smiles stringlengths 8 252 | p1_smiles stringlengths 1 149 | p2_smiles stringlengths 1 138 | p1_atom stringlengths 1 149 | p2_atom stringlengths 1 144 |
|---|---|---|---|---|
O=C([C@H]1CCOC1)N1CCC2(CC1)OCCc1sccc12 | O=C[C@H]1CCOC1 | c1cc2c(s1)CCOC21CCNCC1 | O=C[C@H]1CCOC1 | c1cc2c(s1)CCOC21CCNCC1 |
COC(=O)c1cc(CN[C@H](C(=O)O)[C@@H]2C[C@H]3C[C@H]3C2)n2c1COCC2 | COC(=O)c1cc(CN)n2c1COCC2 | O=C(O)C[C@H]1C[C@@H]2C[C@@H]2C1 | COC(=O)c1ccn2c1COCC2 | CN[C@H](C(=O)O)[C@@H]1C[C@H]2C[C@H]2C1 |
CCS(=O)(=O)NCC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 | CCS(=O)(=O)NCC=O | c1ccc2c(C3CCNCC3)c[nH]c2c1 | CCS(=O)(=O)NCC=O | c1ccc2c(C3CCNCC3)c[nH]c2c1 |
Cc1cc(C)c(CNCc2noc([C@@H]3CCCO3)n2)c(C)c1CO | Cc1cc(C)c(CO)c(C)c1CN | Cc1noc([C@@H]2CCCO2)n1 | Cc1cc(C)c(CO)c(C)c1C | NCc1noc([C@@H]2CCCO2)n1 |
Cn1ncc2c1N=C(O)C[C@H]2c1ccc2nccnc2c1 | Cn1ncc2c1N=C(O)CC2 | c1ccc2nccnc2c1 | Cn1ncc2c1N=C(O)CC2 | c1ccc2nccnc2c1 |
Fc1cccc2c1CC[C@@H]2n1cc(CNC2CCCCC2)nn1 | Fc1cccc2c1CCC2 | c1[nH]nnc1CNC1CCCCC1 | Fc1cccc2c1CCC2 | c1[nH]nnc1CNC1CCCCC1 |
COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)C(=O)O)o2)c1 | C=C(Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | COc1cc(OC)cc(-c2nnc(S)o2)c1 | O=C(O)C=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O |
COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1I | COc1ccc(C(N)=O)cc1I | S=CNc1ccc(Cl)cc1Cl | COc1ccc(C=O)cc1I | NC(=S)Nc1ccc(Cl)cc1Cl |
O=C1CC(=O)Nc2cc(S(=O)(=O)NNc3ncc(C(F)(F)F)cc3Cl)ccc2N1 | O=C1CC(=O)Nc2ccccc2N1 | O=[SH](=O)NNc1ncc(C(F)(F)F)cc1Cl | O=C1CC(=O)Nc2ccccc2N1 | O=[SH](=O)NNc1ncc(C(F)(F)F)cc1Cl |
Cc1ccc(C)c(CSc2nn3c(=O)c(C)nnc3s2)c1 | Cc1ccc(C)c(CS)c1 | Cc1nnc2scnn2c1=O | Cc1ccc(C)c(CS)c1 | Cc1nnc2scnn2c1=O |
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc(C)c(F)c1 | CCn1cnnc1SCC(=O)Nc1ccc(C)c(F)c1 | CN(c1ccc(F)cc1)S(C)(=O)=O | CCn1cnnc1SCC(=O)Nc1ccc(C)c(F)c1 | CN(c1ccc(F)cc1)S(C)(=O)=O |
COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C | COC(=O)c1scnc1C | COc1cccc([C@@H]2NC(=O)c3oc4ccc(F)cc4c(=O)c32)c1 | COC(=O)c1scnc1C | COc1cccc([C@@H]2NC(=O)c3oc4ccc(F)cc4c(=O)c32)c1 |
CC1(C)C[C@H](NC(=O)COc2cccc(C(F)(F)F)c2)c2ccccc2O1 | CC1(C)C[C@H](N)c2ccccc2O1 | O=CCOc1cccc(C(F)(F)F)c1 | CC1(C)C[C@H](N)c2ccccc2O1 | O=CCOc1cccc(C(F)(F)F)c1 |
