SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)CNC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1 | 1864658 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Ring1][#Branch2][=C][Ring1][=C] | c18ccc2oc9nc2c1.C9C(C)(C)C.C3(=O)C7.C45=O.CC6.N36.N47.N58 |
Cn1cc(C(=O)NCC(=O)NC2CCCCC2)c(C(C)(C)C)n1 | 1427744 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cn1cc7c8n1.C16CCCCC1.C5C4=O.C8(C)(C)C.C37=O.N35.N46 |
CCOc1ccc(CNc2ncc(C(N)=O)cc2Cl)cc1OC | 1667156 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][C][O][C] | c14ccc9cc15.c17ncc8cc1Cl.C8(N)=O.CC3.O34.C69.N67.O5C |
CCC1CCCN(C(=O)Nc2nnc(C(F)(F)F)s2)C1 | 1186423 | [C][C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][Ring2][Ring1][C] | C17CCCN3C1.c15nnc6s1.C6(F)(F)F.C34=O.CC7.N45 |
Cc1cc(C(=O)NC2CCCC2)c2c(C)nn(C)c2n1 | 1614907 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc5c2c(C)nn(C)c2n1.C14CCCC1.C35=O.N34 |
CN(CC1CCCC1)S(=O)(=O)c1ccc(C(N)=O)cc1 | 699382 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S3(=O)(=O)c1ccc4cc1.C15CCCC1.CN23.C4(N)=O.C25 |
CC(NS(=O)(=O)c1cccc2nonc12)C1CCCO1 | 1788816 | [C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | S4(=O)(=O)c1cccc2nonc12.C15CCCO1.CC35.N34 |
c1ccc(OC2CCC3C2OCCN3c2ccncn2)nc1 | 1489942 | [C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1] | C15CCC2C1OCCN26.c1ccc4nc1.c16ccncn1.O45 |
CC(=O)c1nnn(CC(=O)NC2CCCCC2)c1C | 840395 | [C][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][#C][C] | c15nnn6c1C.C14CCCCC1.C6C3=O.CC5=O.N34 |
Cc1occc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1 | 1605739 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][=C] | c16ccc(F)c(F)c1.c14nc6c(C)s1.Cc1occc15.C35=O.N34 |
CN(C)C(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1 | 778573 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] | C15CCCN4C1.c16ccc(Cl)cc1.CN3C.C35=O.C46=O |
COCCN1CCC2(CCCN(C(=O)N3CCCC3)C2)C1=O | 1929463 | [C][O][C][C][N][C][C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][Ring1][P][=O] | N17CCC2(CCCN4C2)C1=O.N15CCCC1.C6C7.C45=O.CO6 |
Cc1cc(Cl)ccc1OC(C)C(=O)OCC(=O)N1CCCC1 | 1673304 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cc(Cl)ccc16.C4(C)C2=O.N13CCCC1.C5C3=O.O46.O25 |
Cc1ccc(C(C)NC(=O)NCCC(=O)N2CCCCC2)s1 | 749874 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | Cc1ccc8s1.N15CCCCC1.C7CC5=O.C68C.C34=O.N36.N47 |
COc1ccc(NC(=O)c2cnc(C3CC3)nc2N)cc1 | 1141456 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][N][C][=C][Ring2][Ring1][Ring1] | c17cnc8nc1N.c15ccc6cc1.C47=O.C18CC1.CO5.N46 |
CCn1nccc1C(=O)Nc1sc2c(c1C(=O)OC)CCCC2 | 1613204 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][O] | c15sc2c(c17)CCCC2.n18nccc16.C46=O.C37=O.CC8.N45.O3C |
COCCOC(=O)C1=C(C)Nc2ncnn2C1c1cn(C)nc1C | 293368 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] | C3(=O)C1=C(C)Nc2ncnn2C1c1cn(C)nc1C.C4C5.CO4.O35 |
CCCN(CCC)C(=O)c1cn(C(C)(C)C)c2ncccc12 | 1873038 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c16cn7c2ncccc12.C7(C)(C)C.CCC4.N345.C5CC.C36=O |
Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1 | 108620 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][S][Ring2][Ring1][Branch1] | N14CCN5CC1.Cc1ccc6s1.c17ccccc1.C46=O.C57=O |
C=CCn1nc(CO)cc1-c1ccc(NC(C)=O)cc1 | 1127755 | [C][=C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | n14nc5cc16.c16ccc3cc1.C=CC4.C2(C)=O.C5O.N23 |
COc1ccc(C(=O)NC(C)c2ccccc2C)cc1OCCO | 828814 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][O][C][C][O] | c15ccc8cc16.c19ccccc1C.C38=O.C79C.C4CO.CO5.N37.O46 |
CCc1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cn1 | 1722115 | [C][C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | N14CCN7C(=O)C1.c17ccc(C#N)cc1.c16ncc5cn1.C45=O.CC6 |
Cc1ccc(F)c(CN2CCOC(C(N)=O)C2)c1 | 1744248 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][P] | Cc1ccc(F)c5c1.N13CCOC4C1.C4(N)=O.C35 |
COC(=O)C1(C)CCN(C(=O)NCC(C)c2ccsc2)C1 | 1364574 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][P] | C17(C)CCN4C1.c18ccsc1.C6C8C.C37=O.C45=O.CO3.N56 |
Cc1nc2ccc3nc(NC(=O)c4cc(C)n(C)n4)sc3c2s1 | 185056 | [C][C][=N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nc2ccc3nc6sc3c2s1.c17cc(C)n(C)n1.C57=O.N56 |
Cn1cc(CC(O)Cc2ccc(Cl)cc2)cn1 | 720305 | [C][N][C][=C][Branch2][Ring1][C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring1][S] | c14ccc(Cl)cc1.Cn1cc3cn1.C3C(O)C4 |
N#Cc1cccc(C(=O)NCc2ccc(F)cc2Cl)c1 | 1024422 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16ccc(F)cc1Cl.C35=O.N34.C46 |
Cn1ccc(NS(=O)(=O)c2ccc(Br)cc2)n1 | 233309 | [C][N][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][S] | S3(=O)(=O)c1ccc(Br)cc1.Cn1ccc4n1.N34 |
Cc1cc2cc(NC(=O)Cc3ccccc3F)ccc2[nH]1 | 517871 | [C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | Cc1cc2cc5ccc2[nH]1.c16ccccc1F.C4(=O)C6.N45 |
CCCN(Cc1ccsc1)C(=O)c1cccc(OC)c1OC | 593626 | [C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | c17cccc3c14.c18ccsc1.CCC5.N256.C27=O.C68.O3C.O4C |
Cc1cc(C)c(C(=O)NC(C)c2cn3ccsc3n2)c(=O)[nH]1 | 1402964 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c6c(=O)[nH]1.c17cn2ccsc2n1.C46=O.C57C.N45 |
CCOC(=O)CCC(C)NC(=O)c1cc2ccccc2o1 | 1353502 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.C3(=O)CCC6C.C47=O.CC5.O35.N46 |
Cc1cc(C)n2nc(C(=O)N3CCc4cc(F)ccc4C3)nc2n1 | 1419533 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc6nc2n1.N15CCc2cc(F)ccc2C1.C56=O |
Cc1ccoc1C(=O)NC(C)c1ccc(F)c(Cl)c1 | 668333 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.Cc1ccoc14.C24=O.C35C.N23 |
CN(CCC#N)S(=O)(=O)c1ccc(N)cc1Br | 1638486 | [C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Br] | S3(=O)(=O)c1ccc(N)cc1Br.C2CC#N.CN23 |
N#CCC(COc1ccc(Cl)cc1Cl)N1CCCC1 | 789653 | [N][#C][C][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][Ring1][Branch1] | c13ccc(Cl)cc1Cl.N#CCC4C2.N14CCCC1.O23 |
COC(=O)C(C)(C)NC(=O)C1CC1c1ccco1 | 684856 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | C2(=O)C4(C)C.c16ccco1.C15CC16.C35=O.CO2.N34 |
Cc1nnc(SCc2ccccc2F)n1NCc1ccccc1 | 24373 | [C][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc6n1NC5.c14ccccc1F.c15ccccc1.S36.C34 |
