smiles
stringlengths 15
246
| p1
stringlengths 3
183
| p2
stringlengths 3
174
|
|---|---|---|
CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)cs2)cc1OC | CC(=O)Nc1nc(-c2ccc3c(c2)NC(=O)[C@H](C)O3)cs1 | CCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1OC |
CC(C)CS(=O)(=O)C1CCCN(C(=O)COc2cccc([C@@H]3NC(=O)C(=O)/C3=C(/O)c3ccc(Br)cc3)c2[N+](=O)[O-])C1 | O=C1N[C@@H](c2ccccc2[N+](=O)[O-])/C(=C(\O)c2ccc(Br)cc2)C1=O | CC(C)CS(=O)(=O)[C@@H]1CCCN(C(=O)COc2ccccc2)C1 |
COc1ccc(N(CC(=O)O)S(=O)(=O)c2cc(N3CCNC(=O)C3)c(Br)cc2CNC(=O)c2cc(C(C)C)no2)c(OC)c1 | COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)c(OC)c1 | CC(C)c1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)on1 |
O=C(O)[C@]12CCOC[C@H]1CN(CCCCc1ccccc1)C2 | O=CO | CCCCc1ccccc1 |
COc1ccc(Cl)cc1CN1CCC[C@@H]1[C@@H]1COCC[C@@H]1O | COc1ccc(Cl)cc1 | OC1CCOCC1 |
Cc1c(C(=O)N2CCO[C@@H](C(F)(F)F)C2)[nH]c2c(F)cccc12 | O=CN1CCO[C@@H](C(F)(F)F)C1 | Cc1c(C(=O)N2CCOCC2)[nH]c2c(F)cccc12 |
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1 | COc1ccccc1 | C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1CC(=O)O[C@@H]1C2 |
O=C(O)/C=C/c1ccc(-c2c(NC(=O)c3ncccc3C(F)(F)F)cc(F)c(O)c2[N+](=O)[O-])s1 | O=C(O)/C=C/c1ccc(-c2ccc(F)cc2)s1 | O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ncccc1C(F)(F)F |
CCC(Oc1cccc(OC)c1)C(=O)Nc1c(C)c([N+](=O)[O-])cc(C)c1CC(=O)N[C@@H](C)Cc1c(C)nn(C)c1C | Cc1ccc(C)c(CC(=O)N[C@@H](C)Cc2c(C)nn(C)c2C)c1 | CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 |
CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 | CCNC(=O)C1CCNCC1 | Cc1ccccc1 |
CC(C)(C)OC(=O)NCCCn1cnc(CN)c1 | NCc1cn(CCCNC=O)cn1 | CCCNC(=O)OC(C)(C)C |
CC(C)(C)OC(=O)C1(C(=O)NC[C@H](O)CN2CCOCC2)CCC1 | CC(C)(C)OC=O | OCCN1CCOCC1 |
CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 | Brc1ccccc1 | Cc1ccc([N+](=O)[O-])cc1 |
Cc1noc(C)c1CNCc1c(F)cc(S(C)(=O)=O)cc1-c1cnc(N(C)C)nc1C1CCN(C(=O)C[C@H]2C=CCC2)CC1 | CN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)C[C@H]3C=CCC3)CC2)n1 | Cc1noc(C)c1CNCc1ccc(S(C)(=O)=O)cc1 |
COC(=O)CCc1sc(NN=C(C)C)nc1-c1ccc(OC)cc1 | CCC(=O)OC | COc1ccccc1 |
O=C(Nc1ccc(Br)cc1)c1ccc(F)cc1F | Brc1ccccc1 | Fc1cccc(F)c1 |
Cc1cc(CNS(=O)(=O)c2ccc(F)c(F)c2CN2CCC[C@@H]2c2cccnc2-n2c(C)ccc2C)c(C)o1 | Cc1ccc(C)n1-c1ncccc1[C@H]1CCCN1Cc1ccccc1 | Cc1cc(CNS(=O)(=O)c2ccc(F)c(F)c2)c(C)o1 |
