smiles
stringlengths 3
806
| canonical_smiles
stringlengths 3
806
|
|---|---|
C=C1CC(CCCC)=C2CCCC12 | C=C1CC(CCCC)=C2CCCC12 |
COC(=O)C(=O)Nc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O | O(C)C(C(=O)Nc1cc2c(cc1)c1c(-c3ccccc3C1=O)n(C)c2=O)=O |
Cc1cc(NC(=O)c2ccc(n3cccn3)cc2)ccc1n1cnnn1 | Cc1cc(NC(=O)c2ccc(-n3cccn3)cc2)ccc1-n1cnnn1 |
COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cc(C)cc(C)c1 | [O-][N+](=O)c1ccc(CC(C(OC)=O)NC(=O)c2cc(cc(C)c2)C)cc1 |
Cc1nc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)[O-])c(C)c4)n4nc(C(N)=O)nc4n3)ccc2o1 | Cc1nc2cc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)[O-])c(C)c4)n4nc(C(N)=O)nc4n3)ccc2o1 |
CCCCCNc1ncc(Br)cc1[N+](=O)[O-] | CCCCCNc1ncc(Br)cc1[N+](=O)[O-] |
COCCC1CSC(=NCC[NH+](C)CCOC)N1 | COCCC1CSC(=NCC[NH+](C)CCOC)N1 |
CCCNC(=O)c1ccc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4C)c3)CC2)C(C)C)cc1Cl | CCCNC(=O)c1ccc(NC(=O)C(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccccc4C)c3)CC2)C(C)C)cc1Cl |
CC(C)(C)OC(=O)NC1CCC2C(=O)CCC12 | CC(C)(C)OC(=O)NC1CCC2C(=O)CCC12 |
CC1C[NH+](Cn2nc3n(c2=S)CCCCC3)CCO1 | C1CCCCc2nn(c(=S)n12)C[NH+]1CC(C)OCC1 |
CCc1cccc(NC(=O)N2CCOCC2c2noc(C)n2)c1 | CCc1cccc(NC(=O)N2CCOCC2c2noc(C)n2)c1 |
Cc1ccc(CS(=O)(=O)N(C)CC(O)C(F)(F)F)c(F)c1 | CN(CC(O)C(F)(F)F)S(=O)(Cc1c(cc(cc1)C)F)=O |
CC([NH3+])(c1ccccc1)c1nc(c2ccc(Br)s2)no1 | Brc1sc(cc1)-c1nc(on1)C([NH3+])(c1ccccc1)C |
CCCc1c(C(=O)NC(C)Cc2cccc(OC)c2)[nH]c(C)c1C(=O)OC | CCCc1c(C(=O)NC(C)Cc2cccc(OC)c2)[nH]c(C)c1C(=O)OC |
CCCCC1C[NH+](Cc2cc(C)cc(CC(=O)[O-])c2)CCN1c1ccc(C(F)(F)F)cn1 | c1c(C(F)(F)F)cnc(N2CC[NH+](Cc3cc(cc(c3)CC(=O)[O-])C)CC2CCCC)c1 |
COCC[NH+](CCC(N)=[NH2+])CCc1cccnc1 | COCC[NH+](CCC(N)=[NH2+])CCc1cccnc1 |
CCc1c(C)nn(C2CCS(=O)(=O)C2)c1Cl | CCc1c(C)nn(C2CCS(=O)(=O)C2)c1Cl |
CCC[NH2+]C1CC2CCC(C1)[NH+]2CCc1ccc(Cl)s1 | CCC[NH2+]C1CC2CCC(C1)[NH+]2CCc1ccc(Cl)s1 |
COc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(C)cc1 | COc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccc(C)cc1 |
Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+]CCN=C3NC2CCCCCC2)c(C)c1 | Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+]CCN=C3NC2CCCCCC2)c(C)c1 |
COCCn1ccc2cc(C(=O)NCCc3ccncc3)ccc21 | c1cnccc1CCNC(c1ccc2c(ccn2CCOC)c1)=O |
