cc2NC1=O |
C1CCN(C1)C(=O)C2=CC=CC=C2NC(=O)C3=CC=CC=C3F | O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1F |
CC(CC1=CC=C(C=C1)OC)(CN)N(C)C2CCC2 | COc1ccc(CC(C)(CN)N(C)C2CCC2)cc1 |
CCOC(=O)C1(CCN(CC1)C(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)O | CCOC(=O)C1(O)CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 |
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)CC(C)C | c1(ccc(OCC)cc1)NC(=O)c1ccc(cc1)NC(=O)CC(C)C |
CC1=C(C2=C(S1)C=CN(C2=O)C)C(=O)NCCOC | c12c(c(c(s2)C)C(NCCOC)=O)c(n(cc1)C)=O |
C1=C(C=C(C(=C1Br)C2=C(C(=O)NC(=S)N2)C#N)Br)F | N#Cc1c(-c2c(Br)cc(F)cc2Br)[nH]c(=S)[nH]c1=O |
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OC)CC2CCCN2 | COc1ccc(C(C)(C)CC(C)(C)C)cc1CC1CCCN1 |
C1=CC2=C(C=CN2CCCN)C=C1C(=O)N | NCCCn1ccc2cc(C(N)=O)ccc21 |
CC1(CCN1C)C(=O)N(C)CC2=CC=C(C=C2)Cl | CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C |
CC(C)CNC(=O)C(C)OC1=CC(=CC(=C1)CNC)F | C(CNC(C(C)Oc1cc(cc(c1)F)CNC)=O)(C)C |
CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)OC2=CC=CC(=C2)N3CCCC3=O | CC(Oc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(F)c(F)c1F |
CN1CCNC(C1)CC2=NC=CC(=C2)C3=NC4=C(C=C3)N5CCC(C5)N4 | CN1CCNC(Cc2cc(-c3ccc4c(n3)NC3CCN4C3)ccn2)C1 |
CC1=CC(=CC(=C1)CN2CC3(C2)CCC(CO3)CNS(=O)(=O)C)C | Cc1cc(C)cc(CN2CC3(CCC(CNS(C)(=O)=O)CO3)C2)c1 |
CC1=CC=C(C=C1)C(C)(C)C(=O)NC2=CC(=CNC2=O)Br | N(C(C(C)(c1ccc(C)cc1)C)=O)c1cc(c[nH]c1=O)Br |
CC1=CN(C2=CC=CC=C12)CCNCCOC | COCCNCCn1cc(C)c2ccccc21 |
CC(C)(C(=O)NCC(C1=CC=CO1)N(C)C)NC | CNC(C)(C)C(=O)NCC(c1ccco1)N(C)C |
CC(CCN)C1=CC(=CC(=C1)Cl)SC | CSc1cc(Cl)cc(C(C)CCN)c1 |
CCCC(CC)(CN)N(C)CC1=CC(=CC=C1)OC | CCCC(CC)(CN)N(C)Cc1cccc(OC)c1 |
C1CCOC(C1)CN2C(=CC3=C2SC=C3)C(=O)NC4CC5CCC4C5 | O=C(NC1CC2CCC1C2)c1cc2ccsc2n1CC1CCCCO1 |
CC1=C(C(=C(C=C1)F)C2(CCCCC2)N)O | Cc1ccc(F)c(C2(N)CCCCC2)c1O |
CCC(C(=O)N(C)CC1=NC2=CC=CC=C2N=C1)N3CCOCC3 | c12c(cccc2)ncc(CN(C(=O)C(CC)N2CCOCC2)C)n1 |
CC(C)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCN4C)C=N3 | CC(C)N1CCN(C(=O)c2ccc3c(c2)N=CC3=C2CCCN2C)CC1 |
CC1CC(CC(C1)(C)C)OCC(C)(CO)NC | CNC(C)(CO)COC1CC(C)CC(C)(C)C1 |
CCCOC1=CC=CC(=C1O)CC(C)C | CCCOc1cccc(CC(C)C)c1O |
CCCNC(=O)CN1C(=O)COC2=C1C=C(C=C2)NC(=O)C3=CC(=NC=C3)Cl | CCCNC(=O)CN1C(=O)COc2ccc(NC(=O)c3ccnc(Cl)c3)cc21 |
CN(CCO)C(=O)C1=CC(=CC(=C1)Cl)Cl | CN(CCO)C(=O)c1cc(Cl)cc(Cl)c1 |
CCN1C(=CC=N1)CN(C)S(=O)(=O)C2=CC=C(C=C2)F | c1(ccc(cc1)S(=O)(=O)N(C)Cc1n(CC)ncc1)F |
CC(C)(C)OC(=O)N1CCC2=C(C1)SC(=N2)NC(=O)C3=CC(=CC(=C3)Cl)Cl | C(C)(C)(OC(=O)N1Cc2c(nc(NC(c3cc(Cl)cc(Cl)c3)=O)s2)CC1)C |