CCN=c1cc(C)nc(N2CCN(Cc3nc(C(C)C)no3)CC2)[nH]1 | CCN=c1cc(C)nc[nH]1 | CC(C)c1noc(CN2CCNCC2)n1 | CCN=c1cc(C)nc[nH]1 | CC(C)c1noc(CN2CCNCC2)n1 |
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C)cc1 | C=CCN(CC=C)S(=O)(=O)c1ccccc1 | Cc1ccc(C)c(OCC(N)=O)c1 | C=CCN(CC=C)S(=O)(=O)c1ccccc1 | Cc1ccc(C)c(OCC(N)=O)c1 |
O=C(C[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)N1CCN(c2ccccn2)CC1 | CC(=O)N1CCN(c2ccccn2)CC1 | O=C1CN=C(O)N1Cc1ccccc1Cl | CC(=O)N1CCN(c2ccccn2)CC1 | O=C1CN=C(O)N1Cc1ccccc1Cl |
O=C1N/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl | O=C1CS/C(=N/N=C/c2ccccc2)N1 | Cc1cc(C(F)(F)F)ccc1Cl | O=C1CS/C(=N/N=C/c2ccccc2)N1 | Cc1cc(C(F)(F)F)ccc1Cl |
COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1 | COc1ccc(Cl)cc1NC(=O)C1CCNCC1 | Cc1ccccc1C[SH](=O)=O | COc1ccc(Cl)cc1NC=O | Cc1ccccc1CS(=O)(=O)N1CCCCC1 |
Cc1cc([C@H]2C[C@H]3CC[C@@H](C2)N3)ccc1F | Cc1ccccc1F | C1C[C@@H]2CC[C@H](C1)N2 | Cc1ccccc1F | C1C[C@@H]2CC[C@H](C1)N2 |
Cc1nc2ccccc2n(CC(=O)N(C)Cc2cc(C(C)C)on2)c1=O | Cc1nc2ccccc2n(C)c1=O | CC(C)c1cc(CN(C)C=O)no1 | Cc1nc2ccccc2n(C)c1=O | CC(C)c1cc(CN(C)C=O)no1 |
Nc1c(C(=O)c2ccccc2Cl)cnn1-c1ccc(F)c(Cl)c1 | Nc1ccnn1-c1ccc(F)c(Cl)c1 | O=Cc1ccccc1Cl | Nc1ccnn1-c1ccc(F)c(Cl)c1 | O=Cc1ccccc1Cl |
COc1cc(OC)cc(C(=O)c2ccc(Br)cc2)c1 | COc1cccc(OC)c1 | O=Cc1ccc(Br)cc1 | COc1cccc(OC)c1 | O=Cc1ccc(Br)cc1 |
COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccccc1 | COCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1 | COc1ccc(C(N)=O)cc1 | COCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1 | COc1ccc(C(N)=O)cc1 |
CCc1nnc(S)n1CCNC(=O)COC | CCc1nnc(S)n1C | CNC(=O)COC | CCc1nnc(S)[nH]1 | CCNC(=O)COC |
Cn1cc(CN2CCn3cnc(COCC4CC4)c3C2)cn1 | Cc1cnn(C)c1 | c1nc(COCC2CC2)c2n1CCNC2 | Cc1cnn(C)c1 | c1nc(COCC2CC2)c2n1CCNC2 |
CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2cc1OC | CCOC(=O)c1ccccc1N | COc1cc2ccccc2cc1C=O | CCOC(=O)c1ccccc1N | COc1cc2ccccc2cc1C=O |
COC(=O)Cn1c(=O)c2c3c(sc2n(CC(=O)OC)c1=O)COC(C)(C)C3 | COC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3 | COC(C)=O | COC(C)=O | COC(=O)Cn1c(=O)[nH]c(=O)c2c3c(sc21)COC(C)(C)C3 |
O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1F | CCNC(=O)c1ccccc1F | c1ccc(-c2ncco2)cc1 | CNC(=O)c1ccccc1F | Cc1coc(-c2ccccc2)n1 |