C[NH+](C)CC#Cc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12 | c1(F)cc2c([nH]c3c2cc2c4cc(F)ccc4[nH]c2c3C#CC[NH+](C)C)cc1 |
CCCCOC(=O)NC(CO)Cc1ccc(Cl)c(Cl)c1 | CCCCOC(=O)NC(CO)Cc1ccc(Cl)c(Cl)c1 |
CSc1nnc(Sc2nccnc2Cl)s1 | S(C)c1nnc(s1)Sc1nccnc1Cl |
O=S1(=O)c2cc(F)c(F)cc2Nc2cc(F)c(F)cc21 | O=S1(=O)c2cc(F)c(F)cc2Nc2cc(F)c(F)cc21 |
CC(C)(C)c1csc(CNC(=O)NCC2(O)CCCCC2)n1 | s1c(CNC(NCC2(O)CCCCC2)=O)nc(C(C)(C)C)c1 |
CCC(C)(C)[NH2+]CCOCCOc1ccccc1 | CCC(C)(C)[NH2+]CCOCCOc1ccccc1 |
C[NH2+]C(c1cc(Br)ccc1I)c1cccc2ccccc12 | C[NH2+]C(c1cc(Br)ccc1I)c1cccc2ccccc12 |
NS(=O)(=O)c1ccc(NC2CC[NH+]3CCCCC23)c(F)c1 | NS(=O)(=O)c1ccc(NC2CC[NH+]3CCCCC23)c(F)c1 |
CNc1ncnc(N(C)CC[NH+](C)C)c1C(C)C | CNc1ncnc(N(C)CC[NH+](C)C)c1C(C)C |
CC1CN(CCc2ccccc2)C(=O)CC1Nc1ccccc1 | CC1CN(CCc2ccccc2)C(=O)CC1Nc1ccccc1 |
CC(=O)Nc1ccc2[nH]c3c(c2c1)Cc1ccccc1-3 | CC(=O)Nc1ccc2[nH]c3c(c2c1)Cc1ccccc1-3 |
[NH3+]CC(=O)Nc1ccc(C(=O)ONC(=O)Cc2ccc(CCCCc3ccccc3)cc2)cc1 | O=C(c1ccc(NC(=O)C[NH3+])cc1)ONC(Cc1ccc(CCCCc2ccccc2)cc1)=O |
CC([NH2+]C(Cc1ccc(c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[n-]n1)C(=O)[O-] | CC([NH2+]C(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nn[n-]n1)C(=O)[O-] |
CC[NH2+]C(c1csc2ccccc12)C1C2CCCC21 | CC[NH2+]C(c1csc2ccccc12)C1C2CCCC21 |
CCNC(NCCn1cccn1)=[NH+]Cc1ccc(C)cc1OCCCOC | CCNC(NCCn1cccn1)=[NH+]Cc1ccc(C)cc1OCCCOC |
COCCOc1ccccc1CN=C(N)Nc1nc(c2ccc(CNC(C)=O)o2)cs1 | COCCOc1ccccc1CN=C(N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 |
Cc1cccc(NC2CC[NH+](Cc3nnc(C4CC4)o3)CC2)c1 | Cc1cccc(NC2CC[NH+](Cc3nnc(C4CC4)o3)CC2)c1 |
CCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1c1cccc(C)c1C | c1(c(C)c(-n2c(SCC(NCCC)=O)nc3c(c(c(C)s3)C)c2=O)ccc1)C |
O=[N+]([O-])c1cccc(C[NH2+]CC2CCCCCC2)c1 | O=[N+]([O-])c1cccc(C[NH2+]CC2CCCCCC2)c1 |
CS(=O)(=O)CCOC(=O)C1=CC(c2ccc(CO)cc2)=CC(C2CC2)[NH+](Cc2cc3c(cc2Br)OCO3)C=C1C(=O)OCCS(C)(=O)=O | CS(=O)(=O)CCOC(=O)C1=CC(c2ccc(CO)cc2)=CC(C2CC2)[NH+](Cc2cc3c(cc2Br)OCO3)C=C1C(=O)OCCS(C)(=O)=O |
C=CCC(C=C)C1=N[NH+]2C3=CC=CCC3C(=C3c4ccccc4N4C(=[NH+]C)C(=CN=C)[NH+](C)C34)C(CC)(CC)C2N1c1ccccc1 | C=CCC(C=C)C1=N[NH+]2C3=CC=CCC3C(=C3c4ccccc4N4C(=[NH+]C)C(=CN=C)[NH+](C)C34)C(CC)(CC)C2N1c1ccccc1 |
