smiles
stringlengths 7
104
| canonical_smiles
stringlengths 7
104
|
|---|---|
CC(=O)N1CCC(CC1)C(=O)N2CCN(CC2)C(=O)C3CCC(=O)N3 | CC(=O)N1CCC(C(=O)N2CCN(C(=O)C3CCC(=O)N3)CC2)CC1 |
CC=CC1=CC(=C(C=C1)OCC(=O)NC2=CC=CC=C2C(=O)N)OC | CC=Cc1ccc(OCC(=O)Nc2ccccc2C(N)=O)c(OC)c1 |
CC1=CC(=CC=C1)CNC(=O)C2CCN(CC2)C(=O)C(F)(F)F | Cc1cccc(CNC(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1 |
CC1=CSC2=NC(=NC(=C12)NC3CCC4=NC(=NN4C3)COC)C | c12c(c(cs1)C)c(NC1Cn3nc(COC)nc3CC1)nc(n2)C |
CC1=CC=CC=C1CNC2=C(C=CC=C2Cl)Cl | Cc1ccccc1CNc1c(Cl)cccc1Cl |
CC1=CC(=C(C=C1)OC)N2C=CC(=N2)C(=O)NCC3CCCN3 | COc1ccc(C)cc1-n1ccc(C(=O)NCC2CCCN2)n1 |
CC1=CC(=C(C=C1)N2CCCC2)C(=O)NC3CCC(=O)NC3 | Cc1ccc(N2CCCC2)c(C(=O)NC2CCC(=O)NC2)c1 |
CCOC1=NC(=CN=C1)N2CCC3=CC=CC=C3C2CN | CCOc1cncc(N2CCc3ccccc3C2CN)n1 |
CC1(C2CCC(C2)(C1NC(=O)C3=C(N=CC(=C3)N)Cl)C)C | CC12CCC(C1)C(C)(C)C2NC(=O)c1cc(N)cnc1Cl |
C1CN(C(=O)C(C1=O)C(=O)NCC(=O)O)CCC2=CC(=CC=C2)C(F)(F)F | O=C(O)CNC(=O)C1C(=O)CCN(CCc2cccc(C(F)(F)F)c2)C1=O |
CC(C(=O)N1CCCCC1)N2CCN(CC2)CC3=CN4C=CC=CC4=N3 | CC(C(=O)N1CCCCC1)N1CCN(Cc2cn3ccccc3n2)CC1 |
C1CNCCC1CC2=C(C=CC(=C2)C3=CC=C(C=C3)F)F | Fc1ccc(-c2ccc(F)c(CC3CCNCC3)c2)cc1 |
C=C(CCBr)NC1=CC=C(C=C1)F | C=C(CCBr)Nc1ccc(F)cc1 |
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NCOC | COCNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 |
COC1=CC=C(C=C1)OCCNCC2COCCO2 | C1(OCCOC1)CNCCOc1ccc(cc1)OC |
CCC1=NN(C(=C1Cl)CC(C(C)(C)C)NCC)C | CCNC(Cc1c(Cl)c(CC)nn1C)C(C)(C)C |
CC1=C(C(=NN1CC2CNC(=O)O2)C)C(=O)O | Cc1nn(CC2CNC(=O)O2)c(C)c1C(=O)O |
CC1=CC(=CC=C1)CCC2CCCCC2O | Cc1cccc(CCC2CCCCC2O)c1 |
CC1(CN(CCC1NC)C2=CC=C(C=C2)OC)C | O(c1ccc(N2CC(C(CC2)NC)(C)C)cc1)C |
CC(C)COC(=O)N1CCC=C(C1)C(=O)OC | COC(=O)C1=CCCN(C(=O)OCC(C)C)C1 |
CC(C)(N1CCN(CC1)CCN(C)C)SC | CSC(C)(C)N1CCN(CCN(C)C)CC1 |
CC1=CC(=C(C=C1)S(=O)(=O)NCC(CO)(F)F)Br | Cc1ccc(S(=O)(=O)NCC(F)(F)CO)c(Br)c1 |
CC1=CN2C=C(N=C(C2=N1)CC3=CC=CC=C3F)C#N | c1(c(cccc1)Cc1nc(cn2cc(C)nc12)C#N)F |
CC(C)CCN1C(CN(CC1=O)C)C(=O)O | CC(C)CCN1C(=O)CN(C)CC1C(=O)O |