CN(C)c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1 | O=C1NC[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 | CN(C)c1ccc([C@H]2C[C@](O)(C(F)(F)F)NC(=O)N2)cc1 |
Cn1cnnc1[C@H]1CCCN1C(=O)Nc1ccc(-n2cccn2)cc1 | Cn1cnnc1[C@H]1CCCN1 | c1cn[nH]c1 |
O=C(NCCO)Nc1cc2ncccc2c2cccnc12 | CCO | c1cnc2ccc3ncccc3c2c1 |
CCn1c(SCC(=O)NCCCn2nc(C)cc2C)nnc1-c1ccncc1 | Cc1cc(C)n(CCCNC(=O)CS)n1 | CCCNC(=O)CSc1nnc(-c2ccncc2)n1CC |
CCN1C(=O)CC(CC(=O)N2CCCC(OC(CNC(=O)C(=O)Nc3ccc4c(c3)nc(C(F)(F)F)n4C)c3ccc(OC)cc3)C2)(c2ccccc2C)C1=O | COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)nc(C(F)(F)F)n3C)cc1 | CCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2C)C1=O |
CCCc1cnc(N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)nc1 | CCCc1cncnc1 | CC(=O)N(C)C |
Cc1cnc(C)c(N2CCN(C(=O)[C@H]3CC(=O)N(Cc4cccnc4)C3)CC2)n1 | O=C1C[C@H](C(=O)N2CCNCC2)CN1Cc1cccnc1 | Cc1cnc(C)c(N2CCN(C=O)CC2)n1 |
CCCCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12 | CCCCOC=O | COc1ccccc1 |
Cc1ccc(NC(=O)C(=O)NCc2ccc(-c3ccco3)o2)cc1Cl | Cc1ccccc1Cl | c1coc(-c2ccco2)c1 |
CN(C)CCNc1nc(Nc2ccc(F)cc2)c2nccnc2n1 | Fc1ccc(Nc2ncnc3nccnc23)cc1 | CN(C)CCNc1ncc2nccnc2n1 |
Cc1cc(C)nc(NS(=O)(=O)c2cc(OC(F)F)c(NS(C)(=O)=O)cc2CNC2(CCO)CCOCC2)n1 | OCCC1(NCc2ccc(OC(F)F)cc2)CCOCC1 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)n1 |
Cc1cc(-n2cnnn2)cc(NC(=O)N2CCC[C@H]2c2ccco2)c1C | Cc1cccc(NC(=O)N2CCC[C@H]2c2ccco2)c1C | Cc1cc(-n2cnnn2)cc(NC=O)c1C |
Cc1cnc([C@H](C)NC(=O)N(C)Cc2ccc(C)o2)[nH]1 | Cc1cnc[nH]1 | Cc1ccc(C)o1 |
CN(Cc1ccccc1N1CCOCC1)C(=O)CNC(=O)c1ccc(Br)o1 | CN(C)C(=O)CNC(=O)c1ccc(Br)o1 | CN(Cc1ccccc1N1CCOCC1)C(=O)CN |
CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)c(-n2cc(CN(C)C(=O)CCc3cc4n(n3)CCNC4)cn2)c1)C(=O)COc1ccc(Br)cc1 | CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 | Cc1ccccc1-n1cc(CN(C)C(=O)CCc2cc3n(n2)CCNC3)cn1 |
O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cnn2c(C(F)F)cc(C3CC3)nc12 | O=Cc1cnn2c(C(F)F)cc(C3CC3)nc12 | Cc1c(F)c(F)cc(F)c1F |
CCOc1ccc(/C=C/C(=O)Nc2c(CC(=O)NC(C)c3ccco3)ccc(N3CCCC3=O)c2CC)cc1OC | CCOc1ccc(/C=C/C(=O)Nc2c(CC)cccc2CC)cc1OC | C[C@@H](NC(=O)Cc1ccc(N2CCCC2=O)cc1)c1ccco1 |
