smiles
stringlengths 3
806
| canonical_smiles
stringlengths 3
806
|
|---|---|
CC(O)C1CCC(=O)N1c1ccc(Cl)c(Cl)c1 | CC(O)C1CCC(=O)N1c1ccc(Cl)c(Cl)c1 |
O=C(NC1(C(=O)CC(Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1 | O=C(NC1(C(=O)CC(Cc2ccccc2F)B(O)O)CC1)c1ccc(Cl)cc1 |
Cc1cc(C(=O)N2CCC(C(N)=[NH+]O)CC2)ccc1Cl | Cc1cc(C(=O)N2CCC(C(N)=[NH+]O)CC2)ccc1Cl |
S=c1[nH]c2cc(Cl)ccc2n1c1cccc(n2c(=S)[nH]c3cc(Cl)ccc32)n1 | S=c1[nH]c2cc(Cl)ccc2n1-c1cccc(-n2c(=S)[nH]c3cc(Cl)ccc32)n1 |
CCC[NH2+]C(c1cccc(C)c1)C1(C)CCCCO1 | CCC[NH2+]C(c1cccc(C)c1)C1(C)CCCCO1 |
CC1=CP(=O)(c2cc([N+](=O)[O-])ccc2Cl)CC1 | [O-][N+](c1cc(c(Cl)cc1)P1(=O)C=C(CC1)C)=O |
CC(C)c1ccc(C2[NH2+]CCNC2=O)cc1 | CC(C)c1ccc(C2[NH2+]CCNC2=O)cc1 |
Cc1cccc(N2CC(CC#N)NCC2C)c1C | C(CC1CN(c2c(C)c(ccc2)C)C(CN1)C)#N |
CCC(C)NC(=O)c1cc(N)cc(c2cnc(NC(C)(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH+]C(=O)OCc3ccccc3)cc2)c1 | CCC(C)NC(=O)c1cc(N)cc(-c2cnc(NC(C)(C)C)c(=O)n2CC(=O)NCc2ccc(C(N)=[NH+]C(=O)OCc3ccccc3)cc2)c1 |
Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)nn1Cc1cccc(C(F)(F)F)c1 | Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)nn1Cc1cccc(C(F)(F)F)c1 |
CCC1CCC(C)N1c1nc(Cl)ccc1N | CCC1CCC(C)N1c1nc(Cl)ccc1N |
CCCC1(C(O)c2cccc(C3CCC(=O)C3CC=CCCCC(=O)[O-])c2)CCC1 | CCCC1(C(O)c2cccc(C3CCC(=O)C3CC=CCCCC(=O)[O-])c2)CCC1 |
CC(C)n1ncnc1CC(C)(C[NH2+]C1CC1)C1CC1 | CC(C)n1ncnc1CC(C)(C[NH2+]C1CC1)C1CC1 |
CC1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=Nc2ccccc2N1 | CC1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=Nc2ccccc2N1 |
O=C(OC1CCC2CCC[NH+]1C2)C(c1ccccc1)c1ccccc1 | C12C[NH+](CCC1)C(OC(=O)C(c1ccccc1)c1ccccc1)CC2 |
CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)Nc4ccc(C)c(F)c4)c3C)CC2)c1C | CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)Nc4ccc(C)c(F)c4)c3C)CC2)c1C |
Cc1ccc(SC(C)C(=O)NN=Cc2ccc(OCc3ccc4ccccc4c3)cc2)cc1 | Cc1ccc(SC(C)C(=O)NN=Cc2ccc(OCc3ccc4ccccc4c3)cc2)cc1 |
COCCN(C(C)C1CC1)C(C(C)N)C(F)(F)F | COCCN(C(C)C1CC1)C(C(C)N)C(F)(F)F |