CN1CCCCC2(C1=O)CN(CCO2)C(=O)CC3=CC=CC=C3F | CN1CCCCC2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O |
COC1=CC2=C(CC1)C(=O)N3CCCCC3N2C4=CC(=CC=C4)F | COC1=CC2=C(CC1)C(=O)N1CCCCC1N2c1cccc(F)c1 |
CC(C(=O)N1CCC(C1)N2CCCC2)C(=O)O | CC(C(=O)O)C(=O)N1CCC(N2CCCC2)C1 |
C1=CC(=CC=C1C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N)Cl | NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 |
CN(C1CCC1)C(=O)C2=CN(N=C2C3=CC(=CC=C3)Br)CCC#N | CN(C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1)C1CCC1 |
CC1=CC(=O)N(C(=O)N1C)C2=CC3=C(C=C2)SN=C3C(C)OC | c1c(-n2c(=O)cc(C)n(C)c2=O)cc2c(nsc2c1)C(OC)C |
CCNC(C1=CC(=C(C=C1)C)C)C(C)(C)N2CCCC2 | CCNC(c1ccc(C)c(C)c1)C(C)(C)N1CCCC1 |
C1CC1N2C(=NN=N2)COC3=CC=CC(=C3)C(=O)O | O=C(O)c1cccc(OCc2nnnn2C2CC2)c1 |
CC1=CC(=CC=C1)N2C(=NC(=N2)C(=O)NCCO)C3=CC(=CC=C3)Cl | Cc1cccc(-n2nc(C(=O)NCCO)nc2-c2cccc(Cl)c2)c1 |
CC1=CC=NN1CC2CNCCOC2C3=CC(=C(C=C3)Cl)F | Cc1ccnn1CC1CNCCOC1c1ccc(Cl)c(F)c1 |
CN1C(=NN(C1=S)CN(C2CCCC2)C3CC3)CO | Cn1c(CO)nn(CN(C2CCCC2)C2CC2)c1=S |
C1=CC=C(C=C1)C(C(=O)N)OC(=O)C2=C(N=C3N2C=CS3)Cl | NC(=O)C(OC(=O)c1c(Cl)nc2sccn12)c1ccccc1 |
CC1=C(C=C(C=C1)F)OCC(C2=CC=CC=C2C)NC | CNC(COc1cc(F)ccc1C)c1ccccc1C |
C1CC(OC1)CNC2(CCOCC2)CO | OCC1(NCC2CCCO2)CCOCC1 |
C1=CC=C(C=C1)CNCN2C3=CC=CC=C3SC2=S | S=c1sc2ccccc2n1CNCc1ccccc1 |
CC1=CC(=NC(=N1)NC2=CC=C(C=C2)NC3=NC=CC=N3)C | Cc1cc(C)nc(Nc2ccc(Nc3ncccn3)cc2)n1 |
C1CCCN(CC1)CC(=O)N2CCC3(CC2)CC3NC(=O)C4=CC=CC=C4 | O=C(NC1CC12CCN(C(=O)CN1CCCCCC1)CC2)c1ccccc1 |
C1=CC(=CC=C1NC(=O)C2=C(C(=NS2)C(=O)O)N)F | N(c1ccc(cc1)F)C(=O)c1snc(c1N)C(=O)O |
CC1=C(C(=NN1)C(F)(F)F)NC(=O)C2=CC=C(O2)CN3CCCC3 | c1(CN2CCCC2)oc(C(=O)Nc2c(C(F)(F)F)n[nH]c2C)cc1 |
C1CC(CCC1C2=NN=CN2C3=CC=CC=C3)(F)F | c1(-n2c(nnc2)C2CCC(F)(F)CC2)ccccc1 |
CC1CCCN(C1C(=O)O)C(=O)CC2=CN=CC=C2 | CC1CCCN(C(=O)Cc2cccnc2)C1C(=O)O |
CC1CCCC(C1)S(=O)CC2=CN=C(C=C2)N | c1cc(ncc1CS(=O)C1CCCC(C)C1)N |
CC1=C(C=CC(=C1)C(=O)N(C)CC(COCC2=CC=CC=C2)O)Cl | c1cccc(c1)COCC(O)CN(C)C(c1cc(C)c(cc1)Cl)=O |
CC(C1=CC=CS1)NC(=O)CN2CCCCCCC2=O | c1ccsc1C(NC(CN1C(CCCCCC1)=O)=O)C |
CC1CCC(CC1C)N2C=NC=C2C3(CCNCC3)C | C1C(c2n(cnc2)C2CCC(C)C(C)C2)(CCNC1)C |
C1=C(N=C(C=N1)Cl)NC(=O)C(F)F | O=C(Nc1cncc(Cl)n1)C(F)F |
CC(C(C)(C)C1=C(C=CC(=C1)Br)OC)Cl | COc1ccc(Br)cc1C(C)(C)C(C)Cl |
CC1=CC2=C(C(=C1Br)C)N(C(=O)O2)C | Cc1cc2oc(=O)n(C)c2c(C)c1Br |
CC(C)C1=CC(=C(N=C1)N2CCNCC2)Cl | CC(C)c1cnc(N2CCNCC2)c(Cl)c1 |
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