CCCC(CC[NH3+])CCC(=O)NCC(=O)NCC(=O)[O-] | CCCC(CC[NH3+])CCC(=O)NCC(=O)NCC(=O)[O-] |
CC(C)CC1C2C(=O)N(Cc3ccccc3)C(=O)C2C(OC(=O)[O-])(c2ccc(C(N)=[NH2+])cc2)[NH+]1CCC(N)=O | c1cc(ccc1C1(C2C(N(Cc3ccccc3)C(C2C(CC(C)C)[NH+]1CCC(=O)N)=O)=O)OC(=O)[O-])C(=[NH2+])N |
CC1(C)SC2C(NC(=O)CC([NH3+])c3ccco3)C(=O)N2C1C(=O)[O-] | CC1(C)SC2C(NC(=O)CC([NH3+])c3ccco3)C(=O)N2C1C(=O)[O-] |
CC1(C)CC(Nc2nc(NCCc3ccnc(C(F)(F)F)c3)ncc2C#N)CCC1O | CC1(C)CC(Nc2nc(NCCc3ccnc(C(F)(F)F)c3)ncc2C#N)CCC1O |
Cc1ccc(C)c(CC(=O)N2CC(CC(=O)[O-])C2)c1 | Cc1ccc(C)c(CC(=O)N2CC(CC(=O)[O-])C2)c1 |
CCC(O)COc1ccc(C)cc1Cl | CCC(O)COc1ccc(C)cc1Cl |
O=C1NC(O)(C(Cl)(Cl)CCl)NC1=O | O=C1NC(O)(C(Cl)(Cl)CCl)NC1=O |
CCCCCCCCOC(=O)c1ccc(OCS(=O)(=O)Nc2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3)c(C)c2)c(OC)c1 | CCCCCCCCOC(=O)c1ccc(OCS(=O)(=O)Nc2ccc(Oc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3)c(C)c2)c(OC)c1 |
COc1ccc(C2(C#N)CCC([NH3+])CC2)cc1OCC1CC1 | COc1ccc(C2(C#N)CCC([NH3+])CC2)cc1OCC1CC1 |
COc1ccc(CN2CCc3nn(C)c4nc(N5CCN(c6ccccc6C)CC5)nc2c34)cc1 | COc1ccc(CN2CCc3nn(C)c4nc(N5CCN(c6ccccc6C)CC5)nc2c34)cc1 |
Fc1ccc(CNc2nc3c(c4cccc(F)c4)nnn3c3ccc(Cl)cc23)cc1 | Fc1cc(ccc1)-c1c2n(c3ccc(Cl)cc3c(NCc3ccc(F)cc3)n2)nn1 |
O=C(c1c(F)cccc1F)N1CC[NH+]=C1SCc1ccc(Cl)cc1 | O=C(c1c(F)cccc1F)N1CC[NH+]=C1SCc1ccc(Cl)cc1 |
O=C(CCc1ccc(Br)cc1)N1Cc2cnc(N3CCOCC3)nc2C1 | O=C(CCc1ccc(Br)cc1)N1Cc2cnc(N3CCOCC3)nc2C1 |
COC1CC(c2nncn2C)N(C(=O)NCC2CCCC(C)C2)C1 | COC1CC(c2nncn2C)N(C(=O)NCC2CCCC(C)C2)C1 |
COCNC(=O)c1cc2c(Nc3ccc(c4ccccc4)cc3)cncc2s1 | COCNC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1 |
COc1cccc2c(CC[NH+](C)C3CC3)c[nH]c12 | COc1cccc2c(CC[NH+](C)C3CC3)c[nH]c12 |
CC(Cc1ccc(OCc2ccccc2)cc1)C([O-])=C1C(=O)OC(CC2CCCCC2)C1=O | CC(Cc1ccc(OCc2ccccc2)cc1)C([O-])=C1C(=O)OC(CC2CCCCC2)C1=O |
O=C(Cn1nnc2ccccc2c1=O)NCC1CC[NH+](C2CC2)CC1 | c12c(c(=O)n(CC(=O)NCC3CC[NH+](C4CC4)CC3)nn2)cccc1 |
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccccc3C(=O)N3CCC(C)CC3)CC2)cccc1C(=O)N1CCCC1 | Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccccc3C(=O)N3CCC(C)CC3)CC2)cccc1C(=O)N1CCCC1 |
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CSc3ccncc3)CCC12 | CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CSc3ccncc3)CCC12 |