CC[NH2+]Cc1cc(F)ccc1c1ccc2c(c1)COC2 | CC[NH2+]Cc1cc(F)ccc1-c1ccc2c(c1)COC2 |
NC(=O)OC1(c2ccc(c3c(=O)c4ccnc(c5cccnc5)c4oc3c3ccccc3)cc2)CCC1 | c1cccc(c1)-c1oc2c(-c3cccnc3)nccc2c(c1-c1ccc(C2(CCC2)OC(N)=O)cc1)=O |
CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(c4ccc(F)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1 | CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(F)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1 |
O=C(NCC1(CO)CC1)C(=O)NC1CC1 | O=C(NCC1(CO)CC1)C(=O)NC1CC1 |
O=c1[nH]c2ccccc2cc1c1csc(c2ccc(c3csnn3)cc2)n1 | O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(-c3csnn3)cc2)n1 |
O=C=NC1CSC2CC(=O)N2C1N=C=O | C(=O)=NC1CSC2N(C1N=C=O)C(=O)C2 |
CCC1CCCCN1c1ccc2c(c1)CCCN2C(=O)c1cc(OC)n(C)n1 | CCC1CCCCN1c1ccc2c(c1)CCCN2C(=O)c1cc(OC)n(C)n1 |
CC[NH2+]Cc1cc(Br)c(C)c(S(=O)(=O)NC)c1 | CC[NH2+]Cc1cc(Br)c(C)c(S(=O)(=O)NC)c1 |
Cc1ccc(n2cnnn2)cc1NCc1ccc(CO)o1 | Cc1ccc(-n2cnnn2)cc1NCc1ccc(CO)o1 |
COc1ccc(CC[NH+]2CCN(C(=O)c3cccc(C)c3NC(=O)c3ccncc3)CC2)cc1 | C1N(CC[NH+](CCc2ccc(OC)cc2)C1)C(=O)c1cccc(c1NC(c1ccncc1)=O)C |
C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)c6ccccc6)ccc5c4)c(CCC)c3)c(OCCCCCCOC(=O)C=C)cc2c1 | c1c2cc(ccc2cc(OC(=O)c2ccccc2)c1)C(=O)Oc1c(cc(cc1)OC(c1cc2c(cc(cc2)OCCCCCCOC(=O)C=C)cc1OCCCCCCOC(=O)C=C)=O)CCC |
COc1ccccc1c1ccccc1c1ccccn1 | COc1ccccc1-c1ccccc1-c1ccccn1 |
CC(C)(O)CNc1cc(Oc2ccccc2)nn2c1[nH+]cc2c1ccc(C(=S)NC2CC2)cc1 | CC(C)(O)CNc1cc(Oc2ccccc2)nn2c(-c3ccc(C(=S)NC4CC4)cc3)c[nH+]c12 |
CCOC(=O)CC1Cc2cc(O)ccc2CN(CCc2ccccc2)C1=O | CCOC(=O)CC1Cc2cc(O)ccc2CN(CCc2ccccc2)C1=O |
COC(=O)c1nsc(NC(=O)c2cccc(OC(C)=O)c2)n1 | s1c(NC(=O)c2cc(OC(=O)C)ccc2)nc(C(=O)OC)n1 |
Fc1cccc(c2nnn(Cc3cc(Cl)cc4c3OCOC4)n2)c1 | Fc1cccc(-c2nnn(Cc3cc(Cl)cc4c3OCOC4)n2)c1 |
COc1ccc(N2CC(C(=O)Nc3cccc(c4nc(c5ccc(OC)cc5)no4)c3)CC2=O)cc1 | COc1ccc(-c2noc(-c3cccc(NC(=O)C4CC(=O)N(c5ccc(OC)cc5)C4)c3)n2)cc1 |
C=C(COc1cc(c2ccc3c(c2)CC[NH+](C)CC3)cc2ncccc12)C(=CC=C[NH3+])C(N)=O | C=C(COc1cc(-c2ccc3c(c2)CC[NH+](C)CC3)cc2ncccc12)C(=CC=C[NH3+])C(N)=O |
