smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl | Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl | COc1cc(OC)c(OC)cc1/C=N/c1ccccc1Cl |
COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl | COc1cc(OC)c(OC)cc1C | O=[SH](=O)N1CCCCCC1 |
Cn1ccc(C(=O)N2CCc3ncnc(N4CCCCCC4)c3CC2)n1 | c1nc2c(c(N3CCCCCC3)n1)CCNCC2 | Cn1ccc(C(=O)N2CCc3cncnc3CC2)n1 |
Cn1ccc(C(=O)N2CCc3ncnc(N4CCCCCC4)c3CC2)n1 | Cn1ccc(C=O)n1 | C1CCCNCC1 |
Cn1ccc(C(=O)N2CCc3ncnc(N4CCCCCC4)c3CC2)n1 | O=CN1CCc2ncnc(N3CCCCCC3)c2CC1 | Cn1ccc(C(=O)N2CCc3cncnc3CC2)n1 |
Cn1ccc(C(=O)N2CCc3ncnc(N4CCCCCC4)c3CC2)n1 | Cn1cccn1 | C1CCCNCC1 |
CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N | N#Cc1c[nH]c(/N=C/c2ccco2)c1C#N | CCOc1[nH]cc(C#N)c1C#N |
CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N | CCO | N=Cc1ccco1 |
C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O | CSc1ccccc1C(=O)NCC(c1ccccc1)c1ccccc1 | CNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O |
C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O | C[C@@H]1NC(=O)NC1=O | c1ccc(Cc2ccccc2)cc1 |
C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O | CSc1ccccc1C(=O)NCC(c1ccccc1)c1ccccc1 | CNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)NC1=O |
C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O | C[C@@H]1NC(=O)NC1=O | c1ccc(Cc2ccccc2)cc1 |
Cc1nn(C)cc1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | O=C(c1ccccc1)N1CCC(F)(F)CC1 | Cc1nn(C)cc1-c1ccc(C=O)cc1 |
Cc1nn(C)cc1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | Cc1ccn(C)n1 | FC1(F)CCNCC1 |
Cc1nn(C)cc1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | O=C(c1ccccc1)N1CCC(F)(F)CC1 | Cc1nn(C)cc1-c1ccc(C=O)cc1 |
Cc1nn(C)cc1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | Cc1ccn(C)n1 | FC1(F)CCNCC1 |
Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 | CNC(=O)NCc1nnc2n1CCC2 | CNC(=O)NCc1csc(C)n1 |
Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 | Cc1nccs1 | c1nnc2n1CCC2 |
Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 | CNC(=O)NCc1nnc2n1CCC2 | CNC(=O)NCc1csc(C)n1 |
Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 | Cc1nccs1 | c1nnc2n1CCC2 |
OCc1cccc(CNc2nccc(N3CC[C@H](O)C3)n2)c1 | CNc1nccc(N2CC[C@H](O)C2)n1 | OCc1cccc(CNc2ncccn2)c1 |
OCc1cccc(CNc2nccc(N3CC[C@H](O)C3)n2)c1 | OCc1ccccc1 | O[C@H]1CCNC1 |
OCc1cccc(CNc2nccc(N3CC[C@H](O)C3)n2)c1 | Nc1nccc(N2CC[C@H](O)C2)n1 | OCc1cccc(CNc2ncccn2)c1 |
OCc1cccc(CNc2nccc(N3CC[C@H](O)C3)n2)c1 | Cc1cccc(CO)c1 | O[C@H]1CCNC1 |
O=C(CN1CCOCC1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | O=CN1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | O=C(CN1CCOCC1)N1CCCC1 |
O=C(CN1CCOCC1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | CN1CCOCC1 | c1ccc(Cc2ccccn2)cc1 |
O=C(CN1CCOCC1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | c1ccc(Cc2cccc([C@@H]3CCCN3)n2)cc1 | O=C(CN1CCOCC1)N1CCC[C@H]1c1ccccn1 |
O=C(CN1CCOCC1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | O=CCN1CCOCC1 | Cc1ccccc1 |
O=C(Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1)c1ccc2c(c1)OCO2 | O=CCn1cc(NC(=O)c2ccc3c(c2)OCO3)cn1 | O=CNc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1 |
O=C(Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1)c1ccc2c(c1)OCO2 | c1ccc([C@@H]2CCCCN2)nc1 | c1ccc2c(c1)OCO2 |
O=C(Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1)c1ccc2c(c1)OCO2 | O=C(Nc1cn[nH]c1)c1ccc2c(c1)OCO2 | O=CNc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1 |
O=C(Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1)c1ccc2c(c1)OCO2 | CC(=O)N1CCCC[C@H]1c1ccccn1 | c1ccc2c(c1)OCO2 |
CCC(CC)NC(=O)N[C@H](C)c1ccccc1Br | C[C@@H](NC=O)c1ccccc1Br | CCNC(=O)NC(CC)CC |
CCC(CC)NC(=O)N[C@H](C)c1ccccc1Br | CCC(N)CC | Brc1ccccc1 |