CC1=CN=C(C=N1)C2=NC(=NN2CC(F)(F)F)CCSC | CSCCc1nc(-c2cnc(C)cn2)n(CC(F)(F)F)n1 |
CC1CC1C(C2=CC(=C(C=C2)OC)Br)NC | CNC(c1ccc(OC)c(Br)c1)C1CC1C |
CCS(=O)(=O)CCNC1=C(C(=NN1C)C)C#N | CCS(=O)(=O)CCNc1c(C#N)c(C)nn1C |
CC1=C(C(=CC=C1)F)N2C(=C(C3=C(N=CN=C32)N)C)C | Cc1cccc(F)c1-n1c(C)c(C)c2c(N)ncnc21 |
CC(CCN(C)C1=NC=NC2=C1CCCCC2)O | CC(O)CCN(C)c1ncnc2c1CCCCC2 |
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2F)Br)F)O | Cc1ccc(C(=O)Nc2cc(F)c(Br)cc2F)cc1O |
CC(=O)N(CCC1=CCCCC1)CCC(=O)NC2=CC=C(C=C2)C#N | CC(=O)N(CCC(=O)Nc1ccc(C#N)cc1)CCC1=CCCCC1 |
CC1=C(C=CC(=C1)F)OC2=NC(=CC=C2)Cl | Cc1cc(F)ccc1Oc1cccc(Cl)n1 |
CC1=CC(=CC(=C1OC2=NC=C(C=C2)CCl)C)C#N | Cc1cc(C#N)cc(C)c1Oc1ccc(CCl)cn1 |
CN1CCCC1CNCC2=CC=CC=C2OC(F)F | CN1CCCC1CNCc1ccccc1OC(F)F |
CC1=NC(=CC=C1)C(=O)N(C)C2CC3CC(CC3C2)N(C)C | Cc1cccc(C(=O)N(C)C2CC3CC(N(C)C)CC3C2)n1 |
C1CSCCC1(C(=O)O)NC(=O)C2=CC=C(C=C2)CCC(F)(F)F | C(CC(F)(F)F)c1ccc(cc1)C(NC1(CCSCC1)C(O)=O)=O |
CCN(CC1=C(C=CC(=C1)N)Cl)CC(C)C | CCN(Cc1cc(N)ccc1Cl)CC(C)C |
CC1CCC(CC1C)NCC2=C(NN=C2)C3=CC=C(O3)C | Cc1ccc(-c2[nH]ncc2CNC2CCC(C)C(C)C2)o1 |
CC(C(=O)N1CCC2=C(CC1)NN=C2C3=CC=CC=C3)OC4=CC=CC=C4 | CC(Oc1ccccc1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1 |
C1CC(OC1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=NOC(=C3)C4=CN=CC=C4 | O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1cc(-c2cccnc2)on1 |
C1CN2C(C[NH2+]1)C(=O)NC3=C(C2=O)C=C(C=C3)C4=CC=CC=C4F | O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CC[NH2+]CC12 |
C1CC(N(C1)C(=O)C=CC2=CC=C(C=C2)C(=O)NC3CC3)CC4=CC=CC=C4 | O=C(NC1CC1)c1ccc(C=CC(=O)N2CCCC2Cc2ccccc2)cc1 |
CCNC1=NC(=C(C=C1Cl)Cl)NCCC(C)S(=O)C | CCNc1nc(NCCC(C)S(C)=O)c(Cl)cc1Cl |
CC(C1=CC=C(C=C1)C(C)(C)C)NCC(C2=CSC=C2)O | c1c(ccs1)C(CNC(c1ccc(cc1)C(C)(C)C)C)O |
C1CN(CCN1CC(=O)NC2=CC=C(C=C2)F)C(=O)CNC(=O)C3=C(C=C(C=C3)F)F | O=C(CN1CCN(C(=O)CNC(=O)c2ccc(F)cc2F)CC1)Nc1ccc(F)cc1 |
C1CCC2C(C1)CC(N2C(=O)CCNC(=O)C3=CSC=C3)C(=O)O | O=C(NCCC(=O)N1C(C(=O)O)CC2CCCCC21)c1ccsc1 |
C1CCC(C1)NC(=O)C2=CC=C(C=C2)NC3=NN=C(C=C3)C4=CC=CC=C4 | O=C(NC1CCCC1)c1ccc(Nc2ccc(-c3ccccc3)nn2)cc1 |