CC(C)N(C(=O)Cc1ccc(NC(=O)C2CC2)cc1)c1cccnc1 | CC(C)N(C=O)c1cccnc1 | Cc1ccc(NC(=O)C2CC2)cc1 | CC(C)N(C=O)c1cccnc1 | Cc1ccc(NC(=O)C2CC2)cc1 |
C=C(C)COC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCC(=C)C | C=C(C)COC=O | C=C(C)COC(=O)[C@H]1CC[C@@H]2O[C@H]2C1 | C=C(C)COC=O | C=C(C)COC(=O)[C@H]1CC[C@@H]2O[C@H]2C1 |
O=C(CCn1ccnn1)NCc1ccccc1-n1cccn1 | NC(=O)CCn1ccnn1 | Cc1ccccc1-n1cccn1 | CNC(=O)CCn1ccnn1 | c1ccc(-n2cccn2)cc1 |
CCN1CCO[C@H](CNCc2cnn(Cc3ccccc3)c2)C1 | CCN1CCO[C@H](CN)C1 | Cc1cnn(Cc2ccccc2)c1 | CCN1CCO[C@H](CNC)C1 | c1ccc(Cn2cccn2)cc1 |
Cc1cc(F)ccc1NC(=O)[C@@H](C)NC(=O)c1c[nH]nc1-c1ccccc1 | CCC(=O)Nc1ccc(F)cc1C | NC(=O)c1c[nH]nc1-c1ccccc1 | CCC(=O)Nc1ccc(F)cc1C | NC(=O)c1c[nH]nc1-c1ccccc1 |
O=C(CCc1ccc(F)cc1)NCc1ccc(C(=O)N2CCCC2)cc1 | CNC(=O)CCc1ccc(F)cc1 | O=C(c1ccccc1)N1CCCC1 | CNC(=O)CCc1ccc(F)cc1 | O=C(c1ccccc1)N1CCCC1 |
c1ccc(-n2nc(C3CC3)nc2-c2cccnc2N2CCOCC2)nc1 | c1ccc(-n2cnc(C3CC3)n2)nc1 | c1ccc(N2CCOCC2)nc1 | c1ccc(-n2cnc(C3CC3)n2)nc1 | c1ccc(N2CCOCC2)nc1 |
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC | COc1ccc([C@@H]2C=C(O)C(=O)N2c2nc(C)c(C)s2)cc1OC | Cc1ccc(C=O)cc1 | COc1ccccc1OC | Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)C2)cc1 |
Cc1ncsc1CCC(=O)N1Cc2cnc(CC(C)C)nc2C1 | Cc1ncsc1CCC=O | CC(C)Cc1ncc2c(n1)CNC2 | Cc1ncsc1CCC=O | CC(C)Cc1ncc2c(n1)CNC2 |
C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1 | C[C@@H](NC=O)c1ccccc1 | CC(C)(C)OC(=O)N1CCCC1 | C[C@@H](NC=O)c1ccccc1 | CC(C)(C)OC(=O)N1CCCC1 |
C[C@H]1Cc2cc(C(=O)O[C@@H](C(N)=O)c3ccccc3)ccc2N1S(C)(=O)=O | C[C@H]1Cc2ccccc2N1S(C)(=O)=O | NC(=O)[C@H](OC=O)c1ccccc1 | C[C@H]1Cc2ccccc2N1S(C)(=O)=O | NC(=O)[C@H](OC=O)c1ccccc1 |
CCn1ccnc1C1CCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)CC1 | CCn1ccnc1C1CCN(C=O)CC1 | Cc1c[nH]c2ccc(Cl)cc12 | CCn1ccnc1C1CCNCC1 | Cc1c(C=O)[nH]c2ccc(Cl)cc12 |
COc1cccc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)c3ccccc3n2)c1O | COc1cccc(-c2ncc3ccccc3n2)c1O | C[C@H]1CNC[C@H](C)C1 | COc1ccccc1O | C[C@@H]1C[C@@H](C)CN(c2ncnc3ccccc23)C1 |
COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(N)=O)cc2)cc1 | CCC(=O)c1ccc(OC)cc1 | NC(=O)Nc1ccc(C(=O)O)cc1 | CCC(=O)c1ccc(OC)cc1 | NC(=O)Nc1ccc(C(=O)O)cc1 |