CNc1cc(c2ccnn2C)nc(N)n1 | CNc1cc(-c2ccnn2C)nc(N)n1 |
[NH3+]CC(=O)c1cc2c(cc1F)OCCCO2 | [NH3+]CC(=O)c1cc2c(cc1F)OCCCO2 |
CCOC(=O)c1cc2cc(NC)c(N)cc2n1C | CCOC(=O)c1cc2cc(NC)c(N)cc2n1C |
CC(c1ccccc1)c1nnc(S(=O)(=O)Cl)n1C(C)C | CC(c1ccccc1)c1nnc(S(=O)(=O)Cl)n1C(C)C |
NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(c3cccs3)n2Cc2ccccc2)cc1 | NS(=O)(=O)c1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1 |
CCCCCCC=CC1CC1(CC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)OCC | CCCCCCC=CC1CC1(CC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)CCc1cc(C)cc(F)c1)C(=O)OCC |
CCCCCCCCN(c1ccc(C(=O)Oc2ccccc2)cc1)[Si](CCCC)(CCCC)CCCC | CCCCCCCCN(c1ccc(C(=O)Oc2ccccc2)cc1)[Si](CCCC)(CCCC)CCCC |
COc1ccc(C2CC2C(=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 | C(=O)(C1CC1c1cc(c(OC)cc1)B1OC(C(C)(O1)C)(C)C)[O-] |
Nc1ccccc1NC(=O)CSc1cc2ccccc2[nH]1 | C(C(=O)Nc1ccccc1N)Sc1cc2ccccc2[nH]1 |
C=CCN=c1scc(c2ccccc2)n1N=C(C)c1ccc(O)cc1 | c1c(n(c(=NCC=C)s1)N=C(C)c1ccc(O)cc1)-c1ccccc1 |
CCOC(=O)c1cc(NC(=O)c2ccc(F)c(Cl)c2)ccc1Oc1cncc(Cl)c1 | c1(Cl)cc(C(Nc2cc(C(OCC)=O)c(cc2)Oc2cc(cnc2)Cl)=O)ccc1F |
[NH3+]C(c1ccccc1Cl)C1CCCOCC1 | [NH3+]C(c1ccccc1Cl)C1CCCOCC1 |
CC(C)(C)NC(=O)COC(=O)c1cccc(Oc2ccccc2)c1 | O(c1ccccc1)c1cccc(C(OCC(NC(C)(C)C)=O)=O)c1 |
ICCCCCSc1ccccc1 | ICCCCCSc1ccccc1 |
O=C(NCCCn1cnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1 | O=C(NCCCn1cnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1 |
C[NH2+]CCCc1ncc(c2cnn(c3ccccc3)c2)o1 | C[NH2+]CCCc1ncc(-c2cnn(-c3ccccc3)c2)o1 |
O=C([O-])CNC(=O)c1c([O-])c2ccc(F)cc2oc1=O | O=C([O-])CNC(=O)c1c([O-])c2ccc(F)cc2oc1=O |
COc1ccc2nc(c3ccc(N)c(OC)c3)[nH]c2c1 | c1c(-c2nc3c(cc(OC)cc3)[nH]2)ccc(N)c1OC |
CCC(=O)Cn1cnc2c1c(=O)n(C1CC1)c(=O)n2c1ccccc1OC | C(C)C(Cn1c2c(=O)n(c(=O)n(-c3c(OC)cccc3)c2nc1)C1CC1)=O |
C[NH2+]C(CCSc1cc(C)cc(C)n1)C(N)=O | C[NH2+]C(CCSc1cc(C)cc(C)n1)C(N)=O |
Cc1cc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(C)cc1Cl | Cc1cc(S(=O)(=O)NCCCn2nc(C)c(Br)c2C)c(C)cc1Cl |
