SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(C)NC(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O | 90895 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc(C)ccc13.CCC4C.C2(=O)C5.S6(C)(=O)=O.N567.N24.O3C |
CC(=O)Nc1ccc(C(=O)N(C)CCOc2ccccc2F)s1 | 205897 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][Ring1] | c16ccccc1F.c18ccc9s1.CC3=O.C49=O.N47C.C7C5.N38.O56 |
Cc1ccccc1SCC(=O)NC1CCC(O)CC1 | 458049 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | Cc1ccccc15.C14CCC(O)CC1.C3C2=O.S35.N24 |
O=C(NC1CCc2c(O)cccc21)C1CC(=O)N(CC(F)(F)F)C1 | 994998 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | N3C1CCc2c(O)cccc21.C14CC(=O)N5C1.C5C(F)(F)F.O=C34 |
Cn1ccsc1=NC(=O)C1(c2ccccc2)CC1 | 262318 | [C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | Cn1ccsc1=NC3=O.c14ccccc1.C134CC1 |
CC1c2ccccc2OC1C(=O)Nc1cccc(-c2cn[nH]c2)c1 | 1389259 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O] | CC1c2ccccc2OC15.c14cccc6c1.c16cn[nH]c1.C35=O.N34 |
Cc1nn2c(=O)cc(CN3CCOc4ccccc43)nc2s1 | 603103 | [C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][S][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c(=O)cc6nc2s1.N15CCOc2ccccc21.C56 |
Cc1cccc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1 | 1148623 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c15cc6ncn1.N16CCCCC1.C47=O.N45 |
COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(C)cc23)cc1 | 143598 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | N15C(=O)NC2CC1(C)Oc1ccc(C)cc12.c14ccc5cc1.CO4 |
CCc1noc(CC)c1CNC(=O)c1ccc(C(=O)OC)cn1 | 1302459 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][Ring1][#Branch2] | c17noc8c19.c15ccc6cn1.C35=O.C26=O.CC7.C8C.C49.N34.O2C |
CCC1CCCC(NC(=O)NCC(C)N2CCOCC2)C1 | 1713331 | [C][C][C][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | C18CCCC7C1.N16CCOCC1.C5C6C.C34=O.CC8.N37.N45 |
O=C(NCCn1ncc(-c2cnccn2)c1C1CC1)c1cccnc1 | 1699091 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][N][N][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][O][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] | n16ncc8c17.c18cnccn1.c15cccnc1.O=C35.C4C6.C17CC1.N34 |
CCC(C)N(Cc1cc(Cl)ccc1OS(C)(=O)=O)C(C)=O | 141070 | [C][C][C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=O] | c16cc(Cl)ccc13.O3S(C)(=O)=O.CCC4C.N245.C2(C)=O.C56 |
CCCS(=O)(=O)N1CCCCC1C(=O)N(C)CCC(F)(F)F | 1579600 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | N14CCCCC15.CCCS4(=O)=O.C3CC(F)(F)F.C25=O.N23C |
Cc1ccc2c(NC(=O)Cn3c(=O)oc4ccccc43)cccc2n1 | 592991 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2c6cccc2n1.n17c(=O)oc2ccccc21.C5(=O)C7.N56 |
Cc1cc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)no1 | 54620 | [C][C][=C][C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][S][=N][O][Ring2][Ring1][Branch1] | c15ccc(Cl)cc1.Cc1cc7no1.c17nnc6o1.C4C5=O.S46 |
Cc1nn(CCC(=O)Nc2cnn(C(C)C)c2)c2ccccc12 | 1845918 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1nn5c2ccccc12.c14cnn6c1.C5CC3=O.C6(C)C.N34 |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 | 1593857 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O] | S5(=O)(=O)c1ccc(Cl)c6c1.N345.C26=O.CC3.C4C.O2C |
CC(CC#N)N(C)C(=O)Nc1ccc(CNS(C)(=O)=O)cc1 | 1290819 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][N] | c17ccc8cc1.CC4CC#N.S6(C)(=O)=O.N24C.C23=O.N37.C58.N56 |