Cc1cc(NC(=O)CN2C[C@@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)no1 | CC(=O)Nc1cc(C)on1 | c1ccc([C@@H]2CN[C@@H]3C4CCN(CC4)[C@@H]32)cc1 | CC(=O)Nc1cc(C)on1 | c1ccc([C@@H]2CN[C@@H]3C4CCN(CC4)[C@@H]32)cc1 |
COc1cc(OC)c(OC)cc1/C=N/c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl | COc1cc(OC)c(OC)cc1C=N | O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1 | COc1cc(OC)c(OC)cc1C=N | O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1 |
Cn1ccc(C(=O)N2CCc3ncnc(N4CCCCCC4)c3CC2)n1 | Cn1ccc(C=O)n1 | c1nc2c(c(N3CCCCCC3)n1)CCNCC2 | Cn1ccc(C=O)n1 | c1nc2c(c(N3CCCCCC3)n1)CCNCC2 |
CCOc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N | CCOc1[nH]cc(C#N)c1C#N | N=Cc1ccco1 | CCOc1[nH]cc(C#N)c1C#N | N=Cc1ccco1 |
C[C@]1(CSc2ccccc2C(=O)NCC(c2ccccc2)c2ccccc2)NC(=O)NC1=O | C[C@]1(CSc2ccccc2)NC(=O)NC1=O | O=CNCC(c1ccccc1)c1ccccc1 | C[C@]1(CSc2ccccc2)NC(=O)NC1=O | O=CNCC(c1ccccc1)c1ccccc1 |
Cc1nn(C)cc1-c1ccc(C(=O)N2CCC(F)(F)CC2)cc1 | Cc1nn(C)cc1-c1ccccc1 | O=CN1CCC(F)(F)CC1 | Cc1nn(C)cc1-c1ccccc1 | O=CN1CCC(F)(F)CC1 |
Cc1cc(Cl)c2[nH]c(-c3ccccc3Cl)nc2c1 | Cc1cc(Cl)c2[nH]cnc2c1 | Clc1ccccc1 | Cc1cc(Cl)c2[nH]cnc2c1 | Clc1ccccc1 |
Cc1nc(CNC(=O)NCc2nnc3n2CCC3)cs1 | Cc1nc(CNC=O)cs1 | NCc1nnc2n1CCC2 | Cc1nc(CNC=O)cs1 | NCc1nnc2n1CCC2 |
Cc1cc(C)nc(Sc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])n1 | Cc1cc(C)nc(S)n1 | O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | Cc1cc(C)nc(S)n1 | O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
OCc1cccc(CNc2nccc(N3CC[C@H](O)C3)n2)c1 | NCc1cccc(CO)c1 | O[C@H]1CCN(c2ccncn2)C1 | NCc1cccc(CO)c1 | O[C@H]1CCN(c2ccncn2)C1 |
O=C(CN1CCOCC1)N1CCC[C@H]1c1cccc(Cc2ccccc2)n1 | O=C(CN1CCOCC1)N1CCCC1 | c1ccc(Cc2ccccn2)cc1 | O=C(CN1CCOCC1)N1CCCC1 | c1ccc(Cc2ccccn2)cc1 |
O=C(Nc1cnn(CC(=O)N2CCCC[C@H]2c2ccccn2)c1)c1ccc2c(c1)OCO2 | O=C(Nc1cn[nH]c1)c1ccc2c(c1)OCO2 | CC(=O)N1CCCC[C@H]1c1ccccn1 | O=C(Nc1cn[nH]c1)c1ccc2c(c1)OCO2 | CC(=O)N1CCCC[C@H]1c1ccccn1 |
CCC(CC)NC(=O)N[C@H](C)c1ccccc1Br | CCC(CC)NC(N)=O | CCc1ccccc1Br | CCC(CC)NC(N)=O | CCc1ccccc1Br |
C[C@H](O)c1nc2cc(-n3ccnc3-c3[nH]nc4ncccc34)ccc2n1C | C[C@H](O)c1nc2ccccc2n1C | c1cnc2n[nH]c(-c3ncc[nH]3)c2c1 | C[C@H](O)c1nc2ccccc2n1C | c1cnc2n[nH]c(-c3ncc[nH]3)c2c1 |
