smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
O=C(C[C@@H](c1ccccc1)c1ncc[nH]1)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1 | CC(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1 | O=C(C[C@@H](c1ccccc1)c1ncc[nH]1)Nc1ccccc1 |
O=C(C[C@@H](c1ccccc1)c1ncc[nH]1)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1 | c1ccc(Cc2ncc[nH]2)cc1 | c1n[nH]c(C2CC2)n1 |
Cn1c(Sc2nc3ccccc3s2)nnc1C1CCNCC1 | Cn1c(S)nnc1C1CCNCC1 | Cn1cnnc1Sc1nc2ccccc2s1 |
Cn1c(Sc2nc3ccccc3s2)nnc1C1CCNCC1 | c1ccc2scnc2c1 | C1CCNCC1 |
Cn1c(Sc2nc3ccccc3s2)nnc1C1CCNCC1 | Cn1cnnc1C1CCNCC1 | Cn1cnnc1Sc1nc2ccccc2s1 |
Cn1c(Sc2nc3ccccc3s2)nnc1C1CCNCC1 | Sc1nc2ccccc2s1 | C1CCNCC1 |
CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | c1csc(CN2CC[C@H]3OCC[C@@H]3C2)c1 | CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCNC2 |
CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | CCNS(=O)(=O)CC | Cc1cccs1 |
CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | CC[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCNC2 |
CCS(=O)(=O)NCC[C@@]12CCO[C@@H]1CCN(Cc1cccs1)C2 | CCS(N)(=O)=O | Cc1cccs1 |
Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 | N#Cc1ccccc1S(=O)(=O)N1CCCCC1 | Cc1ccc(C(=O)C2CCN([SH](=O)=O)CC2)cc1 |
Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 | Cc1ccc(C=O)cc1 | N#Cc1ccccc1 |
C[C@@H](N)C(=O)N(Cc1ccco1)C[C@H]1CCCO1 | c1coc(CNC[C@H]2CCCO2)c1 | C[C@@H](N)C(=O)NCc1ccco1 |
C[C@@H](N)C(=O)N(Cc1ccco1)C[C@H]1CCCO1 | C[C@@H](N)C=O | C[C@H]1CCCO1 |
C[C@@H](N)C(=O)N(Cc1ccco1)C[C@H]1CCCO1 | C[C@@H](N)C(=O)NC[C@H]1CCCO1 | C[C@@H](N)C(=O)NCc1ccco1 |
C[C@@H](N)C(=O)N(Cc1ccco1)C[C@H]1CCCO1 | Cc1ccco1 | C[C@H]1CCCO1 |
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1 | O=CN1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 | C=CCOc1ccc(C(=O)N2CCNC(=O)C2)cc1 |
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1 | C=CCOc1ccccc1 | CC(=O)OCc1ccccc1 |
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1 | O=CN1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 | C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2C)cc1 |
C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCc2ccccc2)cc1 | C=CCOc1ccccc1 | O=COCc1ccccc1 |
Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccccc3)c2n1 | Cc1ccn2nc(C)c(-c3ccccc3)c2n1 | Cc1cc(-n2ccnc2)n2nc(C)cc2n1 |
Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccccc3)c2n1 | c1c[nH]cn1 | c1ccccc1 |
CNc1ccnc(NCCCN2CCC(C(N)=O)CC2)n1 | NCCCN1CCC(C(N)=O)CC1 | CNc1ccnc(NCCCN2CCCCC2)n1 |
CNc1ccnc(NCCCN2CCC(C(N)=O)CC2)n1 | CNc1ccncn1 | NC=O |
Cc1ccc(CN2CCN(c3ccc4cccc(Cl)c4n3)CC2=O)cc1C | CN1CCN(c2ccc3cccc(Cl)c3n2)CC1=O | Cc1ccc(CN2CCNCC2=O)cc1C |
