smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
CC[C@H](Sc1n[nH]c(N)n1)c1ccc(F)cc1 | CC[C@H](S)c1ccc(F)cc1 | CCCSc1n[nH]c(N)n1 |
CC[C@H](Sc1n[nH]c(N)n1)c1ccc(F)cc1 | Nc1ncn[nH]1 | Fc1ccccc1 |
CC[C@H](NCc1nc2ccccc2n1C1CC1)C(=O)OC | NCc1nc2ccccc2n1C1CC1 | CC[C@H](NCc1nc2ccccc2[nH]1)C(=O)OC |
CC[C@H](NCc1nc2ccccc2n1C1CC1)C(=O)OC | CCCC(=O)OC | C1CC1 |
Nc1cccc(C(=O)N2CCC(Oc3ccccc3F)CC2)n1 | O=CN1CCC(Oc2ccccc2F)CC1 | Nc1cccc(C(=O)N2CCCCC2)n1 |
Nc1cccc(C(=O)N2CCC(Oc3ccccc3F)CC2)n1 | Nc1ccccn1 | Oc1ccccc1F |
Nc1cccc(C(=O)N2CCC(Oc3ccccc3F)CC2)n1 | O=CN1CCC(Oc2ccccc2F)CC1 | Nc1cccc(C(=O)N2CCC(O)CC2)n1 |
Nc1cccc(C(=O)N2CCC(Oc3ccccc3F)CC2)n1 | Nc1ccccn1 | Fc1ccccc1 |
CCN(C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | CCN(C(=O)COC(C)=O)c1cccc2ccccc12 | CCNC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1 |
CCN(C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | COc1cccc(OC)c1OC | c1ccc2ccccc2c1 |
CCN(C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | COc1cc(CC(=O)OCC=O)cc(OC)c1OC | CCN(C(=O)COC(C)=O)c1cccc2ccccc12 |
CCN(C(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 | CCNc1cccc2ccccc12 | COc1cccc(OC)c1OC |
O=C(O)[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 | FC(F)(F)Oc1ccccc1 | O=C(O)[C@@H]1CCN(c2ccccc2)C1 |
O=C(O)[C@@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1 | O=C(O)[C@@H]1CCNC1 | OC(F)(F)F |
Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccn1 | CSc1nnc(-c2ccccn2)n1N | Nn1cnnc1SCc1c(Cl)cccc1Cl |
Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccn1 | Clc1cccc(Cl)c1 | c1ccncc1 |
Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccn1 | Nn1cnnc1-c1ccccn1 | Nn1cnnc1SCc1c(Cl)cccc1Cl |
Nn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccn1 | SCc1c(Cl)cccc1Cl | c1ccncc1 |
Cc1ccc(CNC(=O)N[C@@H](C)CCc2ccc(O)cc2)cc1 | C[C@@H](CCc1ccc(O)cc1)NC(N)=O | Cc1ccc(CNC(=O)NC(C)C)cc1 |
Cc1ccc(CNC(=O)N[C@@H](C)CCc2ccc(O)cc2)cc1 | Cc1ccc(C)cc1 | Cc1ccc(O)cc1 |
CNC(=O)[C@H]1CCC[C@H]1NC(=O)NCc1cn2c(n1)CCCC2 | NC(=O)NCc1cn2c(n1)CCCC2 | CNC(=O)N[C@@H]1CCC[C@@H]1C(=O)NC |
CNC(=O)[C@H]1CCC[C@H]1NC(=O)NCc1cn2c(n1)CCCC2 | CNC(=O)C1CCCC1 | c1cn2c(n1)CCCC2 |
C[C@H](C1CC1)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 | C[C@H](C1CC1)N(C)Cc1ccccc1 | C[C@@H](NCC(=O)Nc1cccc(F)c1)C1CC1 |
C[C@H](C1CC1)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 | O=CNc1cccc(F)c1 | Cc1ccccc1 |
C[C@H](C1CC1)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 | C[C@@H](NCc1ccccc1)C1CC1 | C[C@@H](NCC(=O)Nc1cccc(F)c1)C1CC1 |
C[C@H](C1CC1)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 | CC(=O)Nc1cccc(F)c1 | Cc1ccccc1 |
Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F | O=C(O)[C@@H]1C[C@H]2C=C[C@H]1C2 | Cc1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1F |
Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1F | Cc1ccc(NC=O)cc1F | O=CO |
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 | C=C1SC(=Nc2ccc(N3CCCCC3)cc2)N(C)C1=O | CN1C(=N)S/C(=C\c2ccc(OCC(N)=O)cc2)C1=O |
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 | NC(=O)COc1ccccc1 | c1ccc(N2CCCCC2)cc1 |
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 | C=C1SC(=Nc2ccc(N3CCCCC3)cc2)N(C)C1=O | CN1C(=N)S/C(=C\c2ccc(OCC(N)=O)cc2)C1=O |