Cc1ccsc1CNC(=O)N1CCOC(C)C1 | 625247 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1] | N13CCOC(C)C1.Cc1ccsc15.C23=O.C45.N24 |
CCOc1ccc(C2(O)CC(O)(C(F)(F)F)NC(=O)N2)cc1 | 290943 | [C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | C16(O)CC5(O)NC(=O)N1.c14ccc6cc1.C5(F)(F)F.CC3.O34 |
CCn1nc(C(=O)Nc2cc3ccccc3oc2=O)cc1C | 507214 | [C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1][C] | c15cc2ccccc2oc1=O.n17nc6cc1C.C46=O.CC7.N45 |
CCOc1ccc(Br)cc1C(=O)NC | 179028 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C] | c14ccc(Br)cc15.C25=O.CC3.O34.N2C |
CCNC(=O)CCCCSc1ncnc2nc[nH]c12 | 124179 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c16ncnc2nc[nH]c12.C3(=O)CCCC5.CC4.N34.S56 |
CCc1nc2scc(-c3cccs3)c2c(=O)n1CC#N | 422583 | [C][C][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][#N] | c15nc2scc6c2c(=O)n14.c16cccs1.C4C#N.CC5 |
CC(C)C(NC(=O)c1cccs1)C(=O)NCc1cc[nH]n1 | 604271 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][N][=Ring1][Branch1] | CC(C)C4C3=O.c16cccs1.c17cc[nH]n1.C26=O.N24.N35.C57 |
CSc1ccc(CN(CCO)C(=O)c2ccco2)cc1 | 756463 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c16ccco1.N345.C5CO.C36=O.CS8.C47 |
Cc1c(NCC(=O)Nc2ccc(Cl)cc2)cccc1C(N)=O | 764463 | [C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] | Cc1c5cccc17.c16ccc(Cl)cc1.C4C3=O.C7(N)=O.N45.N36 |
O=C1CCC2(CCN1)CCN(c1cnc3ccc(Cl)cc3n1)CC2 | 914920 | [O][=C][C][C][C][Branch1][=Branch1][C][C][N][Ring1][#Branch1][C][C][N][Branch2][Ring1][C][C][=C][N][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring2] | O=C1CCC2(CCN1)CCN4CC2.c14cnc2ccc(Cl)cc2n1 |
O=C1NCC(c2ccncc2)N1c1ccc(F)cc1 | 786685 | [O][=C][N][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1NCC4N13.c13ccc(F)cc1.c14ccncc1 |
Cc1cc(NC(=O)CCNC(=O)c2ccsc2)c2ncccc2c1 | 1411637 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc6c2ncccc2c1.C3(=O)CC5.c17ccsc1.C47=O.N36.N45 |
Cc1cccc(C(=O)NCCS(=O)(=O)N2CC(C)OC(C)C2)c1 | 443192 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | N15CC(C)OC(C)C1.Cc1cccc6c1.C4CS5(=O)=O.C36=O.N34 |
Cc1ccnc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)c1 | 545685 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | C16(C)Sc2ccccc2N(C)C1=O.Cc1ccnc5c1.C46=O.N45 |
O=c1cnc2ccccc2n1Cc1noc(C2CCCC2)n1 | 1453766 | [O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2] | O=c1cnc2ccccc2n13.c14noc5n1.C15CCCC1.C34 |
Cc1cnc2c(S(=O)(=O)N(C)CC3CC3)cccc2c1 | 656287 | [C][C][=C][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1cnc2c(S5(=O)=O)cccc2c1.N45C.C16CC1.C46 |
CSc1ccc(Cl)c(C(=O)NCCCO)c1 | 458145 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=C][Ring1][=C] | c15ccc(Cl)c4c1.C3CCO.C24=O.CS5.N23 |
CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(F)cc1 | 19665 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17ccncc1.CS5(=O)=O.C3C2=O.N356.N24.C47 |
Cc1ccc(CN2C(=O)CNc3ccccc32)cc1 | 552076 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | C4N1C(=O)CNc2ccccc21.Cc1ccc4cc1 |
COc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1 | 44215 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15cccc7c1.c16nnc8s1.c18cccs1.C47=O.CO5.N46 |