Cc1ccc(CN2CCN(c3ccc4cccc(Cl)c4n3)CC2=O)cc1C | Cc1ccccc1C | Clc1cccc2cccnc12 |
Cc1ccc(CN2CCN(c3ccc4cccc(Cl)c4n3)CC2=O)cc1C | O=C1CN(c2ccc3cccc(Cl)c3n2)CCN1 | Cc1ccc(CN2CCNCC2=O)cc1C |
Cc1ccc(CN2CCN(c3ccc4cccc(Cl)c4n3)CC2=O)cc1C | Cc1ccc(C)c(C)c1 | Clc1cccc2cccnc12 |
Cc1cc(N2CCN(CCO)CC2)n2nc(-c3ccccc3)c(C)c2n1 | Cc1ccn2nc(-c3ccccc3)c(C)c2n1 | Cc1cc(N2CCN(CCO)CC2)n2ncc(C)c2n1 |
Cc1cc(N2CCN(CCO)CC2)n2nc(-c3ccccc3)c(C)c2n1 | OCCN1CCNCC1 | c1ccccc1 |
Cc1cc(N2CCN(CCO)CC2)n2nc(-c3ccccc3)c(C)c2n1 | Cc1ccn2nc(-c3ccccc3)c(C)c2n1 | Cc1cc(N2CCN(CCO)CC2)n2ncc(C)c2n1 |
Cc1cc(N2CCN(CCO)CC2)n2nc(-c3ccccc3)c(C)c2n1 | OCCN1CCNCC1 | c1ccccc1 |
O=C(NC1CCCCCC1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 | O=C(c1ccc2[nH]ccc2c1)N1CCCCC1 | O=CN1CCC[C@H](C(=O)NC2CCCCCC2)C1 |
O=C(NC1CCCCCC1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 | O=CNC1CCCCCC1 | c1ccc2[nH]ccc2c1 |
O=C(NC1CCCCCC1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 | NC(=O)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 | O=C(NC1CCCCCC1)[C@H]1CCCNC1 |
O=C(NC1CCCCCC1)[C@H]1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1 | C1CCCCCC1 | O=Cc1ccc2[nH]ccc2c1 |
COCCOc1ccc(CC(=O)N[C@@H](CO)c2ccccn2)cc1 | CC(=O)N[C@@H](CO)c1ccccn1 | COCCOc1ccc(CC(=O)NCCO)cc1 |
COCCOc1ccc(CC(=O)N[C@@H](CO)c2ccccn2)cc1 | COCCOc1ccccc1 | c1ccncc1 |
COCCOc1ccc(CC(=O)N[C@@H](CO)c2ccccn2)cc1 | CC(=O)N[C@@H](CO)c1ccccn1 | COCCOc1ccc(CC(=O)NCCO)cc1 |
COCCOc1ccc(CC(=O)N[C@@H](CO)c2ccccn2)cc1 | COCCOc1ccccc1 | c1ccncc1 |
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1cccc([N+](=O)[O-])c1 | CC(=O)OCc1cccc([N+](=O)[O-])c1 | CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1ccccc1 |
CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1cccc([N+](=O)[O-])c1 | CC(=O)N1C=Cc2ccccc2C1 | O=[NH+][O-] |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@H](C)O1 | O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc([SH](=O)=O)cc1 | C[C@@H]1CN(S(=O)(=O)c2ccc(N)cc2)C[C@H](C)O1 |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@H](C)O1 | C[C@@H]1CNC[C@H](C)O1 | O=CC[C@H]1Oc2ccccc2NC1=O |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@H](C)O1 | O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc([SH](=O)=O)cc1 | C[C@@H]1CN(S(=O)(=O)c2ccc(NC=O)cc2)C[C@H](C)O1 |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)C[C@H]3Oc4ccccc4NC3=O)cc2)C[C@H](C)O1 | C[C@@H]1CNC[C@H](C)O1 | C[C@H]1Oc2ccccc2NC1=O |
CCc1nnc([C@H](C)Nc2cnn(Cc3ccc(Cl)cc3)c2)o1 | Nc1cnn(Cc2ccc(Cl)cc2)c1 | CCc1nnc([C@H](C)Nc2cn[nH]c2)o1 |
CCc1nnc([C@H](C)Nc2cnn(Cc3ccc(Cl)cc3)c2)o1 | CCc1nnc(CC)o1 | Cc1ccc(Cl)cc1 |
CCc1nnc([C@H](C)Nc2cnn(Cc3ccc(Cl)cc3)c2)o1 | Nc1cnn(Cc2ccc(Cl)cc2)c1 | CCc1nnc([C@H](C)Nc2cn[nH]c2)o1 |