Cc1ccccc1N(I)c1cccc2c1sc1c(C3CCCCC3)cccc12 | c1ccc2c(sc3c2cccc3N(I)c2ccccc2C)c1C1CCCCC1 |
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1 | CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NCc2n[nH]c(=S)n2C2CC2)cc1 |
Cc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)cc1C | S=C(Nc1cc(C)c(cc1)C)N1CCN(CC1)S(=O)(c1ccc(F)c(c1F)F)=O |
CCCNc1nc(CC)nc(C)c1C(=O)[O-] | CCCNc1nc(CC)nc(C)c1C(=O)[O-] |
Cc1nc2cccc(CC(C)C(=O)[O-])n2n1 | C(C(C)C([O-])=O)c1cccc2nc(nn21)C |
CC(C)[NH+]1CCC(CNc2ncnc3c2CCCC3)C1 | C1CCc2ncnc(NCC3C[NH+](C(C)C)CC3)c2C1 |
c1nc(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cs1 | c1nc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cs1 |
CCCCN(CC(N)=O)c1ccc(C=O)cc1Br | CCCCN(CC(N)=O)c1ccc(C=O)cc1Br |
Cc1ccc(NC(=O)Cn2c(Nc3cccc(F)c3)nc(C)cc2=O)c(Br)c1 | Cc1ccc(NC(=O)Cn2c(Nc3cccc(F)c3)nc(C)cc2=O)c(Br)c1 |
N#Cc1cc([N+](=O)[O-])nc(OC(F)(F)F)c1CC(=O)[O-] | C(c1c(nc([N+](=O)[O-])cc1C#N)OC(F)(F)F)C(=O)[O-] |
O=C(CCCc1nc2ccccc2s1)N1CCN(C(=O)C2CCCO2)CC1 | O=C(CCCc1nc2ccccc2s1)N1CCN(C(=O)C2CCCO2)CC1 |
Cc1noc(C2CCC[NH+](CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)C2)n1 | Cc1noc(C2CCC[NH+](CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)C2)n1 |
Cc1cc(C(C)NC(=O)c2cccc(F)c2N)c(C)s1 | Cc1cc(C(C)NC(=O)c2cccc(F)c2N)c(C)s1 |
CCC(O)(CC)C[NH2+]Cc1ccc(Cl)s1 | CCC(O)(CC)C[NH2+]Cc1ccc(Cl)s1 |
Cc1ccc(N2CC(F)=C[NH+]=C2n2c(C)nc3cc(F)c(F)cc32)cc1 | n1(c2cc(c(F)cc2nc1C)F)C1=[NH+]C=C(F)CN1c1ccc(cc1)C |
CCCOc1ccc(C=C2SC(N)=[NH+]C2=O)cc1 | CCCOc1ccc(C=C2SC(N)=[NH+]C2=O)cc1 |
CC(C)c1ccc2c(c1)sc1c(C(=O)Nc3nn[n-]n3)cnc(=O)n12 | CC(C)c1ccc2c(c1)sc1c(C(=O)Nc3nn[n-]n3)cnc(=O)n12 |
NS(=O)(=O)NC1CCCS(=O)(=O)C1 | NS(=O)(=O)NC1CCCS(=O)(=O)C1 |
COC(=O)c1ccc(NC(=O)c2oc3c(c2C)C(=NNC(=O)c2ccccc2)CCC3)cc1 | C1CCc2oc(C(Nc3ccc(C(=O)OC)cc3)=O)c(C)c2C1=NNC(c1ccccc1)=O |
COC(=O)CSc1nnc(c2cc(C)n(C)n2)s1 | c1(-c2nnc(SCC(=O)OC)s2)nn(c(C)c1)C |
CCCC[N+](CCC)(CCCC)CC1=CCCC=C1 | CCCC[N+](CCC)(CCCC)CC1=CCCC=C1 |
CC(OCCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1 | CC(OCCCNC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1 |