CC(C)CCC(=O)N1CC2(C[C@H](OCC(=O)N3CCCC3)CCO2)C1 | CC(C)CCC(=O)N1CC2(CCCCO2)C1 | O=C(CO)N1CCCC1 | CC(C)CCC(=O)N1CC2(CCCCO2)C1 | O=C(CO)N1CCCC1 |
CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2)CC1 | CCN(C=O)Cc1ccccc1 | COc1ccc(CN2CCCCC2)cc1OC | CCN(C=O)Cc1ccccc1 | COc1ccc(CN2CCCCC2)cc1OC |
O=c1c(Cl)c(Cl)c(O)nn1-c1ncccn1 | O=c1[nH]nc(O)c(Cl)c1Cl | c1cncnc1 | O=c1[nH]nc(O)c(Cl)c1Cl | c1cncnc1 |
NC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cc(C3CC3)[nH]c1C1CC1)C2 | NC(=O)[C@]12CCOC[C@H]1CNC2 | O=Cc1cc(C2CC2)[nH]c1C1CC1 | NC(=O)[C@]12CCOC[C@H]1CNC2 | O=Cc1cc(C2CC2)[nH]c1C1CC1 |
C[C@@H]1CN(C2CC2)CCN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 | C[C@@H]1CN(C2CC2)CCN1 | CS(=O)(=O)c1ccc([SH](=O)=O)cc1 | C[C@@H]1CN(C2CC2)CCN1 | CS(=O)(=O)c1ccc([SH](=O)=O)cc1 |
CSc1ccccc1NC(=O)COC(=O)CCc1ccccc1 | CSc1ccccc1NC(C)=O | O=C(O)CCc1ccccc1 | CSc1ccccc1NC=O | COC(=O)CCc1ccccc1 |
Cn1nnc([C@@H]2CN(CC3COCCOC3)CCO2)n1 | Cn1ncnn1 | C1CN(CC2COCCOC2)CCO1 | Cn1nnc([C@@H]2CNCCO2)n1 | CC1COCCOC1 |
Cn1nccc1C(=O)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1 | Cn1nccc1C=O | c1cnc(N2CCO[C@@H]3CNC[C@@H]3C2)nc1 | Cn1nccc1C=O | c1cnc(N2CCO[C@@H]3CNC[C@@H]3C2)nc1 |
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1c(CCN2CCCCC2)nnc1SC | O=CNc1ccc(Cl)c(C(F)(F)F)c1 | C=CCn1cnnc1CCN1CCCCC1 | O=C(CS)Nc1ccc(Cl)c(C(F)(F)F)c1 |
O=C(NCCc1ccccc1F)c1cc(COc2ccc(F)cc2F)on1 | O=CNCCc1ccccc1F | Fc1ccc(OCc2ccno2)c(F)c1 | O=CNCCc1ccccc1F | Fc1ccc(OCc2ccno2)c(F)c1 |
C[C@H](Cn1cnnc1)NC(=O)c1cccc(CC(=O)O)c1 | C[C@@H](N)Cn1cnnc1 | O=Cc1cccc(CC(=O)O)c1 | C[C@H](Cn1cnnc1)NC=O | O=C(O)Cc1ccccc1 |
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1 | COC(=O)c1ccc(N)cc1 | CN1CS/C(=C\c2ccc(O)cc2)C1=O | COC(=O)c1ccc(N)cc1 | CN1CS/C(=C\c2ccc(O)cc2)C1=O |
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 | CCCc1ccccc1 | O=C1CN[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 | CCCc1ccccc1 |
CCn1nc(C)c([N+](=O)[O-])c1N[C@H]1CCCOCC1 | CCn1cc([N+](=O)[O-])c(C)n1 | N[C@H]1CCCOCC1 | CCn1cc([N+](=O)[O-])c(C)n1 | N[C@H]1CCCOCC1 |
Cc1ccc(Nc2nc([C@]3(C)C[C@H](C(C)C)C(=O)O3)cs2)cc1 | Cc1ccc(Nc2nccs2)cc1 | CC(C)[C@H]1C[C@@H](C)OC1=O | Cc1ccc(Nc2nccs2)cc1 | 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 | CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CN[C@@]23C(=O)Nc2ccccc23)C1=O | Cc1ccccc1 | CC[C@H](C)N1C(=O)[C@@H]2[C@@H](CN[C@@]23C(=O)Nc2ccccc23)C1=O | Cc1ccccc1 |
