smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | O=C(CSc1nccc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 |
O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | c1ccccc1 | C1C[C@H]2CC[C@H]1C2 |
O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | O=C(CSc1nccc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | O=CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 |
O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N[C@@H]1C[C@H]2CC[C@H]1C2 | c1ccccc1 | N[C@@H]1C[C@H]2CC[C@H]1C2 |
CC(=O)/C(Cl)=N\Nc1cccc(C)c1 | Cc1cccc(NN=CCl)c1 | CC(=O)/C(Cl)=N\N |
CC(=O)/C(Cl)=N\Nc1cccc(C)c1 | CC=O | Cc1ccccc1 |
NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 | O=C(CS)Nc1ccc(C(F)(F)F)cc1 | NC(=O)CSc1ncc(CO)n1CC(N)=O |
NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 | NC(=O)Cn1cncc1CO | FC(F)(F)c1ccccc1 |
Cn1cccc1[C@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1 | O=CCCn1cc([N+](=O)[O-])cn1 | Cn1cccc1[C@H]1COCCN1C(=O)CCn1cccn1 |
Cn1cccc1[C@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1 | Cn1cccc1[C@H]1COCCN1 | O=[NH+][O-] |
Cn1cccc1[C@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1 | O=C(CCn1cc([N+](=O)[O-])cn1)N1CCOCC1 | CC(=O)N1CCOC[C@@H]1c1cccn1C |
Cn1cccc1[C@H]1COCCN1C(=O)CCn1cc([N+](=O)[O-])cn1 | Cn1cccc1 | Cn1cc([N+](=O)[O-])cn1 |
O=C(Cc1n[nH]c2ccccc12)NOCc1cccnc1 | CC(=O)NOCc1cccnc1 | O=C(Cc1n[nH]c2ccccc12)NO |
O=C(Cc1n[nH]c2ccccc12)NOCc1cccnc1 | c1ccc2[nH]ncc2c1 | Cc1cccnc1 |
O=C(Cc1n[nH]c2ccccc12)NOCc1cccnc1 | CC(=O)NOCc1cccnc1 | CONC(=O)Cc1n[nH]c2ccccc12 |
O=C(Cc1n[nH]c2ccccc12)NOCc1cccnc1 | c1ccc2[nH]ncc2c1 | c1ccncc1 |
CC(=O)N(C)[C@H]1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1 | O=Cc1coc(COc2cccc(F)c2)n1 | CC(=O)N(C)[C@H]1CCN(C(=O)c2coc(C)n2)C1 |
CC(=O)N(C)[C@H]1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1 | CC(=O)N(C)[C@H]1CCNC1 | Oc1cccc(F)c1 |
CC(=O)N(C)[C@H]1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1 | O=Cc1coc(COc2cccc(F)c2)n1 | CC(=O)N(C)[C@H]1CCN(C(=O)c2cocn2)C1 |
CC(=O)N(C)[C@H]1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1 | CC(=O)N(C)[C@H]1CCNC1 | COc1cccc(F)c1 |
FC(F)(F)c1nnc2ccc(NCCCNc3ccccn3)nn12 | c1ccc(NCCCNc2ccc3nncn3n2)nc1 | FC(F)(F)c1nnc2cccnn12 |
FC(F)(F)c1nnc2ccc(NCCCNc3ccccn3)nn12 | FC(F)F | NCCCNc1ccccn1 |
C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2Br)o1 | O=Cc1ccc(-c2ccccc2Br)o1 | C[C@@H]1CCCCN1C(=O)c1ccco1 |
C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2Br)o1 | C[C@@H]1CCCCN1 | Brc1ccccc1 |
C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2Br)o1 | O=Cc1ccc(-c2ccccc2Br)o1 | C[C@@H]1CCCCN1C(=O)c1ccco1 |
C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2Br)o1 | C[C@@H]1CCCCN1 | Brc1ccccc1 |