CC(C)n1cc(Br)cc1C(=O)NC1CC1 | 483877 | [C][C][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | n15cc(Br)cc14.CC5C.C24=O.C13CC1.N23 |
COc1ccc(C)cc1NC(=O)N1CCOCC1C1CC1 | 1360116 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14ccc(C)cc15.N13CCOCC16.C23=O.C16CC1.CO4.N25 |
CN(C)c1ccccc1NC(=O)CNS(=O)(=O)c1cnn(C)c1 | 626669 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S4(=O)(=O)c1cnn(C)c1.c15ccccc16.C2(=O)C3.CN5C.N26.N34 |
O=C(NCc1nccc(N2CCCC2)n1)c1ccco1 | 1502348 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c17nccc5n1.N15CCCC1.c16ccco1.O=C36.N34.C47 |
CNc1ccc(S(=O)(=O)NC(C)C(N)=O)cn1 | 721219 | [C][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][=N][Ring1][#C] | c14ccc(S3(=O)=O)cn1.C2(C)C(N)=O.CN4.N23 |
CCn1cc(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CC2)cn1 | 1878307 | [C][C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | c1%10cccc9c1.n17cc6cn1.C18%10CC1.C9(F)(F)F.C46=O.CC7.N45.C58 |
COc1cccc(CNC(=O)C2CN(S(C)(=O)=O)C2)c1 | 964468 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2][=C][Ring2][Ring1][C] | c14cccc8c1.C17CN6C1.S6(C)(=O)=O.C37=O.CO4.C58.N35 |
Cn1cc(N2CCC3CN(C(=O)CC4CC4)CC3C2=O)cn1 | 1496406 | [C][N][C][=C][Branch2][Ring1][O][N][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][Ring1][#C][=O][C][=N][Ring2][Ring1][Branch1] | N17CCC2CN5CC2C1=O.Cn1cc7cn1.C5(=O)C6.C16CC1 |
Cc1sc(NC(=O)c2cccc(CC#N)c2)c(C(N)=O)c1C | 806447 | [C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring2][C] | Cc1sc4c6c1C.c15cccc7c1.C35=O.C7C#N.C6(N)=O.N34 |
CN1CC2(CCCCN2C(=O)c2ccco2)CC1=O | 1498065 | [C][N][C][C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P][=O] | CN1CC2(CCCCN23)CC1=O.c14ccco1.C34=O |
c1cncc(COc2ccccc2CN2CCOC3CCCCC32)c1 | 1418342 | [C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] | N16CCOC2CCCCC21.c15ccccc18.c1cncc7c1.C47.O45.C68 |
CC1CN(S(=O)(=O)NCCc2ccccc2F)CC(C)O1 | 441331 | [C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN(S(=O)(=O)N3)CC(C)O1.c14ccccc1F.C3C4 |
O=C(NCCc1nc2ccccc2[nH]1)C1(c2cccc(F)c2)CCC1 | 1804382 | [O][=C][Branch1][P][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c16nc2ccccc2[nH]1.c17cccc(F)c1.C157CCC1.O=C35.C4C6.N34 |
COC(=O)Nc1cccc(NC(=O)C2CCCN2c2nccs2)c1 | 1163899 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c17cccc8c1.C19CCCN16.c16nccs1.C34=O.C59=O.CO3.N47.N58 |
CC(CCc1ccccc1)NC(=O)c1ccc(NC(N)=O)cc1 | 1790680 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c16ccc5cc1.c17ccccc1.CC4CC7.C26=O.C3(N)=O.N24.N35 |
COC(=O)c1ccc(C(=O)Nc2cccc(F)c2)cn1 | 1057537 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring1][S] | c16ccc7cn1.c15cccc(F)c1.C36=O.C47=O.CO3.N45 |
CCOc1ccc(CN(C)C(=O)c2cccc(NC(C)=O)c2)cc1 | 193658 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc%10cc1.c19cccc8c1.N37C.C39=O.C4(C)=O.CC5.O56.C7%10.N48 |
Cc1ccc(OCCCC(=O)Nc2ccn(C)n2)cc1 | 358285 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C4CCC3=O.c16ccn(C)n1.O45.N36 |
COCCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n1C | 55471 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][C][=Ring1][N][N][Ring1][#C][C] | c17cc2c(=O)n3cc(C)ccc3nc2n1C.C5C6.C47=O.CO5.N46 |