CCc1nnc([C@H](C)Nc2cnn(Cc3ccc(Cl)cc3)c2)o1 | CCc1nnc(CC)o1 | Cc1ccc(Cl)cc1 |
Cc1c(Cl)cccc1-c1ccc(CNc2nc[nH]n2)o1 | c1coc(CNc2nc[nH]n2)c1 | Cc1c(Cl)cccc1-c1ccc(CN)o1 |
Cc1c(Cl)cccc1-c1ccc(CNc2nc[nH]n2)o1 | Cc1ccccc1Cl | c1nc[nH]n1 |
Cc1c(Cl)cccc1-c1ccc(CNc2nc[nH]n2)o1 | c1coc(CNc2nc[nH]n2)c1 | Cc1ccc(-c2cccc(Cl)c2C)o1 |
Cc1c(Cl)cccc1-c1ccc(CNc2nc[nH]n2)o1 | Cc1ccccc1Cl | Nc1nc[nH]n1 |
Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)nn1-c1ccccc1 | COC(=O)c1cc(C)n(-c2ccccc2)n1 | Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)n[nH]1 |
Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)nn1-c1ccccc1 | O=C1CCCN1C1CC1 | c1ccccc1 |
Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)nn1-c1ccccc1 | Cc1ccnn1-c1ccccc1 | Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)n[nH]1 |
Cc1cc(C(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)nn1-c1ccccc1 | O=COC[C@@H]1CC(=O)N(C2CC2)C1 | c1ccccc1 |
COc1cccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCOCC2)c1 | O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1 | COc1cccc([C@H](CNC=O)N2CCOCC2)c1 |
COc1cccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCOCC2)c1 | COc1ccccc1 | O=CNc1ccccc1 |
COc1cccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCOCC2)c1 | O=C(NCCN1CCOCC1)C(=O)Nc1ccccc1 | COc1cccc([C@H](CNC(=O)C=O)N2CCOCC2)c1 |
COc1cccc([C@H](CNC(=O)C(=O)Nc2ccccc2)N2CCOCC2)c1 | COc1ccccc1 | Nc1ccccc1 |
CCOC(=O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1Cl | S=C(NC[C@H]1CCCO1)Nc1cccc(Cl)c1 | CCOC(=O)c1ccc(NC=S)cc1Cl |
CCOC(=O)c1ccc(NC(=S)NC[C@H]2CCCO2)cc1Cl | CCOC=O | NC[C@H]1CCCO1 |
Nc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 | O=C(CS)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 | Nc1nc(SCC(=O)NC2CCCCC2)nc2sc3c(c12)CCCC3 |
Nc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 | Nc1ncnc2sc3c(c12)CCCC3 | O=S1(=O)CCCC1 |
Nc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 | O=C(CS)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 | Nc1nc(SCC(=O)NC2CCCCC2)nc2sc3c(c12)CCCC3 |
Nc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)nc2sc3c(c12)CCCC3 | Nc1ncnc2sc3c(c12)CCCC3 | O=S1(=O)CCCC1 |
CC(C)(O)CONC(=O)[C@H]1CSCCS1 | CONC(=O)[C@H]1CSCCS1 | CC(C)(O)CONC=O |
CC(C)(O)CONC(=O)[C@H]1CSCCS1 | CC(C)O | C1CSCCS1 |
C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1Cc1ccccc1 | C[C@@H]1CCCN1Cc1ccccc1 | C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1 |
C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1Cc1ccccc1 | NC(=O)NCC(F)(F)CO | Cc1ccccc1 |
C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1Cc1ccccc1 | C[C@@H]1CCCN1Cc1ccccc1 | C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1 |