C[NH2+]CCc1ccccc1C(=O)Nc1cc(C)ccc1Cl | C[NH2+]CCc1ccccc1C(=O)Nc1cc(C)ccc1Cl |
O=C(NCc1ccc(F)c(Cl)c1)c1cnc(N2CC[NH+](C3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)c(Cl)c1 | O=C(NCc1ccc(F)c(Cl)c1)c1cnc(N2CC[NH+](C3CC[NH+](Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)c(Cl)c1 |
CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 | CC1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1 |
CCN(c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCC([NH+](C)C)CC1 | C1CC(CCC1N(CC)c1scc(c1C)C(=O)NCc1c(cc(C)n(c1=O)C)C)[NH+](C)C |
O=C(CP(=O)([O-])[O-])NCCNC(=O)CP(=O)([O-])[O-] | O=C(CP(=O)([O-])[O-])NCCNC(=O)CP(=O)([O-])[O-] |
COc1ccc2c3c1OC1C(OC(=O)N4CC[NH+](C)CC4CNC(=O)C(CCC[NH3+])[NH+](C)C)=CCC4(C)C(C2)[NH+](C)CCC314 | COc1ccc2c3c1OC1C(OC(=O)N4CC[NH+](C)CC4CNC(=O)C(CCC[NH3+])[NH+](C)C)=CCC4(C)C(C2)[NH+](C)CCC314 |
CN1C(=CC=CC2=CC(=CC=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)CC(C)(C)C2)C(C)(C)c2cc(C(=O)O)ccc21 | CN1C(=CC=CC2=CC(=CC=CC3=[N+](C)c4ccc(C(=O)O)cc4C3(C)C)CC(C)(C)C2)C(C)(C)c2cc(C(=O)O)ccc21 |
CCOc1cccc(CCNC(=[NH+]C)N2CCSC(C)(C)C2)c1 | C(Cc1cccc(c1)OCC)NC(=[NH+]C)N1CCSC(C)(C)C1 |
CC(O)C[NH+]1CCN(CC(O)c2ccccc2C(F)(F)F)CC1C | CC(O)C[NH+]1CCN(CC(O)c2ccccc2C(F)(F)F)CC1C |
CCc1c([O-])cc(=O)[nH]c1c1ccc(N2CC[NH2+]CC2)cn1 | CCc1c([O-])cc(=O)[nH]c1-c1ccc(N2CC[NH2+]CC2)cn1 |
Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1c1cccnc1 | FC(F)(S(=O)(Oc1ccc(-c2cccnc2)c(c1)C)=O)F |
CCCCCCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(C[n+]3ccccc3)cc2)ccc1OC | C(CCCCCCCCCC)CCCCCOc1c(OC)ccc(CC(Nc2ccc(cc2)C[n+]2ccccc2)=O)c1 |
O=C(Nc1ccccn1)Nc1cc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C23CC3)ccn1 | O=C(Nc1ccccn1)Nc1cc(CN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)C23CC3)ccn1 |
Cc1cccc(C2C(=C([O-])c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2cccs2)c1 | Cc1cccc(C2C(=C([O-])c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2Cc2cccs2)c1 |
COc1c(Cl)c2c(cc1c1cc(C(=O)[O-])on1)CCC2 | Clc1c(c(-c2noc(c2)C([O-])=O)cc2c1CCC2)OC |
O=C1CCC(c2ccc(Cl)cc2C(=O)[O-])N1 | O=C1CCC(c2ccc(Cl)cc2C(=O)[O-])N1 |
CC(C)c1ccc(c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1 | CC(C)c1ccc(-c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cc1 |