CC(C)CCC(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CCO2)C1 | O=C(CO[C@@H]1CCOC2(CNC2)C1)N1CCCC1 | CC(C)CCC(=O)N1CC2(CCCCO2)C1 |
CC(C)CCC(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CCO2)C1 | CC(C)CCC=O | O=C(CO)N1CCCC1 |
CC(C)CCC(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CCO2)C1 | O=C(CO[C@@H]1CCOC2(CNC2)C1)N1CCCC1 | CO[C@@H]1CCOC2(C1)CN(C(=O)CCC(C)C)C2 |
CC(C)CCC(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CCO2)C1 | CC(C)CCC=O | O=CN1CCCC1 |
CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1 | NC(=O)COC(=O)CCc1ccccc1 | CSc1ccccc1NC(=O)COC=O |
CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1 | CSc1ccccc1 | CCc1ccccc1 |
CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1 | NC(=O)COC(=O)CCc1ccccc1 | CSc1ccccc1NC(=O)COC=O |
CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1 | CSc1ccccc1 | CCc1ccccc1 |
Cn1nnc([C@@H]2CN(CC3COCCOC3)CCO2)n1 | C1CN(CC2COCCOC2)CCO1 | CN1CCO[C@H](c2nnn(C)n2)C1 |
Cn1nnc([C@@H]2CN(CC3COCCOC3)CCO2)n1 | Cn1ncnn1 | C1COCCOC1 |
Cn1nnc([C@@H]2CN(CC3COCCOC3)CCO2)n1 | C1CN(CC2COCCOC2)CCO1 | CN1CCO[C@H](c2nnn(C)n2)C1 |
Cn1nnc([C@@H]2CN(CC3COCCOC3)CCO2)n1 | Cn1ncnn1 | C1COCCOC1 |
Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | c1cnc(N2CCO[C@@H]3CNC[C@@H]3C2)nc1 | Cn1nccc1C(=O)N1C[C@@H]2CNCCO[C@@H]2C1 |
Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | Cn1nccc1C=O | c1cncnc1 |
Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | O=CN1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | Cn1nccc1C(=O)N1C[C@@H]2CNCCO[C@@H]2C1 |
Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | Cn1cccn1 | c1cncnc1 |
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1cnnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1c(CCN2CCCCC2)nnc1SCC(N)=O |
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | CCN1CCCCC1 | FC(F)(F)c1ccccc1Cl |
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1cnnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1c(CCN2CCCCC2)nnc1SCC(N)=O |
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | CCN1CCCCC1 | FC(F)(F)c1ccccc1Cl |
O=C(NCCc1ccccc1F)c1cc(COc2ccc(F)cc2F)on1 | O=Cc1cc(COc2ccc(F)cc2F)on1 | Cc1cc(C(=O)NCCc2ccccc2F)no1 |
O=C(NCCc1ccccc1F)c1cc(COc2ccc(F)cc2F)on1 | NCCc1ccccc1F | Oc1ccc(F)cc1F |
O=C(NCCc1ccccc1F)c1cc(COc2ccc(F)cc2F)on1 | O=Cc1cc(COc2ccc(F)cc2F)on1 | Cc1cc(C(=O)NCCc2ccccc2F)no1 |
O=C(NCCc1ccccc1F)c1cc(COc2ccc(F)cc2F)on1 | NCCc1ccccc1F | Oc1ccc(F)cc1F |
C[C@H](Cn1cnnc1)NC(=O)c1cccc(CC(=O)O)c1 | CC(C)NC(=O)c1cccc(CC(=O)O)c1 | C[C@H](Cn1cnnc1)NC=O |
C[C@H](Cn1cnnc1)NC(=O)c1cccc(CC(=O)O)c1 | c1nnc[nH]1 | O=C(O)Cc1ccccc1 |
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1 | CN1C(=N)S/C(=C\c2ccc(O)cc2)C1=O | COC(=O)c1ccc(/N=C2/SCC(=O)N2C)cc1 |
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1 | COC(=O)c1ccccc1 | Cc1ccc(O)cc1 |
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1 | CN1C(=N)S/C(=C\c2ccc(O)cc2)C1=O | COC(=O)c1ccc(/N=C2/SCC(=O)N2C)cc1 |
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1 | COC(=O)c1ccccc1 | Cc1ccc(O)cc1 |
O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | O=C1CN[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1 |
O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | CCCc1ccccc1 | Brc1ccccc1 |
O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | O=C1CN[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1 |
O=C1CN(CCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | CCCc1ccccc1 | Brc1ccccc1 |
CCn1nc(C)c([N+](=O)[O-])c1N[C@H]1CCCOCC1 | CCn1nc(C)cc1N[C@H]1CCCOCC1 | CCn1cc([N+](=O)[O-])c(C)n1 |
CCn1nc(C)c([N+](=O)[O-])c1N[C@H]1CCCOCC1 | O=[NH+][O-] | N[C@H]1CCCOCC1 |