COc1ccc(OCCOC(=O)c2cccc(O)c2)cc1 | 1593299 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c18cccc(O)c1.C4C5.C38=O.CO6.O47.O35 |
COc1ccc(C2CC(C)N(C(=O)c3ccncc3F)C2)cc1 | 1182754 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.C17CC(C)N4C1.c16ccncc1F.C46=O.CO5 |
Cc1ccc(CNC(=O)CC2OC(=O)c3ccccc32)c(C)c1 | 608317 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C4(=O)CC1OC(=O)c2ccccc21.Cc1ccc6c(C)c1.C56.N45 |
Cc1cc(NC(=O)CCSc2ccccc2)n(C(C)C)n1 | 255855 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring1][Ring2] | Cc1cc5n6n1.c17ccccc1.C3(=O)CC4.C6(C)C.N35.S47 |
CC(C)c1nc(CN(C)Cc2cc3ccccc3[nH]c2=O)cs1 | 918865 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=C][S][Ring2][Ring1][Ring2] | c18cc2ccccc2[nH]c1=O.c16nc7cs1.CC6C.N45C.C47.C58 |
O=C(NCc1nnc2n1CCC2)c1cc(Cl)c2c(c1)OCO2 | 1819572 | [O][=C][Branch1][#C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | c15cc(Cl)c2c(c1)OCO2.c16nnc2n1CCC2.O=C35.N34.C46 |
CCC(c1ccncc1)N(CC)C(=O)Nc1cnccc1C | 1321889 | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C] | c16cnccc1C.c17ccncc1.CCC47.N245.C23=O.C5C.N36 |
Cc1cc(NC(=O)C(C)OCC(F)(F)F)ccc1C(=O)N(C)C | 1710524 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cc6ccc17.C2(=O)C4C.C5C(F)(F)F.C37=O.N3(C)C.N26.O45 |
Cc1ccccc1NC(=O)CS(=O)(=O)c1nccn1C | 122847 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C] | C2(=O)CS(=O)(=O)c1nccn1C.Cc1ccccc13.N23 |
CCOc1cccc(C(C#N)CC(=O)N2CCOCC2)c1 | 1127175 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.C6(C#N)CC3=O.N13CCOCC1.CC4.O45 |
CC(c1nnnn1-c1ccccc1)N(C)Cc1ccco1 | 532231 | [C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c14nnnn16.c16ccccc1.c15ccco1.CC24.N23C.C35 |
CC(NC(=O)CCC1CC1)c1cccc(-n2cccn2)c1 | 1701078 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.C3(=O)CC5.n17cccn1.CC46.C15CC1.N34 |
CCCN(CC1CC1)S(=O)(=O)c1cc(C)cc(N)c1 | 1813883 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Ring1][Branch2] | S4(=O)(=O)c1cc(C)cc(N)c1.CCC2.N234.C15CC1.C35 |
CC(C)N(Cc1ccccn1)C(=O)c1ccc(-n2cnnn2)cc1 | 811465 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc8cc1.c17ccccn1.n18cnnn1.CC4C.N345.C36=O.C57 |
COc1ccc(CNC(=O)NCCc2ccccc2)cc1C | 1725664 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | c15ccc8cc1C.c19ccccc1.C34=O.C7C9.CO5.C68.N36.N47 |
O=C1CCc2cc(OCC(=O)N3CCOC4CCCCC43)ccc2N1 | 620891 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc7ccc2N1.N15CCOC2CCCCC21.C6C5=O.O67 |
CC1CCCC(C)N1C(=O)NC1CCCc2occc21 | 1429756 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | N4C1CCCc2occc21.CC1CCCC(C)N13.C34=O |
COC(=O)c1ccc(C)c(NC(=O)C2CCCN2S(C)(=O)=O)c1 | 1604855 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | c18ccc(C)c6c1.C17CCCN15.S5(C)(=O)=O.C38=O.C47=O.CO3.N46 |
CCC1CCCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 98531 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14cnc2c1c(=O)n(C)c(=O)n2C.C15CCCCN13.C3(=O)C4.CC5 |
CCC(NC)C(=O)c1cc(Br)cs1 | 974894 | [C][C][C][Branch1][Ring1][N][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | CCC2C3=O.c13cc(Br)cs1.N2C |