CCC(C)C1=CC=CC=C1OCC(=O)N2CCCC(C2)CNC | CCC(C)c1ccccc1OCC(=O)N1CCCC(CNC)C1 |
CC12C(CC(=N1)C(=O)OC(C)(C)C)COC3=CC=CC=C23 | CC(C)(C)OC(=O)C1=NC2(C)c3ccccc3OCC2C1 |
CC(CCCC(F)(F)F)(C(=O)O)NC1=CC(=CC=C1)OC | COc1cccc(NC(C)(CCCC(F)(F)F)C(=O)O)c1 |
CN1CCCC2(C1)CN=C(N2C3=CC=CC=C3OC)N | C1N(C)CC2(CC1)N(c1ccccc1OC)C(N)=NC2 |
CCNC1=CN2C=C(N=C2C=C1)C(=O)NC3=CC=CC=C3 | O=C(Nc1ccccc1)c1nc2ccc(NCC)cn2c1 |
CC1=CC2=C(C=C1)N=C(C=C2)CC(=O)OC | COC(=O)Cc1ccc2cc(C)ccc2n1 |
C1CCC(C(C1)CO)NC(=O)C(=O)NC2=CC=C(C=C2)C(F)(F)F | O=C(Nc1ccc(C(F)(F)F)cc1)C(=O)NC1CCCCC1CO |
CC1=C(C=CC(=C1)C2=CC(=NC(=N2)N)OC)OC | COc1cc(-c2ccc(OC)c(C)c2)nc(N)n1 |
CCC(CNC(=O)C1=CC(=NC=C1Cl)Cl)C(=O)O | Clc1ncc(c(c1)C(=O)NCC(C(O)=O)CC)Cl |
CN1C=CC(=N1)CNC(=O)CN2C(=CC(=N2)C(F)F)C3CC3 | Cn1ccc(CNC(=O)Cn2nc(C(F)F)cc2C2CC2)n1 |
CCC1CN(CC(O1)C)C(=O)C(C)(C)N | CCC1CN(C(=O)C(C)(C)N)CC(C)O1 |
CC1=NC(=CS1)CN2CCN(CC2)C3=NC(=NS3)C(C)C | Cc1nc(CN2CCN(c3nc(C(C)C)ns3)CC2)cs1 |
CC(C)C1CN(CCC(=O)N1CC2=CC=C(C=C2)F)C(=O)C3=CC=CO3 | CC(C)C1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1 |
C1CNCCC1CC(C2=C(C=CC(=C2)Br)F)N | c1c(Br)ccc(c1C(CC1CCNCC1)N)F |
CCCC1=CC=C(C=C1)C2=CC(=NC(=N2)C(C)C)Br | CCCc1ccc(-c2cc(Br)nc(C(C)C)n2)cc1 |
C1CCC(CC1)CCOS(=O)(=O)N | NS(=O)(=O)OCCC1CCCCC1 |
CC1=CC=C(C=C1)CC(C2=C(C(=CC(=C2)Cl)Br)OC)N | COc1c(Br)cc(Cl)cc1C(N)Cc1ccc(C)cc1 |
C1=CC(=CC(=C1)Cl)CNC(=O)COC(=O)CNC(=O)C2=CC=CS2 | O=C(COC(=O)CNC(=O)c1cccs1)NCc1cccc(Cl)c1 |
CC(CNCCOC1=CC2=C(C=C1)OC(=C2)C(=O)N3CCCC3)O | CC(O)CNCCOc1ccc2oc(C(=O)N3CCCC3)cc2c1 |
C1CN(CC2=CC=CC=C21)C(=O)CC3CSC4=NC=CC(=O)N34 | O=C(CC1CSc2nccc(=O)n21)N1CCc2ccccc2C1 |
C1CNCCC1CS(=O)(=O)C2=CC=CC=N2 | C1CC(CS(c2ccccn2)(=O)=O)CCN1 |
C1=C(C(=CC(=C1S(=O)(=O)NCCC2=NC=NN2)Cl)Cl)CN | C(CNS(=O)(c1c(Cl)cc(Cl)c(CN)c1)=O)c1ncn[nH]1 |
CCCNC1C2=CC(=C(C=C2NC1=O)N(C)CC(F)F)Cl | c1(N(C)CC(F)F)c(cc2C(NCCC)C(=O)Nc2c1)Cl |
CC1=CC(=CC(=C1)OCCN2CCC(CC2)C(=O)NC)C | CNC(=O)C1CCN(CCOc2cc(C)cc(C)c2)CC1 |
CCN(C)C(=O)C(C1=CC(=C(C=C1)C2=CC=CC=C2)Cl)Cl | CCN(C)C(=O)C(Cl)c1ccc(-c2ccccc2)c(Cl)c1 |