Cc1ccc(Nc2nc([C@]3(C)C[C@H](C(C)C)C(=O)O3)cs2)cc1 | CC(C)[C@H]1C[C@@](C)(c2csc(N)n2)OC1=O | Cc1ccc(Nc2nccs2)cc1 |
Cc1ccc(Nc2nc([C@]3(C)C[C@H](C(C)C)C(=O)O3)cs2)cc1 | Cc1ccccc1 | CC(C)[C@H]1C[C@@H](C)OC1=O |
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O | O=C1NC(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]21C(=O)Nc2ccccc21 | CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CN[C@@]23C(=O)Nc2ccccc23)C1=O |
CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O | CCCC | Cc1ccccc1 |
Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccsc4)[C@H]4CC[C@]3(C2)O4)nc1 | O=C(Cc1ccsc1)NC[C@H]1[C@H]2CNC[C@]23CC[C@H]1O3 | Cc1ccc(N2C[C@@H]3C[C@H]4CC[C@]3(C2)O4)nc1 |
Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccsc4)[C@H]4CC[C@]3(C2)O4)nc1 | Cc1cccnc1 | CNC(=O)Cc1ccsc1 |
Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccsc4)[C@H]4CC[C@]3(C2)O4)nc1 | O=C(Cc1ccsc1)NC[C@H]1[C@H]2CNC[C@]23CC[C@H]1O3 | Cc1ccc(N2C[C@@H]3[C@H](CNC=O)[C@H]4CC[C@]3(C2)O4)nc1 |
Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccsc4)[C@H]4CC[C@]3(C2)O4)nc1 | Cc1cccnc1 | Cc1ccsc1 |
COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(C)cc2C)c1 | Cc1ccc(S(=O)(=O)NC2CC2)c(C)c1 | COc1ccc(OC)c(CN(C2CC2)[SH](=O)=O)c1 |
COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(C)cc2C)c1 | COc1ccc(OC)c(C)c1 | Cc1cccc(C)c1 |
COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(C)cc2C)c1 | Cc1ccc(S(=O)(=O)N(C)C2CC2)c(C)c1 | COc1ccc(OC)c(CN(C2CC2)[SH](=O)=O)c1 |
COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(C)cc2C)c1 | COc1ccc(OC)cc1 | Cc1cccc(C)c1 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1cccc([N+](=O)[O-])c1)C1CC1 | O=CN(Cc1cccc([N+](=O)[O-])c1)C1CC1 | CN(C(=O)c1ccc2[nH]cnc2c1)C1CC1 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1cccc([N+](=O)[O-])c1)C1CC1 | c1ccc2[nH]cnc2c1 | O=[N+]([O-])c1ccccc1 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1cccc([N+](=O)[O-])c1)C1CC1 | O=CN(Cc1cccc([N+](=O)[O-])c1)C1CC1 | CN(C(=O)c1ccc2[nH]cnc2c1)C1CC1 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1cccc([N+](=O)[O-])c1)C1CC1 | c1ccc2[nH]cnc2c1 | O=[N+]([O-])c1ccccc1 |
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 | O=C(CSc1nncs1)Nc1cccc(Cl)c1 | CCO/C(O)=N/c1nnc(SCC=O)s1 |
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 | CCOC(=N)O | Nc1cccc(Cl)c1 |
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 | O=C(CSc1nncs1)Nc1cccc(Cl)c1 | CCO/C(O)=N/c1nnc(SCC(N)=O)s1 |
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 | CCOC(=N)O | Clc1ccccc1 |
O=S(=O)(NCc1ccnc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 | CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 | O=[SH](=O)NCc1ccnc(C(F)(F)F)c1 |
O=S(=O)(NCc1ccnc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 | FC(F)(F)c1ccccn1 | Clc1ccccc1Cl |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 | C[C@@H](OC(=O)C1CCNCC1)C(=O)N[C@H]1CCS(=O)(=O)C1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C=O)CC2)cc1 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 | Cc1ccc([SH](=O)=O)cc1 | N[C@H]1CCS(=O)(=O)C1 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 | C[C@@H](OC(=O)C1CCNCC1)C(=O)N[C@H]1CCS(=O)(=O)C1 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C=O)CC2)cc1 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 | Cc1ccc([SH](=O)=O)cc1 | N[C@H]1CCS(=O)(=O)C1 |
O=C(NC[C@@H]1CCCN(Cc2cccnc2)C1)Nc1cccc(F)c1 | NC[C@@H]1CCCN(Cc2cccnc2)C1 | O=C(NC[C@@H]1CCCNC1)Nc1cccc(F)c1 |
O=C(NC[C@@H]1CCCN(Cc2cccnc2)C1)Nc1cccc(F)c1 | O=CNc1cccc(F)c1 | Cc1cccnc1 |
O=C(NC[C@@H]1CCCN(Cc2cccnc2)C1)Nc1cccc(F)c1 | NC[C@@H]1CCCN(Cc2cccnc2)C1 | O=C(NC[C@@H]1CCCNC1)Nc1cccc(F)c1 |
O=C(NC[C@@H]1CCCN(Cc2cccnc2)C1)Nc1cccc(F)c1 | O=CNc1cccc(F)c1 | Cc1cccnc1 |