Cc1ccc2oc(C(=O)N3CCN(c4ccc(NC(=O)COC(=O)c5cccc(S(=O)(=O)N(C)c6ccccc6)c5)c(F)c4)CC3)cc2n1 | Cc1ccc2oc(C(=O)N3CCN(c4ccccc4)CC3)cc2n1 | CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1 |
CCn1cc(S(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2COc2cccc(C(F)(F)F)c2)cn1 | FC(F)(F)c1cccc(OC[C@@H]2N[C@H]3CC[C@H]2C3)c1 | CCn1cc(S(=O)(=O)N2C[C@H]3CC[C@H]2C3)cn1 |
COc1cc(N2CCOCC2)ccc1/C=C(\C#N)C(=O)NC1CC1 | COc1ccccc1/C=C(\C#N)C(=O)NC1CC1 | COc1cc(N2CCOCC2)ccc1C |
CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2)CC1)C(=O)O | NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2)CC1 | CC(C)[C@@H](NC(=O)C1(c2ccccc2)CCNCC1)C(=O)O |
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 | O=Cc1ccc(Cl)cc1 | Fc1ccccc1 |
CCCNC(=O)[C@H](C)N(Cc1ccc(NC(C)C(=O)N2CC(C)OC(C)C2)cc1C)C(=O)CSc1ccc(Cl)cc1 | CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSc1ccc(Cl)cc1 | Cc1ccc(N[C@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1C |
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1cccc(C2(C(=O)N3C[C@@]4(C(=O)O)CC[C@]4(C(=O)O)C3)CCCCCC2)c1[N+](=O)[O-] | O=C(N1C[C@@]2(C(=O)O)CC[C@]2(C(=O)O)C1)C1(c2ccccc2)CCCCCC1 | O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] |
COC(=O)C1=NN(c2ccc(OC(C)C(=O)Nc3cccc(Br)c3)cc2C(=O)OC)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 | COC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 | COC(=O)c1cccc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)c1 |
Cn1cnc2c1CC[C@@H]1[C@H]2CCCN1C(=O)OCC1CC1 | O=COCC1CC1 | COC(=O)N1CCC[C@H]2c3ncn(C)c3CC[C@H]21 |
Cc1n[nH]c(C)c1CN1C[C@H](NC(=O)C2CCOCC2)[C@@H](C2CC2)C1 | CN1C[C@H](NC(=O)C2CCOCC2)[C@@H](C2CC2)C1 | Cc1n[nH]c(C)c1CN1CC[C@@H](C2CC2)C1 |
O=C(c1cccnc1SCC(F)(F)F)N(C(=O)c1c(F)cccc1SCC1CCCO1)c1ccccc1O | O=C(NCc1ccccc1F)c1cccnc1SCC(F)(F)F | O=C(Nc1ccccc1O)c1ccccc1SC[C@H]1CCCO1 |
COc1ccc(C)cc1-n1ccc(C(=O)Nc2ccc(C)c(-c3nc(C)co3)c2)n1 | Cc1coc(-c2cc(NC(=O)c3cc[nH]n3)ccc2C)n1 | COc1ccc(C)cc1-n1ccc(C(N)=O)n1 |
C#Cc1cccc(NC(=O)N[C@H](C)C(C)(C)CN(C)C)c1 | C#Cc1ccccc1 | CC(C)CN(C)C |
COc1ccccc1[C@@H]1C[C@@H]1NC(=O)Cc1noc2ccccc12 | COc1ccccc1 | c1ccc2oncc2c1 |
COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)n[nH]c1C | COC(=O)CCc1c(O)n[nH]c1C | COC(=O)CCc1cc(OC)c(O)c(OC)c1 |
CNc1nnc(-c2c(OC)c(N(C)C)cc3c2C(=O)N(CC(=O)N2CCCCC2)C[C@@]2(CCC(=O)N(C)CC2)O3)s1 | COc1ccc2c(c1)C(=O)N(CC(=O)N1CCCCC1)C[C@@]1(CCC(=O)N(C)CC1)O2 | CNc1nnc(-c2cccc(N(C)C)c2)s1 |