COc1ccc(NC(=O)CNc2ccc(C)cc2C)cc1OC | 163792 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccc(C)cc1C.C3(=O)C6.CO4.N37.N68.O5C |
COC(=O)C1CC(O)CN1Cc1ccc([S+](C)[O-])cc1 | 1441086 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | c15ccc([S+](C)[O-])cc1.C14CC(O)CN13.C24=O.CO2.C35 |
CCOCCNC(=O)N(CC)C(C)c1ccc(F)cc1 | 1232956 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19ccc(F)cc1.C5C6.C23=O.N378.C89C.CC4.O45.N26.C7C |
Cn1cnnc1S(=O)(=O)Cc1ncc(-c2ccc(Cl)cc2)o1 | 634588 | [C][N][C][=N][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | Cn1cnnc1S(=O)(=O)C3.c14ccc(Cl)cc1.c13ncc4o1 |
CCCC1CN(Cc2ccc(-n3cncn3)cc2)CCO1 | 1921292 | [C][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][O][Ring2][Ring1][C] | C15CN4CCO1.c16ccc7cc1.n17cncn1.CCC5.C46 |
Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc4ccccc34)c12 | 1704522 | [C][C][=N][N][Branch1][C][C][C][NH1][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1nn(C)c2[nH]nc6c12.c17cccc2ccccc12.C5(=O)C7.N56 |
CCN(CCC(=O)OC)C(=O)c1ccc(OC)cc1 | 500666 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc4cc1.C6CC2=O.N356.C37=O.CC5.O2C.O4C |
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccnc2ccccc12 | 1389454 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2ccccc12.c14cccc6c1.c16cn[nH]c1.O=C35.N34 |
COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C | 199790 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c15ccc2c(c1)CCC(=O)N2C.c14ccc(Cl)cc16.C36=O.CO4.N35 |
CCC(C)NC(C#N)c1ccc2c(c1)OCCCO2 | 503396 | [C][C][C][Branch1][C][C][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.CCC3C.C45C#N.N34 |
Cn1cnnc1CCNC(=O)c1cc(F)ccc1F | 1216300 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.Cn1cnnc15.C5C3.C24=O.N23 |
O=C(Nc1nc2c(s1)CCC2)c1ccc2c(c1)COC2 | 857437 | [O][=C][Branch1][S][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)COC2.c14nc2c(s1)CCC2.O=C35.N34 |
Cc1cccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c1 | 1783948 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.N17CC6CC1=O.c15ccccc1.C46=O.N45C |
Cc1cc(C(=O)N2CC(C(=O)N3CCC(C(N)=O)CC3)C2)no1 | 963984 | [C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | N15CCC8CC1.Cc1cc6no1.N14CC7C1.C46=O.C57=O.C8(N)=O |
Cc1ccc(C(=O)N2CCCC2)cc1-n1cnc2cccnc21 | 1633889 | [C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2cccnc21.Cc1ccc4cc15.N13CCCC1.C34=O |
Cc1cccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)c1 | 416303 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.N14CCC6CC1.N15CCOCC1.C47=O.C56=O |
Cn1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cn1 | 531694 | [C][N][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][S][C][=N][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCCO2.C17CC(=O)N8C1.Cn1cc6cn1.C57=O.N56 |
O=C(NCc1ccccc1OC(F)F)c1ccco1 | 248610 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc13.c15ccco1.O3C(F)F.O=C25.N24.C46 |
Cc1cc(C)cc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1 | 1800961 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc5cc(C)c1.c16n[nH]c(N)n1.C3(=O)C4C.N35.S46 |
CC(=O)c1ccc(C2NCCc3cc4cc[nH]c4cc32)s1 | 1880610 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Ring1][=N][S][Ring2][Ring1][C] | c15ccc(C2NCCc3cc4cc[nH]c4cc32)s1.CC5=O |
