smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1-n1ccnn1 | NC(=O)c1ccccc1-n1ccnn1 | O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1 |
O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1-n1ccnn1 | O=C1CCCN1C1CCOCC1 | c1c[nH]nn1 |
O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1-n1ccnn1 | O=C(N[C@@H]1CCNC1=O)c1ccccc1-n1ccnn1 | O=CN[C@@H]1CCN(C2CCOCC2)C1=O |
O=C(N[C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1-n1ccnn1 | C1CCOCC1 | c1ccc(-n2ccnn2)cc1 |
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 | Cc1ccc(S(=O)(=O)N[C@@H](C=O)Cc2ccccc2)cc1 | CCOC(=O)C1CCN(C(=O)[C@H](N)Cc2ccccc2)CC1 |
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 | CCOC(=O)C1CCNCC1 | Cc1ccc([SH](=O)=O)cc1 |
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 | Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 | CCOC(=O)C1CCN(C(=O)CCc2ccccc2)CC1 |
CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 | CCOC(=O)C1CCN(C=O)CC1 | Cc1ccc(S(N)(=O)=O)cc1 |
C=CC(=O)NCCC(=O)N1CCCC[C@@H]1c1ccnn1C | Cn1nccc1[C@H]1CCCCN1C=O | C=CC(=O)NCCC(=O)N1CCCCC1 |
C=CC(=O)NCCC(=O)N1CCCC[C@@H]1c1ccnn1C | C=CC(=O)NCC | Cn1cccn1 |
C=CC(=O)NCCC(=O)N1CCCC[C@@H]1c1ccnn1C | CC(=O)N1CCCC[C@@H]1c1ccnn1C | C=CC(=O)NCCC(=O)N1CCCCC1 |
C=CC(=O)NCCC(=O)N1CCCC[C@@H]1c1ccnn1C | C=CC(=O)NC | Cn1cccn1 |
Cc1ccc(CC(=O)N2C[C@]3(CCCN(CC4CC4)C3=O)C[C@H]2c2cn(C)cn2)cc1 | Cn1cnc([C@@H]2C[C@@]3(CCCN(CC4CC4)C3=O)CN2)c1 | Cc1ccc(CC(=O)N2CC[C@@]3(CCCN(CC4CC4)C3=O)C2)cc1 |
Cc1ccc(CC(=O)N2C[C@]3(CCCN(CC4CC4)C3=O)C[C@H]2c2cn(C)cn2)cc1 | Cc1ccc(CC=O)cc1 | Cn1ccnc1 |
Cc1ccc(CC(=O)N2C[C@]3(CCCN(CC4CC4)C3=O)C[C@H]2c2cn(C)cn2)cc1 | CC(=O)N1C[C@]2(CCCN(CC3CC3)C2=O)C[C@H]1c1cn(C)cn1 | Cc1ccc(CC(=O)N2CC[C@@]3(CCCN(CC4CC4)C3=O)C2)cc1 |
Cc1ccc(CC(=O)N2C[C@]3(CCCN(CC4CC4)C3=O)C[C@H]2c2cn(C)cn2)cc1 | Cc1ccccc1 | Cn1ccnc1 |
O=C(Cn1ccnc1)N1CC[C@@H]2[C@@H](CCCCN2CC2CC2)C1 | C1CCN(CC2CC2)[C@@H]2CCNC[C@@H]2C1 | O=C(Cn1ccnc1)N1CC[C@H]2NCCCC[C@H]2C1 |
O=C(Cn1ccnc1)N1CC[C@@H]2[C@@H](CCCCN2CC2CC2)C1 | O=CCn1ccnc1 | CC1CC1 |
O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 | C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 | O=C(C[C@@H]1NCCc2ccccc21)Nc1ccc(F)c(Cl)c1 |
O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 | O=CNc1ccc(F)c(Cl)c1 | O=[SH](=O)c1ccccc1 |
O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 | C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 | O=C(C[C@@H]1NCCc2ccccc21)Nc1ccc(F)c(Cl)c1 |
O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 | O=CNc1ccc(F)c(Cl)c1 | O=[SH](=O)c1ccccc1 |
CCOCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 | c1cc(C[C@H]2CCOC2)ccn1 | CCOCCC(=O)N[C@@H]1CCOC1 |
CCOCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 | CCOCCC(N)=O | Cc1ccncc1 |
CCOCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 | N[C@H]1COC[C@H]1Cc1ccncc1 | CCOCCC(=O)N[C@H]1COC[C@H]1C |
CCOCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 | CCOCCC=O | c1ccncc1 |
CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 | O=CCSc1nnc(-c2ccc(Cl)cc2)o1 | CC[C@H](C)NC(=O)CSc1nnco1 |
CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 | CC[C@H](C)N | Clc1ccccc1 |
CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 | CSc1nnc(-c2ccc(Cl)cc2)o1 | CC[C@H](C)NC(=O)CSc1nnco1 |
CC[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 | CC[C@H](C)NC=O | Clc1ccccc1 |
C/N=C(\c1ccccc1)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 | Cc1ccc(NC(=O)CN2CCNCC2)cc1 | C/N=C(\c1ccccc1)N1CCN(CC=O)CC1 |
C/N=C(\c1ccccc1)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1 | C/N=C\c1ccccc1 | Cc1ccc(N)cc1 |
CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)N2CCCC2)o1 | O=S(=O)(c1ccc(CO)o1)N1CCCC1 | CC(=O)c1ccccc1OCc1ccco1 |
CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)N2CCCC2)o1 | CC(=O)c1ccccc1 | O=[SH](=O)N1CCCC1 |
CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)N2CCCC2)o1 | Cc1ccc(S(=O)(=O)N2CCCC2)o1 | CC(=O)c1ccccc1OCc1ccco1 |
CC(=O)c1ccccc1OCc1ccc(S(=O)(=O)N2CCCC2)o1 | CC(=O)c1ccccc1O | O=[SH](=O)N1CCCC1 |
Cc1cc(N2CCC[C@@H](NC(=O)N(C)Cc3cccnc3)C2=O)n(C)n1 | CN(Cc1cccnc1)C(=O)N[C@@H]1CCCNC1=O | Cc1cc(N2CCC[C@@H](N)C2=O)n(C)n1 |
Cc1cc(N2CCC[C@@H](NC(=O)N(C)Cc3cccnc3)C2=O)n(C)n1 | Cc1ccn(C)n1 | CN(C=O)Cc1cccnc1 |
Cc1cc(N2CCC[C@@H](NC(=O)N(C)Cc3cccnc3)C2=O)n(C)n1 | CN(Cc1cccnc1)C(=O)N[C@@H]1CCCNC1=O | Cc1cc(N2CCC[C@@H](NC=O)C2=O)n(C)n1 |
Cc1cc(N2CCC[C@@H](NC(=O)N(C)Cc3cccnc3)C2=O)n(C)n1 | Cc1ccn(C)n1 | CNCc1cccnc1 |
O=C(NC[C@@H]1CNCCO1)c1ccc(Cl)cc1Br | CNC(=O)c1ccc(Cl)cc1Br | O=CNC[C@@H]1CNCCO1 |
O=C(NC[C@@H]1CNCCO1)c1ccc(Cl)cc1Br | C1COCCN1 | Clc1cccc(Br)c1 |
CN(C)C(=O)c1conc1[C@H]1CCCCN1 | c1cc([C@H]2CCCCN2)no1 | CN(C)C(=O)c1cnoc1 |
CN(C)C(=O)c1conc1[C@H]1CCCCN1 | CN(C)C=O | C1CCNCC1 |
COc1ccc(-n2nc(CC(C)C)nc2CCN)cc1 | CC(C)Cc1n[nH]c(CCN)n1 | COc1ccc(-n2ncnc2CCN)cc1 |
COc1ccc(-n2nc(CC(C)C)nc2CCN)cc1 | COc1ccccc1 | CC(C)C |
CCn1cc(-c2cc(C(=O)N(C)Cc3nncn3CC)c3ccccc3n2)cn1 | CCn1cnnc1CN(C)C(=O)c1ccnc2ccccc12 | CCn1cc(-c2ccc3ccccc3n2)cn1 |
CCn1cc(-c2cc(C(=O)N(C)Cc3nncn3CC)c3ccccc3n2)cn1 | CCn1cccn1 | CCn1cnnc1CN(C)C=O |