CN(Cc1nc(-c2ccc(CC3COC(C4(C5=NC(Cc6ccccc6)CO5)CCCC4)=N3)cc2)nn1CCO)[C@H]1CCS(=O)(=O)C1 | CN(Cc1nc(-c2ccccc2)nn1CCO)[C@H]1CCS(=O)(=O)C1 | c1ccc(C[C@@H]2COC(C3(C4=N[C@H](Cc5ccccc5)CO4)CCCC3)=N2)cc1 |
Cc1ccc(OCC(=O)N2CCC[C@H](Oc3cccnn3)C2)cc1 | O=C(CO)N1CCC[C@H](Oc2cccnn2)C1 | Cc1ccc(OCC(=O)N2CCCCC2)cc1 |
Cc1nnc(CNC(=O)Cc2sc(-c3ccccc3)nc2C)o1 | Cc1nnco1 | c1ccccc1 |
Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCCOc1ccccc1 | Cc1cc(C)n(-c2ccccc2)n1 | CCOc1ccccc1 |
COc1cc(C)c(NC(=O)C(C)(NC[C@@H](c2ccccc2)N(C)C)Sc2nnc(-c3ccc4c(c3)OCO4)n2C)cc1Cl | Cc1ccc(Cl)cc1NC(=O)CNC[C@@H](c1ccccc1)N(C)C | COc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)n2C)cc1 |
Cc1nc2cc(C(=O)N[C@H](C(=O)O)c3c(C)n[nH]c3C)c3c(c2nc1C)C(C(=O)NCc1scnc1C)C3 | Cc1nc2ccc(C(=O)N[C@H](C(=O)O)c3c(C)n[nH]c3C)cc2nc1C | Cc1ncsc1CNC(=O)[C@H]1Cc2ccccc21 |
CC[C@@H](Oc1ccccc1)C(=O)Nc1nnc(CCc2ccccc2)s1 | CCCOc1ccccc1 | CCc1ccccc1 |
C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1cc(S(C)=O)c2c(c1CN(C)C(=O)NC(c1ccccn1)C1CCC1)OCCO2 | C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1ccc2c(c1)OCCO2 | CN(Cc1ccc([S@](C)=O)cc1)C(=O)N[C@H](c1ccccn1)C1CCC1 |
O=C(/C=C/c1ccccn1)Nc1cc(Oc2ncccn2)ccc1C1OC(=O)C(Br)=C1Br | O=C(/C=C/c1ccccn1)Nc1cccc(Oc2ncccn2)c1 | O=C1O[C@@H](c2ccccc2)C(Br)=C1Br |
CCn1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2nn(-c3ccc(-c4onc(NCC(O)CN5CCCC5)c4C(=O)O)cc3)c(=O)c-2c1 | CCn1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2nn(-c3ccccc3)c(=O)c-2c1 | O=C(O)c1c(NC[C@H](O)CN2CCCC2)noc1-c1ccccc1 |
Nc1cc(-c2cccc(C(=O)NCCc3cn[nH]c3)c2)nc(N2CCCC2)n1 | O=C(NCCc1cn[nH]c1)c1ccccc1 | NC(=O)c1cccc(-c2cc(N)nc(N3CCCC3)n2)c1 |
N#Cc1ccc(N[C@H](CO)CC2CCCC2)cc1 | N#Cc1ccccc1 | C1CCCC1 |
Cc1c(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)n[nH]c1-c1ccncc1 | NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 | c1ccncc1 |
O=C(NCCCCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC1CCCC1 | O=CNc1ccccc1C(=O)NC1CCCC1 | O=C(NCCCCc1ccccc1)C(=O)Nc1ccccc1 |
CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OC3CCCC3)cc2)C1 | CCS(=O)(=O)N1CCCCC1 | OC1CCCC1 |
c1ccc(-c2cnc(CN3CCC[C@H]3Cn3cncn3)o2)cc1 | c1ccccc1 | Cn1cncn1 |