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(CS(=O)(=O)[O-])C1O)OC(=O)CCCCCCCCCCCCCCC | CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(CS(=O)(=O)[O-])C1O)OC(=O)CCCCCCCCCCCCCCC |
CCCC(C)([NH2+]CC(=O)NC(=O)NC1CCCC1)C(=O)[O-] | C(NC1CCCC1)(=O)NC(=O)C[NH2+]C(C(=O)[O-])(CCC)C |
CCCCC(NC=O)NN1CCCCCC1=O | C1CCCCC(N1NC(NC=O)CCCC)=O |
CCC[NH2+]C(CCOC)c1ccncc1F | CCC[NH2+]C(CCOC)c1ccncc1F |
CCOCCCNC(NCc1ccc(Cn2ccccc2=O)cc1)=[NH+]C | CCOCCCNC(NCc1ccc(Cn2ccccc2=O)cc1)=[NH+]C |
O=C1COc2ccccc2N1CC[NH+]1CCC(C2(C(=O)NCCCc3ccccc3)C=CC=CC2)CC1 | O=C1COc2ccccc2N1CC[NH+]1CCC(C2(C(=O)NCCCc3ccccc3)C=CC=CC2)CC1 |
CCOc1cnc(CO)cc1c1ccc(C)c(Cl)c1 | CCOc1cnc(CO)cc1-c1ccc(C)c(Cl)c1 |
[NH3+]CC=CC(=O)Nc1cccc(Cl)c1 | [NH3+]CC=CC(=O)Nc1cccc(Cl)c1 |
C=C(Br)C[NH2+]Cc1cc(C)oc1C | Cc1c(C[NH2+]CC(=C)Br)cc(C)o1 |
CC(=O)C1CC(C)=C(C(=O)[O-])C1c1cc(Cl)ccc1O | c1cc(c(cc1Cl)C1C(C(C)=O)CC(C)=C1C(=O)[O-])O |
CC1CN(CC(F)(F)F)C(C)(C)C[NH2+]1 | CC1CN(CC(F)(F)F)C(C)(C)C[NH2+]1 |
Cc1cccc(Oc2ccc(C3(C[NH3+])CC3)cc2)c1 | Cc1cccc(Oc2ccc(C3(C[NH3+])CC3)cc2)c1 |
O=C1c2cccc3c(NN=Cc4c(O)ccc5ccccc45)ccc(c23)C(=O)N1N=Cc1c(O)ccc2ccccc12 | O=C1c2cccc3c(NN=Cc4c(O)ccc5ccccc45)ccc(c23)C(=O)N1N=Cc1c(O)ccc2ccccc12 |
CCC(C)(Oc1ccccc1Oc1ccc(N)c(N)c1)C1CCCC[NH2+]1 | CCC(C)(Oc1ccccc1Oc1ccc(N)c(N)c1)C1CCCC[NH2+]1 |
O=CC1CC1C1=CCC=CC(COc2ccc(c3ccn[nH]3)nc2)=C1 | O=CC1CC1C1=CCC=CC(COc2ccc(-c3ccn[nH]3)nc2)=C1 |
Clc1ccc(c2ccn3c(nnc3c3ccc(Cl)cc3)n2)cc1 | Clc1ccc(-c2ccn3c(-c4ccc(Cl)cc4)nnc3n2)cc1 |
CC(C)NS(=O)(=O)c1cccc(Nc2nc(N3CCN(c4ccc(N)cc4)CC3)ncc2Br)c1 | CC(C)NS(=O)(=O)c1cccc(Nc2nc(N3CCN(c4ccc(N)cc4)CC3)ncc2Br)c1 |
CCN(Cc1ccccc1)C(=O)c1cc(C)n(c2ccccc2)n1 | n1(-c2ccccc2)nc(C(=O)N(CC)Cc2ccccc2)cc1C |
C[NH2+]C(c1cc2cc(C)ccc2o1)c1cc(Cl)ccc1C | C[NH2+]C(c1cc2cc(C)ccc2o1)c1cc(Cl)ccc1C |
O=C([O-])Cc1ccc(Sc2ccc(CCOO)cc2)cc1 | c1cc(CCOO)ccc1Sc1ccc(CC(=O)[O-])cc1 |
C=C(COC(=O)CC(C)=O)COC(=O)CC(C)=O | C=C(COC(=O)CC(C)=O)COC(=O)CC(C)=O |
Subsets and Splits