CCC(C)NC(=O)CSc1nn(-c2ccccc2)c(=O)[nH]1 | 440569 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][N] | c17nn6c(=O)[nH]1.c16ccccc1.CCC4C.C3(=O)C5.N34.S57 |
C=CCN1C(=O)CCCC12CCN(C(=O)CCOC)CC2 | 1507332 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][C][O][C][C][C][Ring1][N] | N15C(=O)CCCC12CCN3CC2.C3(=O)CC4.C=CC5.O4C |
CC(Oc1ccccc1N)C(=O)c1c[nH]c2ccccc12 | 524574 | [C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.c14ccccc1N.CC3C5=O.O34 |
Cc1n[nH]c(C)c1CNC(=O)c1ccc(-c2ccc(F)cc2)s1 | 810394 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | Cc1n[nH]c(C)c16.c17ccc(F)cc1.c15ccc7s1.C35=O.C46.N34 |
Fc1cccc(CN(CC2CCCO2)c2ccc3nnnn3n2)c1 | 1480984 | [F][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c16ccc2nnnn2n1.Fc1cccc8c1.C17CCCO1.N456.C48.C57 |
CC(=O)c1cccc(OCC(=O)NCCc2sc(C)nc2C)c1 | 1204267 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c17cccc5c1.c18sc(C)nc1C.C4C3=O.CC7=O.C6C8.O45.N36 |
COc1ccc(N2CC(C(=O)NCC3CC=CCC3)CC2=O)cc1 | 926386 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.N19CC7CC1=O.C18CC=CCC1.C47=O.CO5.N46.C68 |
O=C(CSc1nnc(-c2cccc(F)c2)o1)Nn1cnnc1 | 1634844 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][N][N][C][=N][N][=C][Ring1][Branch1] | O=C(C3)Nn1cnnc1.c15cccc(F)c1.c14nnc5o1.S34 |
COC(=O)C(C)N1CCC(Oc2ccccn2)CC1 | 1108757 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N16CCC5CC1.c14ccccn1.C3(=O)C6C.CO3.O45 |
CC(C)(C)NC(=O)NCc1ccc(C(O)c2cccs2)s1 | 1916215 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][N] | c17ccc8s1.c19cccs1.CC5(C)C.C34=O.C89O.N35.N46.C67 |
Cc1cnccc1NC(=O)c1nnn(-c2cccc3ncccc23)c1C | 1685069 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][#C][C] | c17cccc2ncccc12.Cc1cnccc15.c16nnn7c1C.C46=O.N45 |
CCOc1ncccc1C(=O)Nc1ccccc1N1CCOCC1 | 127028 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ncccc17.c15ccccc16.N16CCOCC1.C27=O.CC3.O34.N25 |
CNC(=O)NCC(=O)Nc1ncc(Cc2cccc(F)c2)s1 | 1375529 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N] | c19cccc(F)c1.c17ncc8s1.C6C5=O.C34=O.CN3.N46.N57.C89 |
CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C | 527861 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][=C][C] | c15c(C)nc2nc4nn2c1C.C3(=O)CC5.C4(F)(F)F.CN3 |
N#Cc1ccc(C(=O)NCc2ccccc2Cn2cncn2)cc1 | 438576 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5cc1.c17ccccc18.n16cncn1.C35=O.N34.C47.C68 |
Cc1ccc(C(=O)NC(CN2CCCC2=O)c2ccccc2)cc1 | 666660 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5cc1.N16CCCC1=O.c17ccccc1.C47C6.C35=O.N34 |
Cc1cc(C(=O)OCC(=O)c2ccc[nH]2)c2cnn(C(C)C)c2n1 | 203561 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][#Branch1] | Cc1cc6c2cnn7c2n1.c15ccc[nH]1.C4C5=O.C36=O.C7(C)C.O34 |
O=S(=O)(CCc1ccccc1)NCc1cccnc1 | 640756 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=S3(=O)CC4.c14ccccc1.c15cccnc1.N23.C25 |
O=C(Cc1cc(-c2ccccc2)on1)Nc1cnn(CC(F)F)c1 | 1020895 | [O][=C][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2] | c16cc7on1.c17ccccc1.c14cnn5c1.O=C3C6.C5C(F)F.N34 |
CCOc1ccc(NC(=O)N(C)C(C)c2ccccn2)c(C)c1 | 924864 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc8c(C)c1.c19ccccn1.C34=O.N47C.C79C.CC5.O56.N38 |
Cn1c(N2CCCC2CO)c(C#N)c(=O)n(C)c1=O | 1203067 | [C][N][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c3c(C#N)c(=O)n(C)c1=O.N13CCCC14.C4O |