CCn1cc(-c2cc(C(=O)N(C)Cc3nncn3CC)c3ccccc3n2)cn1 | CCn1cnnc1CN(C)C(=O)c1ccnc2ccccc12 | CCn1cc(-c2cc(C(=O)N(C)C)c3ccccc3n2)cn1 |
CCn1cc(-c2cc(C(=O)N(C)Cc3nncn3CC)c3ccccc3n2)cn1 | CCn1cccn1 | CCn1cnnc1 |
CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccccc4C)c3)nn12 | Cc1ccccc1OCC(=O)Nc1ccccc1 | CCCc1nnc2sc(-c3cccc(NC=O)c3)nn12 |
CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccccc4C)c3)nn12 | CCCc1nnc2scnn12 | COc1ccccc1C |
CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccccc4C)c3)nn12 | Cc1ccccc1OCC(=O)Nc1ccccc1 | CCCc1nnc2sc(-c3cccc(N)c3)nn12 |
CCCc1nnc2sc(-c3cccc(NC(=O)COc4ccccc4C)c3)nn12 | CCCc1nnc2scnn12 | Cc1ccccc1OCC=O |
CC(C)c1nn(C)cc1C(=O)N[C@H]1CCOc2ccccc21 | O=CN[C@H]1CCOc2ccccc21 | CC(C)c1nn(C)cc1C(N)=O |
CC(C)c1nn(C)cc1C(=O)N[C@H]1CCOc2ccccc21 | CC(C)c1ccn(C)n1 | c1ccc2c(c1)CCCO2 |
CCCn1nccc1-c1cc(C)nc([C@H]2CCCNC2)n1 | Cc1ccnc([C@H]2CCCNC2)n1 | CCCn1nccc1-c1cc(C)ncn1 |
CCCn1nccc1-c1cc(C)nc([C@H]2CCCNC2)n1 | CCCn1cccn1 | C1CCNCC1 |
CCCn1nccc1-c1cc(C)nc([C@H]2CCCNC2)n1 | Cc1ccnc([C@H]2CCCNC2)n1 | CCCn1nccc1-c1cc(C)ncn1 |
CCCn1nccc1-c1cc(C)nc([C@H]2CCCNC2)n1 | CCCn1cccn1 | C1CCNCC1 |
CCOc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cn1 | O=CN[C@H]1CCOc2ccccc21 | CCOc1ccc(C(N)=O)cn1 |
CCOc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cn1 | CCOc1ccccn1 | c1ccc2c(c1)CCCO2 |
O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1 | C=CSc1ccc(C(F)(F)F)cn1 | O=C(/C=C/Sc1ccccn1)c1ccccc1 |
O=C(/C=C/Sc1ccc(C(F)(F)F)cn1)c1ccccc1 | O=Cc1ccccc1 | FC(F)F |
O=C([C@H]1CC=CCC1)N1CCC(c2noc(-c3cccnc3)n2)CC1 | O=CN1CCC(c2noc(-c3cccnc3)n2)CC1 | O=C([C@H]1CC=CCC1)N1CCCCC1 |
O=C([C@H]1CC=CCC1)N1CCC(c2noc(-c3cccnc3)n2)CC1 | C1=CCCCC1 | c1cncc(-c2ncno2)c1 |
O=C([C@H]1CC=CCC1)N1CCC(c2noc(-c3cccnc3)n2)CC1 | c1cncc(-c2nc(C3CCNCC3)no2)c1 | O=C([C@H]1CC=CCC1)N1CCCCC1 |
O=C([C@H]1CC=CCC1)N1CCC(c2noc(-c3cccnc3)n2)CC1 | O=C[C@H]1CC=CCC1 | c1cncc(-c2ncno2)c1 |
Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | CS(=O)(=O)c1ccc(C=O)cc1 | Cc1ccc(OC(=O)c2ccccc2)cc1 |
Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1 | Cc1ccc(O)cc1 | C[SH](=O)=O |
Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1 | O=C1CC[C@H]2CNCC[C@H]2N1CCCn1ccnc1 | Cc1[nH]cnc1CN1CC[C@H]2NC(=O)CC[C@H]2C1 |
Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1 | Cc1nc[nH]c1C | CCCn1ccnc1 |
Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1 | CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1 | Cc1[nH]cnc1CN1CC[C@H]2NC(=O)CC[C@H]2C1 |