CNC1=NC(=NC2=C1CSC2)C3CCOCC3 | CNc1nc(C2CCOCC2)nc2c1CSC2 |
COC(=O)C1=C(OC2C1CCC3=CC=CC=C23)C(=O)OC | C12C(OC(=C2C(OC)=O)C(=O)OC)c2c(CC1)cccc2 |
CCCNC1(CCC2=C1C=CC=C2F)CC(=O)N | CCCNC1(CC(N)=O)CCc2c(F)cccc21 |
C1CCC(NCC1)C2=CC=CC3=C2C=NC=C3 | c1cc(C2CCCCCN2)c2cnccc2c1 |
CCC(C)(C)C(=O)NC1=CC=CC(=C1)CS(=O)CC2=CC=CC=C2 | CCC(C)(C)C(=O)Nc1cccc(CS(=O)Cc2ccccc2)c1 |
CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(S2)C(=O)O)C | CCN(c1ccccc1)S(=O)(=O)c1cc(C)c(C(=O)O)s1 |
CC(CN)N1C(=O)C2=CC=CC=C2C(=N1)C3=CC=C(C=C3)OC | C(C)(n1nc(c2ccccc2c1=O)-c1ccc(OC)cc1)CN |
CC1=C(C=CC(=C1)SC2=CC=C(C=C2)O)Br | Cc1cc(Sc2ccc(O)cc2)ccc1Br |
C1CCC(C1)C2CCCN2C3=C(C=C(C=C3)Cl)N | Nc1cc(Cl)ccc1N1CCCC1C1CCCC1 |
CCCCC(COC)NC1=CC(=NC(=N1)C)Cl | c1c(nc(nc1NC(COC)CCCC)C)Cl |
C1CC(CN(C1)C(=O)C2=CN(N=C2)C3=CC=CC=C3)Br | C1C(Br)CN(C(c2cnn(c2)-c2ccccc2)=O)CC1 |
CC1(CCN(CC1)CC2=CC(=C(C(=C2)OC)O)OC)C | COc1cc(CN2CCC(C)(C)CC2)cc(OC)c1O |
C1CC(N(C1)CC2CCNCC2)C3=CC(=C(C=C3)Br)F | Fc1cc(C2CCCN2CC2CCNCC2)ccc1Br |
CC1=NC(=CC(=N1)C(=O)NCC2=CC=NC=C2)C3=NOC(C3)C4CCC(CC4)CO | C1(c2nc(C)nc(C(=O)NCc3ccncc3)c2)CC(ON=1)C1CCC(CC1)CO |
C1=CC(=CC=C1CNCC2=CC=C(S2)F)Cl.Cl | Cl.Fc1ccc(CNCc2ccc(Cl)cc2)s1 |
C1CCC(C1)(CCS(=O)(=O)O)C#N | N#CC1(CCS(=O)(=O)O)CCCC1 |
C1=CC(=CC(=C1)NCC2=C(C=CC=C2Cl)F)N | Nc1cccc(NCc2c(F)cccc2Cl)c1 |
CNC1CCCN(C1)CC(=O)N2CCN(CC2)CC3=CC=CC=C3 | CNC1CCCN(CC(=O)N2CCN(Cc3ccccc3)CC2)C1 |
CC(CC1=CC2=C(C=C1)C=CN2COC)N | COCn1ccc2ccc(CC(C)N)cc21 |
C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)P | N1C(CCCC1)CNC(=O)c1c(ccc(c1)OCC(F)(F)F)P |
C1CCN(C1)CCNCCC2=CC(=CC=C2)F | Fc1cccc(CCNCCN2CCCC2)c1 |
CC1=C(C=CC(=N1)OC2=CC=C(C=C2)SC)C(=O)O | CSc1ccc(Oc2ccc(C(=O)O)c(C)n2)cc1 |
CC1=CN=C(C=N1)CNC2=NC(=CN=N2)C3=CC=C(C=C3)C4CCCCC4 | c1(C)ncc(nc1)CNc1nncc(-c2ccc(cc2)C2CCCCC2)n1 |
CCN1C(=C(C=N1)OC)C2(CCCC(C2C)C)O | CCn1ncc(OC)c1C1(O)CCCC(C)C1C |
CC1=C(OC(=N1)CNS(=O)(=O)C2=C(C=CN=C2)N)C | Cc1nc(CNS(=O)(=O)c2cnccc2N)oc1C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.