O=C(COc1ccccc1)NCC(=O)N1CCCC1 | 123178 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c15ccccc1.N13CCCC1.O=C2C4.C6C3=O.O45.N26 |
COC(=O)N1CCC(Nc2ncnc3[nH]cnc23)CC1 | 669020 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S] | c16ncnc2[nH]cnc12.N15CCC7CC1.C45=O.CO4.N67 |
CN(Cc1cnn(C)c1)c1nc(C(F)(F)F)nc2ccccc12 | 382239 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c14nc5nc2ccccc12.c16cnn(C)c1.C5(F)(F)F.CN34.C36 |
CCc1noc(C)c1C(=O)NCCC(C)c1ccccc1 | 930810 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15noc(C)c14.c16ccccc1.C3CC6C.C24=O.CC5.N23 |
Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1 | 254558 | [C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Cc1n[nH]c(=O)n13.c13ccc2cc1.O2C(F)(F)F |
Cc1cc(N)c(C(=O)c2cccc(Br)c2)o1 | 1755194 | [C][C][=C][C][Branch1][C][N][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][Ring1][#C] | Cc1cc(N)c3o1.c14cccc(Br)c1.C34=O |
Cn1cc(S(=O)(=O)N2CC(c3cc(=O)n(C)[nH]3)C2)cn1 | 1027946 | [C][N][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][NH1][Ring1][#Branch1][C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S4(=O)=O)cn1.c15cc(=O)n(C)[nH]1.N14CC5C1 |
CCCOc1nc(CC)nc(NCc2ccc(C)cc2)c1N | 1244904 | [C][C][C][O][C][=N][C][Branch1][Ring1][C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P][N] | c14nc7nc6c1N.c18ccc(C)cc1.CCC3.O34.C7C.N56.C58 |
COC(=O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 | 352290 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S] | C14CC(=O)N6C1.c16cccc5c1.C5(F)(F)F.C34=O.CO3 |
CCCOc1ccc(CNC(=O)N2CCC(C(N)=O)C2)cc1 | 612943 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16ccc9cc1.N14CCC8C1.CCC5.C34=O.C8(N)=O.O56.C79.N37 |
CC(C)(C)NC(=O)C1CCN(c2nnnn2-c2ccccc2)CC1 | 461459 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C16CCN5CC1.c15nnnn17.c17ccccc1.CC4(C)C.C36=O.N34 |
CN(Cc1ncc[nH]1)C(=O)c1ncc(F)cc1F | 919332 | [C][N][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ncc(F)cc1F.c15ncc[nH]1.CN23.C24=O.C35 |
N#Cc1cc(F)ccc1NC(=O)NCCOc1ccccc1 | 1931870 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1cc(F)ccc17.c15ccccc1.C23=O.C6C4.N27.N36.O45 |
CC1(C)CCC(CNC(=O)c2ccc3nncn3c2)CC1 | 1323545 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | c16ccc2nncn2c1.CC1(C)CCC7CC1.C46=O.C57.N45 |
COc1cccc(C(=O)Nc2ccncc2N)c1O | 848962 | [C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][S][O] | c14cccc6c1O.c15ccncc1N.C36=O.CO4.N35 |
OC(Cc1cccc(Cl)c1)c1cncc(F)c1 | 1662513 | [O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cccc(Cl)c1.c12cncc(F)c1.OC2C3 |
O=C(NCc1ccccn1)c1ccc(Cn2cnnn2)cc1 | 1565243 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][N] | c15ccc8cc1.c17ccccn1.n16cnnn1.O=C35.N34.C47.C68 |
O=C(NCC(=O)N(Cc1ccco1)c1ccc(F)cc1)C1CCCC1 | 1018783 | [O][=C][Branch2][Ring1][=N][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc(F)cc1.c18ccco1.C17CCCC1.C4C3=O.O=C27.N356.N24.C58 |
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | 617329 | [C][=C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17ccccn1.C=CC4.N45C.C37=O.N36 |
Cc1ccc(-c2csc(NC(=O)C3CCCO3)n2)s1 | 434936 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N][S][Ring2][Ring1][C] | Cc1ccc7s1.c17csc5n1.C16CCCO1.C46=O.N45 |
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