Cc1ncc(C(=O)N2CCC[C@@]23CCCN(C)C3=O)[nH]1 | Cc1ncc(C=O)[nH]1 | CN1CCC[C@@]2(CCCN2)C1=O | Cc1ncc(C=O)[nH]1 | CN1CCC[C@@]2(CCCN2)C1=O |
Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)Cc4ccsc4)[C@H]4CC[C@]3(C2)O4)nc1 | Cc1ccc(N2C[C@@H]3C[C@H]4CC[C@]3(C2)O4)nc1 | CNC(=O)Cc1ccsc1 | Cc1ccc(N2C[C@@H]3C[C@H]4CC[C@]3(C2)O4)nc1 | CNC(=O)Cc1ccsc1 |
COc1ccc2c(c1)C(=O)C(O)(O)C2=O | CO | O=C1c2ccccc2C(=O)C1(O)O | CO | O=C1c2ccccc2C(=O)C1(O)O |
O=C(O)[C@@H]1CC[C@H](C(=O)O)N(C(=O)[C@H]2CC=CCC2)C1 | O=C(O)[C@@H]1CC[C@H](C(=O)O)NC1 | O=C[C@H]1CC=CCC1 | O=C(O)[C@@H]1CC[C@H](C(=O)O)NC1 | O=C[C@H]1CC=CCC1 |
COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(C)cc2C)c1 | COc1ccc(OC)c(CNC2CC2)c1 | Cc1ccc([SH](=O)=O)c(C)c1 | COc1ccc(OC)c(C)c1 | Cc1ccc(S(=O)(=O)NC2CC2)c(C)c1 |
O=C(c1ccc2[nH]cnc2c1)N(Cc1cccc([N+](=O)[O-])c1)C1CC1 | O=C(NC1CC1)c1ccc2[nH]cnc2c1 | Cc1cccc([N+](=O)[O-])c1 | O=Cc1ccc2[nH]cnc2c1 | O=[N+]([O-])c1cccc(CNC2CC2)c1 |
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Cl)c2)s1 | CCO/C(O)=N/c1nncs1 | O=C(CS)Nc1cccc(Cl)c1 | CCO/C(O)=N/c1nncs1 | O=C(CS)Nc1cccc(Cl)c1 |
O=S(=O)(NCc1ccnc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 | O=[SH](=O)c1ccc(Cl)c(Cl)c1 | NCc1ccnc(C(F)(F)F)c1 | O=[SH](=O)c1ccc(Cl)c(Cl)c1 | NCc1ccnc(C(F)(F)F)c1 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 | Cc1ccc(S(=O)(=O)N2CCC(C=O)CC2)cc1 | C[C@@H](O)C(=O)N[C@H]1CCS(=O)(=O)C1 | Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 | C[C@@H](OC=O)C(=O)N[C@H]1CCS(=O)(=O)C1 |
O=C(NC[C@@H]1CCCN(Cc2cccnc2)C1)Nc1cccc(F)c1 | CNC(=O)Nc1cccc(F)c1 | c1cncc(CN2CCCCC2)c1 | CNC(=O)Nc1cccc(F)c1 | c1cncc(CN2CCCCC2)c1 |
COCCOc1cccc(CN2CCN(C)C(=O)[C@@H]2Cc2ccc(-c3ccncc3)cc2)c1 | COCCOc1cccc(CN2CCN(C)C(=O)C2)c1 | Cc1ccc(-c2ccncc2)cc1 | COCCOc1cccc(CN2CCN(C)C(=O)C2)c1 | Cc1ccc(-c2ccncc2)cc1 |
CN(C)c1c(N)cc(C#N)n1Cc1ccccc1F | CN(C)c1[nH]c(C#N)cc1N | Cc1ccccc1F | CN(C)c1[nH]c(C#N)cc1N | Cc1ccccc1F |
COc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1CO | COc1ccc(NC=O)cc1CO | Clc1ccccc1-c1ccco1 | COc1ccc(NC=O)cc1CO | Clc1ccccc1-c1ccco1 |