N#Cc1cc(NC(=O)c2cc(F)ccc2F)ccc1OCC(F)(F)F | N#Cc1cc(N)ccc1OCC(F)(F)F | N#Cc1cccc(NC(=O)c2cc(F)ccc2F)c1 |
Cc1cc(C)n2c(SCC(=O)Nc3nc(-c4cc(F)c(C)c(-n5cc(C(=O)O)c6c5[C@H](c5cccnc5)CC(=O)N6)c4)cs3)nnc2n1 | O=C1C[C@@H](c2cccnc2)c2c(c(C(=O)O)cn2-c2cccc(F)c2)N1 | Cc1ccc(-c2csc(NC(=O)CSc3nnc4nc(C)cc(C)n34)n2)cc1 |
C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCN(C)C)cc2)C1=O | C[C@H]1CS(=O)(=O)NC1=O | CN(C)CCCN |
O=C(NC1CCSCC1)c1ccc(Cn2nnc3ccccc32)cc1 | C1CCSCC1 | Cn1nnc2ccccc21 |
CCCCCCOC(=O)Sc1nc2ccccc2o1 | O=C(O)Sc1nc2ccccc2o1 | CCCCCCOC(=O)S |
CNC(=O)c1noc(CN(CCO)CC23CC4CC(CC(C4)C2)C3)n1 | CNC(=O)c1ncon1 | C1C2CC3CC1CC(C2)C3 |
CSCCN1CCN(C(=O)Cc2ccc(/C(O)=C3\N=C(c4ccccc4)SC3=O)c(Cl)c2)CC1 | O=C1SC(c2ccccc2)=N/C1=C\c1ccccc1Cl | CSCCN1CCN(C(=O)Cc2ccc(CO)cc2)CC1 |
Cc1cnn(C[C@@H]2CCCN2c2cccc(F)c2C#N)c1 | Cc1cn[nH]c1 | N#Cc1ccccc1F |
CC(C)(C)c1ccc(CCC(=O)O)c(C2(c3ccccc3)NC(=O)N(NC(=O)CSc3ccc4ccccc4n3)C2=O)c1 | O=C(CSc1ccc2ccccc2n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O | CC(C)(C)c1ccc(CCC(=O)O)cc1 |
O=C(N[C@H]1CCOc2ccccc21)c1cnn2c(C(F)F)cc(C3CC3)nc12 | O=CN[C@H]1CCOc2ccccc21 | C1CC1 |
COc1ccc(C)cc1N(CC(=O)NCCCc1ccc(Cl)cc1)S(C)(=O)=O | COc1ccc(C)cc1 | NCCCc1ccc(Cl)cc1 |
COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(C(=O)c3cc[nH]c3)C2)cc1 | NC(=O)[C@@H]1CCCN(C(=O)c2cc[nH]c2)C1 | COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCNC2)cc1 |
Cc1cccc2nc(C(=O)N3[C@H]4CCCC[C@H]5N(C)[C@@H](Cc6ccccc6)[C@@H]3C[C@@]45C)cn12 | CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C=O | Cc1cccc2nc(C(=O)N3[C@@H]4CN(C)[C@@H]5CCCC[C@H]3[C@]5(C)C4)cn12 |
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H]1CCc2ccc(F)cc21 | Cc1cc(C)n(C)n1 | Fc1ccc2c(c1)CCC2 |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncc(C(N)=O)s3)CC2)cc1 | COc1ccc([SH](=O)=O)cc1 | NC(=O)c1cncs1 |
CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 | c1ccncc1 | Fc1ccc(-n2cccc2)cc1Cl |
Cc1nonc1CN1CCN([C@@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)CC1 | CCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F | Cc1nonc1CN1CCN([C@@H](C)C(=O)NCC=O)CC1 |
COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4cc5s[nH]c(=NC(=O)N6CCN(S(C)(=O)=O)[C@@H](C)C6)c5cc4o3)c2)cc(OC)c1OC | C[C@H]1CN(C(=O)N=c2[nH]sc3ccccc23)CCN1S(C)(=O)=O | COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc(OC)c1OC |
CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nc1 | O=C(CSc1ccccn1)Nc1ccc(Cl)c([N+](=O)[O-])c1 | CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(N)=O)nc1 |
C=CCOc1c(Cl)ccc(NC(=O)[C@H](C)Oc2ccccc2)c1-c1nc(C)c(C(=O)NCCCN2C(=O)C(=O)N(C)C2=O)s1 | C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2)c1 | Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCCCN1C(=O)C(=O)N(C)C1=O |
CCCn1c(O)nnc1SC(C)C(=O)Nc1ccc(OC(F)F)c([C@H](N)CNC(=O)c2cncc3nc(C(F)(F)F)[nH]c23)c1 | COc1ccccc1[C@H](N)CNC(=O)c1cncc2nc(C(F)(F)F)[nH]c12 | CCCn1c(O)nnc1S[C@H](C)C(=O)Nc1ccc(OC(F)F)cc1 |
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 | COc1ccc([C@@H]2CC(=O)C(=O)N2c2cc(C)on2)cc1OC | C=CCOc1ccc(/C(O)=C2/CN(c3cc(C)on3)C(=O)C2=O)cc1 |
Fc1ccc(-c2nc(CCNc3ncnc4ncccc34)co2)c(F)c1COC[C@H]1CCNC1 | Fc1cccc(F)c1COC[C@H]1CCNC1 | c1ccc(-c2nc(CCNc3ncnc4ncccc34)co2)cc1 |
COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccccc4Br)CC3)n2)cc1 | CN1CCN(C(=O)/C=C/c2ccccc2Br)CC1 | COc1ccc(-c2noc(CN3CCN(C=O)CC3)n2)cc1 |
Cc1nc(CC(=O)N2CCOC[C@H]2CC(=O)c2ccccc2)cs1 | Cc1nccs1 | c1ccccc1 |
CNc1ncccc1CN1CCC[C@@H](c2ncc3c(n2)CCN(C(C)=O)C3)C1 | CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)ncc2C1 | CNc1ncccc1CN1CCCCC1 |
Cc1ncsc1CN[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1 | Cc1ncsc1C | CC(C)(O)c1c[nH]nn1 |
Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc(-c2cc(CNc3ccc(CC(N)=O)cc3)ccc2C(F)(F)F)o1 | Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)C[C@H]2c1nnc(-c2ccccc2)o1 | NC(=O)Cc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1 |
COCCc1ccc(-c2csc(NC(=O)c3cc(NC(=O)C(=O)NCCO)c(-c4nc(C)no4)cc3Cl)n2)cc1 | COCCc1ccc(-c2csc(NC(=O)c3ccc(-c4nc(C)no4)cc3)n2)cc1 | O=C(NCCO)C(=O)Nc1ccc(Cl)cc1 |
CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cnn(C)c2)cc1 | Cn1cc(CN2CC(=O)N(c3ccccc3)C2=S)cn1 | CCCOc1ccc(NC(=O)C[C@H]2NC(=S)N(c3ccccc3)C2=O)cc1 |
O=C(Nc1ccccc1[N+](=O)[O-])OCc1ccccc1 | O=[NH+][O-] | OCc1ccccc1 |
Cc1ccc(S(=O)(=O)NC(=O)CSc2cc(C)c3ccccc3n2)cc1 | Cc1ccccc1 | Cc1ccnc2ccccc12 |
C=CC(=O)Nc1ccc(C(=O)N[C@@](C)(COC)C(F)(F)F)cc1 | COC[C@](C)(NC(=O)c1ccccc1)C(F)(F)F | C=CC(=O)Nc1ccc(C(N)=O)cc1 |
CC(C)N(CCOCCO)C(=O)Nc1cc(Cl)ccc1F | CCOCCO | Fc1ccc(Cl)cc1 |
Subsets and Splits