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 | NC(=O)COc1ccccc1 | c1ccc(N2CCCCC2)cc1 |
CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(C)c1 | CC[C@H](NC(C)=O)c1ccc(OC)c(C)c1 | CCCNC(=O)CSCc1ccccc1F |
CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(C)c1 | Fc1ccccc1CS | COc1ccccc1C |
CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(C)c1 | CC[C@H](NC(=O)CS)c1ccc(OC)c(C)c1 | CCCNC(=O)CSCc1ccccc1F |
CC[C@H](NC(=O)CSCc1ccccc1F)c1ccc(OC)c(C)c1 | Cc1ccccc1F | COc1ccccc1C |
CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1O | C=C1NC(=O)N(C2CCCCC2)C1=O | CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1O |
CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1O | CCOc1ccccc1O | C1CCCCC1 |
CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1O | C=C1NC(=O)N(C2CCCCC2)C1=O | CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1O |
CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1O | CCOc1ccccc1O | C1CCCCC1 |
CCOc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 | NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O | CCCC(=O)NCc1ccc(OCC)cc1 |
CCOc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 | CCOc1ccc(C)cc1 | O=C1NS(=O)(=O)c2ccccc21 |
CCOc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 | NC(=O)CCCN1C(=O)c2ccccc2S1(=O)=O | CCCC(=O)NCc1ccc(OCC)cc1 |
CCOc1ccc(CNC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1 | CCOc1ccc(C)cc1 | O=C1NS(=O)(=O)c2ccccc21 |
CCCN1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 | CO[C@@H](C(=O)Nc1ccn[nH]1)c1ccccc1 | CCCN1CCC(n2nccc2NC=O)CC1 |
CCCN1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 | CCCN1CCCCC1 | COCc1ccccc1 |
CCCN1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 | CO[C@@H](C(=O)Nc1ccn[nH]1)c1ccccc1 | CCCN1CCC(n2nccc2NC=O)CC1 |
CCCN1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 | CCCN1CCCCC1 | COCc1ccccc1 |
O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 | O=C1CSC(=O)N1Cc1ccccc1[N+](=O)[O-] | CN1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O |
O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 | Cc1ccc(C(=O)O)cc1 | O=[N+]([O-])c1ccccc1 |
O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 | O=C1CSC(=O)N1Cc1ccccc1[N+](=O)[O-] | CN1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O |
O=C(O)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1 | Cc1ccc(C(=O)O)cc1 | O=[N+]([O-])c1ccccc1 |
CC[C@H](O)Cn1ccc(-c2cccc(-c3cnc4ccccc4c3)c2)n1 | c1cc(-c2cnc3ccccc3c2)cc(-c2cc[nH]n2)c1 | CC[C@H](O)Cn1ccc(-c2ccccc2)n1 |
CC[C@H](O)Cn1ccc(-c2cccc(-c3cnc4ccccc4c3)c2)n1 | CC[C@@H](C)O | c1ccc2ncccc2c1 |
O=C(N[C@H]1COc2ccccc2C1)c1cn(CCN2CCNCC2)nn1 | NC(=O)c1cn(CCN2CCNCC2)nn1 | O=C(N[C@H]1COc2ccccc2C1)c1c[nH]nn1 |
O=C(N[C@H]1COc2ccccc2C1)c1cn(CCN2CCNCC2)nn1 | c1ccc2c(c1)CCCO2 | CCN1CCNCC1 |
O=C(N[C@H]1COc2ccccc2C1)c1cn(CCN2CCNCC2)nn1 | O=Cc1cn(CCN2CCNCC2)nn1 | O=C(N[C@H]1COc2ccccc2C1)c1c[nH]nn1 |
O=C(N[C@H]1COc2ccccc2C1)c1cn(CCN2CCNCC2)nn1 | N[C@H]1COc2ccccc2C1 | CCN1CCNCC1 |
Cc1ncn(C[C@@H](C)NC2CCCCC2)c1C | CC(C)NC1CCCCC1 | Cc1ncn(C[C@@H](C)N)c1C |
Cc1ncn(C[C@@H](C)NC2CCCCC2)c1C | Cc1nc[nH]c1C | C1CCCCC1 |
Cc1csc(S(=O)(=O)N2CCC3(CCNCC3)C2)c1 | O=[SH](=O)N1CCC2(CCNCC2)C1 | Cc1csc([SH](=O)=O)c1 |
Cc1csc(S(=O)(=O)N2CCC3(CCNCC3)C2)c1 | Cc1ccsc1 | C1CC2(CCN1)CCNC2 |