Cc1ccc(NC[C@@H](O)c2ccc(S(C)(=O)=O)cc2)cc1 | Cc1ccc(NCCO)cc1 | CS(=O)(=O)c1ccccc1 | Cc1ccc(NCCO)cc1 | CS(=O)(=O)c1ccccc1 |
CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@@H]1CCCNC1)CC2 | CCO[C@@H]1C[C@@H](O)C12CCNCC2 | O=C[C@@H]1CCCNC1 | CCO[C@@H]1C[C@@H](O)C12CCNCC2 | O=C[C@@H]1CCCNC1 |
COc1ccc(-c2cnc(N(C)C)nc2[C@H]2CN(CC(=O)N(C)C)CCO2)cc1 | COc1ccc(-c2cnc(N(C)C)nc2)cc1 | CN(C)C(=O)CN1CCOCC1 | COc1ccc(-c2cnc(N(C)C)nc2)cc1 | CN(C)C(=O)CN1CCOCC1 |
Cc1ccccc1-c1ncc(CN2[C@@H]3CCC[C@H]2C[C@@H](O)C3)cn1 | Cc1cnc(-c2ccccc2C)nc1 | O[C@H]1C[C@H]2CCC[C@@H](C1)N2 | Cc1ccccc1-c1ncccn1 | CN1[C@@H]2CCC[C@H]1C[C@@H](O)C2 |
Fc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 | Fc1cccc(Cl)c1 | OCc1ccc(Cl)cc1 | Fc1cccc(Cl)c1 | OCc1ccc(Cl)cc1 |
Cc1ccc(-n2ncc3c(Cl)ncnc32)cc1F | Cc1ccccc1F | Clc1ncnc2[nH]ncc12 | Cc1ccccc1F | Clc1ncnc2[nH]ncc12 |
Cc1ccc([C@H](C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 | CC(=O)N[C@@H](C)c1ccc(C)cc1 | Cc1n[nH]c(C)c1[N+](=O)[O-] | Cc1ccc([C@H](C)NC=O)cc1 | Cc1nn(C)c(C)c1[N+](=O)[O-] |
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1 | C=CCn1cnnc1[C@@H](C)NC(=O)c1ccccc1 | COc1ccc(C)cc1NC(=O)CS | C=CCn1cnnc1[C@@H](C)NC(=O)c1ccccc1 | COc1ccc(C)cc1NC(=O)CS |
COc1ccc(CCNc2ncc(-c3cnccn3)c(-c3cccs3)n2)cc1 | COc1ccc(CCN)cc1 | c1csc(-c2ncncc2-c2cnccn2)c1 | COc1ccc(CCN)cc1 | c1csc(-c2ncncc2-c2cnccn2)c1 |
CCC(CC)NCCCN1CCC[C@H](O)C1 | CCCNC(CC)CC | O[C@H]1CCCNC1 | CCNC(CC)CC | CN1CCC[C@H](O)C1 |
CCCCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC(C)C)cc1 | CCCCOc1ccc(C=O)cc1 | CC(C)OC(=O)C[C@H]1NCCNC1=O | CCCCOc1ccc(C=O)cc1 | CC(C)OC(=O)C[C@H]1NCCNC1=O |
Cc1nc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)sc1C | Cc1nc(NC=O)sc1C | c1ccc(OC[C@@H]2CCCO2)cc1 | Cc1nc(NC=O)sc1C | c1ccc(OC[C@@H]2CCCO2)cc1 |
CNC(=O)c1ccc(-c2ccc([C@@H]3CN(C(=O)c4ccnc(NC)c4)CCO3)nc2)cn1 | CNC(=O)c1ccc(-c2cccnc2)cn1 | CNc1cc(C(=O)N2CCOCC2)ccn1 | CNC(=O)c1ccc(-c2cccnc2)cn1 | CNc1cc(C(=O)N2CCOCC2)ccn1 |
CCc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1 | CCc1ccc(NC=O)cc1 | CC(=O)N1CCN(C)CC1 | CCc1ccc(NC=O)cc1 | CC(=O)N1CCN(C)CC1 |
CC(C)NS(=O)(=O)c1ccc(CCC(=O)NC2CCCCC2)cc1 | CC(C)NS(=O)(=O)c1ccccc1 | CCC(=O)NC1CCCCC1 | CC(C)NS(=O)(=O)c1ccccc1 | CCC(=O)NC1CCCCC1 |
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