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1OC(C)C | CC(C)Oc1ccccc1C(=O)Nc1ccccc1 | CC[C@H](C)NC(=O)c1ccccc1NC=O |
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1OC(C)C | CC[C@H](C)NC=O | CC(C)Oc1ccccc1 |
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1OC(C)C | CC(C)Oc1ccccc1C(=O)Nc1ccccc1 | CC[C@H](C)NC(=O)c1ccccc1NC=O |
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1OC(C)C | CC[C@H](C)NC=O | CC(C)Oc1ccccc1 |
COCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CCCC3)c(C)n2n1 | Cc1nc2ccnn2c(C)c1CCC(=O)NC1CCCC1 | COCC(=O)N1CCC[C@H]1c1cc2nc(C)cc(C)n2n1 |
COCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CCCC3)c(C)n2n1 | COCC(=O)N1CCCC1 | CCC(=O)NC1CCCC1 |
COCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CCCC3)c(C)n2n1 | Cc1nc2ccnn2c(C)c1CCC(=O)NC1CCCC1 | COCC(=O)N1CCC[C@H]1c1cc2nc(C)cc(C)n2n1 |
COCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)NC3CCCC3)c(C)n2n1 | COCC(=O)N1CCCC1 | CCC(=O)NC1CCCC1 |
COC(=O)c1cnoc1CN1CC[C@H](Oc2ccccc2Cl)C1 | Clc1ccccc1O[C@H]1CCNC1 | COC(=O)c1cnoc1CN1CC[C@H](O)C1 |
COC(=O)c1cnoc1CN1CC[C@H](Oc2ccccc2Cl)C1 | COC(=O)c1cnoc1C | Clc1ccccc1 |
COC(=O)c1cnoc1CN1CC[C@H](Oc2ccccc2Cl)C1 | CN1CC[C@H](Oc2ccccc2Cl)C1 | COC(=O)c1cnoc1CN1CCCC1 |
COC(=O)c1cnoc1CN1CC[C@H](Oc2ccccc2Cl)C1 | COC(=O)c1cnoc1 | Oc1ccccc1Cl |
CCOc1ccc(NC(=O)NCc2ccccn2)c(C(F)(F)F)c1 | CCOc1ccc(N)c(C(F)(F)F)c1 | CCOc1ccc(NC(=O)NCc2ccccn2)cc1 |
CCOc1ccc(NC(=O)NCc2ccccn2)c(C(F)(F)F)c1 | O=CNCc1ccccn1 | FC(F)F |
O=C(O)c1nccnc1C(=O)Nc1cc(-n2cnnc2)ccc1Cl | O=CNc1cc(-n2cnnc2)ccc1Cl | O=C(O)c1nccnc1C(=O)Nc1ccccc1Cl |
O=C(O)c1nccnc1C(=O)Nc1cc(-n2cnnc2)ccc1Cl | O=C(O)c1cnccn1 | c1nnc[nH]1 |
CCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C[C@@]21CCN(C)C1=O | CN1CC[C@@]2(CN(c3ncccn3)CC23CCNCC3)C1=O | CCS(=O)(=O)N1CCC2(CC1)CNC[C@@]21CCN(C)C1=O |
CCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)C[C@@]21CCN(C)C1=O | CC[SH](=O)=O | c1cncnc1 |
CN(Cc1ccco1)c1ccc(C#N)cn1 | CN(C)c1ccc(C#N)cn1 | CNCc1ccco1 |
CN(Cc1ccco1)c1ccc(C#N)cn1 | c1ccoc1 | N#Cc1cccnc1 |
FC(F)(F)c1nn(Cc2nc(-c3cocn3)no2)c2c1COCC2 | c1nc(-c2noc(Cn3ncc4c3CCOC4)n2)co1 | Cn1nc(C(F)(F)F)c2c1CCOC2 |
FC(F)(F)c1nn(Cc2nc(-c3cocn3)no2)c2c1COCC2 | FC(F)F | c1nc(-c2ncon2)co1 |
O=C(CCc1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 | Clc1cccc(OCCc2ccn[nH]2)c1 | CCc1cc([C@@H]2CCN(C(=O)CCc3ccccc3)C2)n[nH]1 |
O=C(CCc1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 | O=C(CCc1ccccc1)N1CCCC1 | Oc1cccc(Cl)c1 |
O=C(CCc1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 | Clc1cccc(OCCc2cc([C@@H]3CCNC3)n[nH]2)c1 | CCc1cc([C@@H]2CCN(C(=O)CCc3ccccc3)C2)n[nH]1 |
O=C(CCc1ccccc1)N1CC[C@@H](c2cc(CCOc3cccc(Cl)c3)[nH]n2)C1 | O=CCCc1ccccc1 | Oc1cccc(Cl)c1 |
Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)C1 | CC(C)CNC(=O)c1ccnc2ccccc12 | Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2ccc3ccccc3n2)C1 |
Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)C1 | Cc1n[nH]cc1C(=O)N1CCOCC1 | CC(C)CNC=O |
Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)C1 | CC(C)CNC(=O)c1cc([C@H]2CN(C=O)CCO2)nc2ccccc12 | Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2ccc3ccccc3n2)C1 |
Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2cc(C(=O)NCC(C)C)c3ccccc3n2)C1 | Cc1cc[nH]n1 | CC(C)CNC=O |
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2 | O=C(CNCCc1ccccc1)NCc1ccc2c(c1)OCO2 | COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(N)=O |
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2 | COc1ccc(C)cc1[SH](=O)=O | Cc1ccc2c(c1)OCO2 |
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2 | O=C(CNCCc1ccccc1)NCc1ccc2c(c1)OCO2 | COc1ccc(C)cc1S(=O)(=O)NCCc1ccccc1 |
COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc2c(c1)OCO2 | COc1ccc(C)cc1[SH](=O)=O | CC(=O)NCc1ccc2c(c1)OCO2 |
CCc1nc(CN2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cs1 | O=C1CC[C@@]2(CCCNC2)CN1Cc1ccccn1 | CCc1nc(CN2CCC[C@@]3(CCC(=O)NC3)C2)cs1 |
CCc1nc(CN2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cs1 | CCc1nc(C)cs1 | Cc1ccccn1 |
CCc1nc(CN2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cs1 | CN1CCC[C@@]2(CCC(=O)N(Cc3ccccn3)C2)C1 | CCc1nc(CN2CCC[C@@]3(CCC(=O)NC3)C2)cs1 |
CCc1nc(CN2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)cs1 | CCc1nccs1 | Cc1ccccn1 |
O=C(NC[C@@H]1CC[C@H](O)C1)N[C@H]1CCCOc2c(Cl)cccc21 | CNC(=O)N[C@H]1CCCOc2c(Cl)cccc21 | NC(=O)NC[C@@H]1CC[C@H](O)C1 |
O=C(NC[C@@H]1CC[C@H](O)C1)N[C@H]1CCCOc2c(Cl)cccc21 | OC1CCCC1 | Clc1cccc2c1OCCCC2 |
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O | COc1ccc(OC)c(N(CC(N)=O)S(C)(=O)=O)c1 | C=CCNC(=O)c1ccccc1NC(=O)CNS(C)(=O)=O |
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O | C=CCNC(=O)c1ccccc1 | COc1ccc(OC)cc1 |
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O | COc1ccc(OC)c(N(CC(N)=O)S(C)(=O)=O)c1 | C=CCNC(=O)c1ccccc1NC(=O)CNS(C)(=O)=O |
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O | C=CCNC(=O)c1ccccc1 | COc1ccc(OC)cc1 |
C[C@@H]1CCN(Cc2nnc(C3CC3)o2)c2ccccc21 | Cc1nnc(C2CC2)o1 | C[C@@H]1CCN(Cc2nnco2)c2ccccc21 |
C[C@@H]1CCN(Cc2nnc(C3CC3)o2)c2ccccc21 | C[C@@H]1CCNc2ccccc21 | C1CC1 |
O=C([C@H]1COc2ccccc21)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | O=CN1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | C[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc32)C1 |
O=C([C@H]1COc2ccccc21)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | c1ccc2c(c1)CCO2 | c1nc(C2CCCCCC2)no1 |
O=C([C@H]1COc2ccccc21)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | O=CN1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | C[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc32)C1 |