C=C1C2CCC3C4(C)CC(O)CC(C)(C)C4CCC3(C1O)C2O | C=C1C2CCC3C4(C)CC(O)CC(C)(C)C4CCC3(C1O)C2O |
O=C(N1CCOCC1)N1CCc2ccsc2C1 | O=C(N1CCOCC1)N1CCc2ccsc2C1 |
Cc1cc(Cl)ccc1NC1=C(SCc2ccco2)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1=O | Cc1cc(Cl)ccc1NC1=C(SCc2ccco2)C(=O)N(c2ccc(C(=O)OCC(C)C)cc2)C1=O |
CCCCCCCCCCCCC=CCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC | CCCCCCCCCCCCC=CCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC |
O=C(NCCCC[NH+]1CCN(c2ccccc2C(F)(F)F)CC1)C1=Cc2ccccc2OC1 | O=C(NCCCC[NH+]1CCN(c2ccccc2C(F)(F)F)CC1)C1=Cc2ccccc2OC1 |
CCCCCCCCCCCCCC(O)N1C#CC(C)=[N+](CC(=O)O)CCC1 | CCCCCCCCCCCCCC(O)N1C#CC(C)=[N+](CC(=O)O)CCC1 |
CCCCN(CC(=O)Nc1c(C)cccc1C(C)C)S(C)(=O)=O | c1(NC(=O)CN(S(=O)(C)=O)CCCC)c(cccc1C)C(C)C |
C=C(C)C1CCC2(COC(=O)CCCCCCCCCCCCCCCCC)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12 | C=C(C)C1CCC2(COC(=O)CCCCCCCCCCCCCCCCC)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCCCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12 |
CC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)Nc1nn[n-]n1 | C(=O)(Nc1nn[n-]n1)C(C(C)(C)C)NC(=O)c1c2c(n(CC3CCCCC3)n1)cccc2 |
CC1(NC(=O)OCc2ccccc2)Cc2cc(c3ccc(F)cc3)nc(Cl)c2O1 | CC1(NC(=O)OCc2ccccc2)Cc2cc(-c3ccc(F)cc3)nc(Cl)c2O1 |
CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc(Cl)c1Cl | CCC(OC(=O)c1cc2c(s1)CCCC2)C(=O)Nc1cccc(Cl)c1Cl |
CC(C)CCOc1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1 | CC(C)CCOc1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1 |
Cn1c(N)c(c2ccccn2)n(C)c1=S | Cn1c(N)c(-c2ccccn2)n(C)c1=S |
CCCc1cc(C(=O)NCC2CCCCO2)cc(NN)n1 | C1(CNC(=O)c2cc(CCC)nc(c2)NN)OCCCC1 |
O=C(c1ccccc1F)N1N=C(c2ccc(Br)cc2)CC1c1ccco1 | O=C(c1ccccc1F)N1N=C(c2ccc(Br)cc2)CC1c1ccco1 |
Nc1cccc(n2c(=S)[nH]c3ccccc32)c1 | Nc1cccc(-n2c(=S)[nH]c3ccccc32)c1 |
Cn1cc(C2CCN(C(=O)NCc3ccc(C(=O)[O-])cc3)CC2)cn1 | Cn1cc(C2CCN(C(=O)NCc3ccc(C(=O)[O-])cc3)CC2)cn1 |
Nc1cc(c2c(Cl)ccc(Cl)c2Cl)c[nH]c1=O | Nc1cc(-c2c(Cl)ccc(Cl)c2Cl)c[nH]c1=O |
C=CCC(C#N)C1C2CC3CC(C2)CC1C3 | C1C2CC3CC(C2)C(C1C3)C(C#N)CC=C |
CCC[NH2+]Cc1ccc(c2ccc(C)c(C(F)(F)F)c2)s1 | c1cc(C)c(cc1-c1sc(C[NH2+]CCC)cc1)C(F)(F)F |
COC(=O)CC1COC(C2CCC[NH+](C)C2)O1 | C1CC[NH+](CC1C1OCC(O1)CC(=O)OC)C |
Subsets and Splits