C[C@@H]1C[C@H](NC(=O)NCC(F)(F)CO)CN1Cc1ccccc1 | NC(=O)NCC(F)(F)CO | Cc1ccccc1 |
NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | NC(=O)COC(=O)c1cccc(N)c1 |
NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 | NC(=O)COC=O | O=[SH](=O)c1ccccc1 |
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O | Cc1cccc(C)c1OC[C@@H](O)Cn1cnc2ccccc21 | C=CCN1C[C@H](c2nc3ccccc3n2C)CC1=O |
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O | C=CCN1CCCC1=O | Cc1cccc(C)c1OCCO |
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O | Cc1cccc(C)c1OC[C@@H](O)Cn1cnc2ccccc21 | C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](C)O)CC1=O |
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O | C=CCN1CCCC1=O | Cc1cccc(C)c1O |
Cc1cc(CN2C[C@H]3CN(Cc4c[nH]nc4-c4ccccc4)C[C@]3(CO)C2)on1 | OC[C@@]12CNC[C@H]1CN(Cc1c[nH]nc1-c1ccccc1)C2 | Cc1cc(CN2C[C@H]3CNC[C@]3(CO)C2)on1 |
Cc1cc(CN2C[C@H]3CN(Cc4c[nH]nc4-c4ccccc4)C[C@]3(CO)C2)on1 | Cc1cc(C)on1 | Cc1c[nH]nc1-c1ccccc1 |
Cc1cc(CN2C[C@H]3CN(Cc4c[nH]nc4-c4ccccc4)C[C@]3(CO)C2)on1 | CN1C[C@H]2CN(Cc3c[nH]nc3-c3ccccc3)C[C@]2(CO)C1 | Cc1cc(CN2C[C@H]3CN(Cc4cn[nH]c4)C[C@]3(CO)C2)on1 |
Cc1cc(CN2C[C@H]3CN(Cc4c[nH]nc4-c4ccccc4)C[C@]3(CO)C2)on1 | Cc1ccon1 | c1ccccc1 |
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)C1 | O=CNc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 | CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 |
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)C1 | CC[C@H](C)C(=O)N1CCCCC1 | O=C(O)C1CC1 |
Fc1ccc(N2CCN(Cc3ccc(Cl)nc3)CC2)cc1 | Clc1ccc(CN2CCNCC2)cn1 | CN1CCN(c2ccc(F)cc2)CC1 |
Fc1ccc(N2CCN(Cc3ccc(Cl)nc3)CC2)cc1 | Fc1ccccc1 | Clc1ccccn1 |
Fc1ccc(N2CCN(Cc3ccc(Cl)nc3)CC2)cc1 | Clc1ccc(CN2CCNCC2)cn1 | CN1CCN(c2ccc(F)cc2)CC1 |
Fc1ccc(N2CCN(Cc3ccc(Cl)nc3)CC2)cc1 | Fc1ccccc1 | Clc1ccccn1 |
O=C(NO)c1ccc(-c2ccc(Br)cc2F)o1 | Fc1cc(Br)ccc1-c1ccco1 | O=C(NO)c1ccco1 |
O=C(NO)c1ccc(-c2ccc(Br)cc2F)o1 | O=CNO | Fc1cccc(Br)c1 |
Cc1ccc2cc(/C=C3/SC(=S)NC3=O)c(N3CCCCC3)nc2c1 | Cc1ccc2ccc(N3CCCCC3)nc2c1 | Cc1ccc2cc(/C=C3/SC(=S)NC3=O)cnc2c1 |
Cc1ccc2cc(/C=C3/SC(=S)NC3=O)c(N3CCCCC3)nc2c1 | C=C1SC(=S)NC1=O | C1CCNCC1 |
Cc1ccc2cc(/C=C3/SC(=S)NC3=O)c(N3CCCCC3)nc2c1 | Cc1ccc2ccc(N3CCCCC3)nc2c1 | Cc1ccc2cc(/C=C3/SC(=S)NC3=O)cnc2c1 |
Cc1ccc2cc(/C=C3/SC(=S)NC3=O)c(N3CCCCC3)nc2c1 | C=C1SC(=S)NC1=O | C1CCNCC1 |
O=C(Cc1ccc([N+](=O)[O-])cc1Br)Nc1cccnc1 | Cc1ccc([N+](=O)[O-])cc1Br | O=C(Cc1ccccc1Br)Nc1cccnc1 |
O=C(Cc1ccc([N+](=O)[O-])cc1Br)Nc1cccnc1 | O=CNc1cccnc1 | O=[NH+][O-] |
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1 | CC(C)(C)[C@@H]1CCc2c(C#N)csc2C1 | Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1 |
Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1 | Cc1nnc(SCC(N)=O)s1 | CC(C)C |