Cc1[nH]cnc1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCn2ccnc2)C1 | Cc1cnc[nH]1 | CCCn1ccnc1 |
O=S(=O)(C1CC1)N1CCC(Oc2ncccc2Cl)CC1 | Clc1cccnc1OC1CCNCC1 | O=S(=O)(C1CC1)N1CCC(O)CC1 |
O=S(=O)(C1CC1)N1CCC(Oc2ncccc2Cl)CC1 | O=[SH](=O)C1CC1 | Clc1cccnc1 |
O=S(=O)(C1CC1)N1CCC(Oc2ncccc2Cl)CC1 | Clc1cccnc1OC1CCNCC1 | O=S(=O)(C1CC1)N1CCCCC1 |
O=S(=O)(C1CC1)N1CCC(Oc2ncccc2Cl)CC1 | O=[SH](=O)C1CC1 | Oc1ncccc1Cl |
COc1ccc(/C=C2\SC(NC3CCCC3)=NC2=O)c(OC)c1 | C=C1SC(NC2CCCC2)=NC1=O | COc1ccc(/C=C2\SC=NC2=O)c(OC)c1 |
COc1ccc(/C=C2\SC(NC3CCCC3)=NC2=O)c(OC)c1 | COc1cccc(OC)c1 | NC1CCCC1 |
COc1ccc(/C=C2\SC(NC3CCCC3)=NC2=O)c(OC)c1 | C=C1SC(NC2CCCC2)=NC1=O | COc1ccc(/C=C2\SC=NC2=O)c(OC)c1 |
COc1ccc(/C=C2\SC(NC3CCCC3)=NC2=O)c(OC)c1 | COc1cccc(OC)c1 | NC1CCCC1 |
CSc1cccc(NC(=O)[C@H](C)N(C)Cc2cnc(C)s2)c1 | Cc1ncc(CN(C)[C@@H](C)C=O)s1 | CN[C@@H](C)C(=O)Nc1cccc(SC)c1 |
CSc1cccc(NC(=O)[C@H](C)N(C)Cc2cnc(C)s2)c1 | CSc1cccc(N)c1 | Cc1cnc(C)s1 |
CSc1cccc(NC(=O)[C@H](C)N(C)Cc2cnc(C)s2)c1 | Cc1ncc(CN(C)[C@@H](C)C(N)=O)s1 | CN[C@@H](C)C(=O)Nc1cccc(SC)c1 |
CSc1cccc(NC(=O)[C@H](C)N(C)Cc2cnc(C)s2)c1 | CSc1ccccc1 | Cc1cnc(C)s1 |
Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2Cl)cc1 | CN(C(=O)CNCc1ccccc1Cl)c1ccccc1 | Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2Cl)cc1 |
Cc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2Cl)cc1 | Cc1ccc([SH](=O)=O)cc1 | CN(C=O)c1ccccc1 |
CCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(F)c(C)c3)CC2=O)cc1 | Cc1cc(CNC(=O)[C@@H]2CNC(=O)C2)ccc1F | CCOc1ccc(N2C[C@@H](C=O)CC2=O)cc1 |
CCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(F)c(C)c3)CC2=O)cc1 | CCOc1ccccc1 | Cc1cc(CN)ccc1F |
CCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(F)c(C)c3)CC2=O)cc1 | Cc1cc(CNC(=O)[C@@H]2CNC(=O)C2)ccc1F | CCOc1ccc(N2C[C@@H](C(=O)NC)CC2=O)cc1 |
CCOc1ccc(N2C[C@@H](C(=O)NCc3ccc(F)c(C)c3)CC2=O)cc1 | CCOc1ccccc1 | Cc1ccccc1F |
O=C(NCc1ccccc1OC(F)F)c1cnn2ncccc12 | O=C(NCc1ccccc1)c1cnn2ncccc12 | O=CNCc1ccccc1OC(F)F |
O=C(NCc1ccccc1OC(F)F)c1cnn2ncccc12 | OC(F)F | c1cnn2nccc2c1 |
Cn1cc(CCNC(=O)N2CCC[C@H]2c2ccncc2)cn1 | O=CN1CCC[C@H]1c1ccncc1 | Cn1cc(CCNC(=O)N2CCCC2)cn1 |
Cn1cc(CCNC(=O)N2CCC[C@H]2c2ccncc2)cn1 | Cn1cc(CCN)cn1 | c1ccncc1 |
Cn1cc(CCNC(=O)N2CCC[C@H]2c2ccncc2)cn1 | CCNC(=O)N1CCC[C@H]1c1ccncc1 | Cn1cc(CCNC(=O)N2CCCC2)cn1 |
Cn1cc(CCNC(=O)N2CCC[C@H]2c2ccncc2)cn1 | Cn1cccn1 | c1ccncc1 |
O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCO2 | O=CCOC(=O)c1ccc2c(c1)OCO2 | O=COCC(=O)N1CCOCC1 |
O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCO2 | C1COCCN1 | c1ccc2c(c1)OCO2 |