O=C([C@H]1COc2ccccc21)N1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 | c1ccc2c(c1)CCO2 | c1nc(C2CCCCCC2)no1 |
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 | COc1ccc(-c2noc(COC(=O)c3ccccc3)n2)cc1 | C#CCNS(=O)(=O)c1cccc(C(=O)OC)c1 |
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 | C#CCN[SH](=O)=O | COc1ccc(-c2ncon2)cc1 |
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 | COc1ccc(-c2noc(COC(=O)c3ccccc3)n2)cc1 | C#CCNS(=O)(=O)c1cccc(C(=O)OC)c1 |
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1 | C#CCN[SH](=O)=O | COc1ccc(-c2ncon2)cc1 |
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1 | CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2[SH](=O)=O)c2ccccc21 | C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H](C)O1 |
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1 | C[C@@H]1CNC[C@@H](C)O1 | CN1C(=O)/C(=N\N)c2ccccc21 |
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1 | CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2[SH](=O)=O)c2ccccc21 | C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N)C[C@@H](C)O1 |
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(=O)N(C)c3ccccc32)C[C@@H](C)O1 | C[C@@H]1CNC[C@@H](C)O1 | CN1C(=O)C(=N)c2ccccc21 |
Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1 | Nc1nc(COC=O)nc(Nc2ccccc2)n1 | Nc1ncnc(COC(=O)CCC(=O)c2ccccc2)n1 |
Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1 | CCC(=O)c1ccccc1 | Nc1ccccc1 |
Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1 | Nc1ncnc(Nc2ccccc2)n1 | Nc1ncnc(COC(=O)CCC(=O)c2ccccc2)n1 |
Nc1nc(COC(=O)CCC(=O)c2ccccc2)nc(Nc2ccccc2)n1 | COC(=O)CCC(=O)c1ccccc1 | Nc1ccccc1 |
Cn1nc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1C=C[C@H](C(=O)O)C1 | O=C(O)[C@H]1C=C[C@H](N[SH](=O)=O)C1 | Cn1nc(C(F)(F)F)cc1S(N)(=O)=O |
Cn1nc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1C=C[C@H](C(=O)O)C1 | Cn1ccc(C(F)(F)F)n1 | O=C(O)[C@H]1C=CCC1 |
C[C@H](NC(=O)Cc1csc(-c2ccco2)n1)[C@@H]1CCCO1 | NC(=O)Cc1csc(-c2ccco2)n1 | C[C@H](NC(=O)Cc1cscn1)[C@@H]1CCCO1 |
C[C@H](NC(=O)Cc1csc(-c2ccco2)n1)[C@@H]1CCCO1 | CC[C@@H]1CCCO1 | c1ccoc1 |
O=C(NC[C@H]1CCCO1)C1CCN(C2CCN(Cc3cccc(O)c3)CC2)CC1 | Oc1cccc(CN2CCC(N3CCCCC3)CC2)c1 | O=C(NC[C@H]1CCCO1)C1CCN(C2CCNCC2)CC1 |
O=C(NC[C@H]1CCCO1)C1CCN(C2CCN(Cc3cccc(O)c3)CC2)CC1 | O=CNC[C@H]1CCCO1 | Cc1cccc(O)c1 |
Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccccc2)cs1 | Nc1ccnn1-c1nc(-c2ccccc2)cs1 | Nc1cc(-c2ccc(Cl)cc2)n[nH]1 |
Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccccc2)cs1 | Clc1ccccc1 | c1ccc(-c2cscn2)cc1 |
CCCc1cc(C(=O)NC(C)(C)C(=O)OC)[nH]n1 | COC(=O)C(C)(C)NC=O | CCCc1cc(C(=O)NC(C)C)[nH]n1 |
CCCc1cc(C(=O)NC(C)(C)C(=O)OC)[nH]n1 | CCCc1cc[nH]n1 | COC=O |
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 |