CN(C)C(=O)c1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1 | 1128400 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c1%10ccccc1.C19%10CCC1.CN4C.C47=O.C58=O.N56.C69 |
CN(CC1CC1)C(=O)NCCSc1ccccc1 | 1226812 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.CN24.C17CC1.C23=O.C5C6.C47.N35.S68 |
Cc1ccc(C)c(S(=O)(=O)NCCCn2ccnc2)c1 | 1766678 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c(S4(=O)=O)c1.n15ccnc1.C3CC5.N34 |
CC(C)(C#N)C(=O)NCc1ccc(NS(C)(=O)=O)cc1 | 682939 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | CC(C)(C#N)C2=O.c16ccc5cc1.S4(C)(=O)=O.N23.C36.N45 |
Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1 | 4779 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][C] | Cc1cc(C)n(C(=O)C3)n1.c14cccc(Cl)c1C.N34 |
O=C(NC1CCCCC1)c1coc(NC(=O)c2cccs2)n1 | 1866495 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N] | C16CCCCC1.c17coc5n1.c18cccs1.O=C37.C48=O.N36.N45 |
COc1ccc(NC(=O)NCc2ccsc2)cc1 | 507651 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S] | c15ccc7cc1.c18ccsc1.C34=O.CO5.N37.N46.C68 |
CC(=O)NC(CC(=O)NCc1ccccc1CO)c1ccccc1 | 896744 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc18.C46CC3=O.c16ccccc1.CC2=O.N24.N35.C57.C8O |
Cc1ccccc1OCCN(C)C(=O)COc1ccccc1O | 1534124 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | Cc1ccccc15.c16ccccc1O.C2(=O)C4.C3C7.N27C.O35.O46 |
CCS(=O)(=O)N1CCC(OCc2ccccc2C)CC1 | 1428731 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | N15CCC4CC1.c16ccccc1C.CCS5(=O)=O.O34.C36 |
CCN(CC)C(=O)CCC(=O)NCc1ccc(F)c(C)c1 | 1728138 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c17ccc(F)c(C)c1.C2(=O)CCC3=O.N245.CC4.C5C.N36.C67 |
CC(C)c1nc(NCC(O)c2ccccc2)c2cnn(C)c2n1 | 1007022 | [C][C][Branch1][C][C][C][=N][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c15nc4c2cnn(C)c2n1.c16ccccc1.C3C6O.CC5C.N34 |
Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cn1 | 1598834 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=N][Ring2][Ring1][#Branch1] | c16ccc(F)c(F)c1F.Cc1cnc7cn1.C5(C)C4=O.C37=O.O35.N46 |
CC#CC(=O)NC1CCCc2nc(-c3ccccc3)ncc21 | 274220 | [C][C][#C][C][=Branch1][C][=O][N][C][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][Ring1][S] | N4C1CCCc2nc5ncc21.c15ccccc1.CC#CC4=O |
Cn1cnnc1CCC(=O)N1CCCN(C(=O)C2CCC2)CC1 | 1567622 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N] | N13CCCN4CC1.Cn1cnnc16.C6CC3=O.C15CCC1.C45=O |
Cc1cccc(C)c1OCCn1c(=O)oc2cc(N)ccc21 | 557585 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O] | n15c(=O)oc2cc(N)ccc21.Cc1cccc(C)c14.C3C5.O34 |
COC(=O)CC1CCCCN1C(=O)c1ccc(C)nc1 | 1640128 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | C15CCCCN13.c14ccc(C)nc1.C2(=O)C5.C34=O.CO2 |
Cc1cc(OCC(N)=O)ccc1NC(=O)NCCO | 678556 | [C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O] | Cc1cc5ccc17.C4C(N)=O.C23=O.C6CO.O45.N27.N36 |
COc1cccc(OC)c1OCCn1ccc2ncccc2c1=O | 1454260 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n17ccc2ncccc2c1=O.c14cccc5c16.C3C7.CO4.O5C.O36 |
O=C(C1CC1c1cccc(F)c1)N1CCCN(c2cccnn2)CC1 | 956179 | [O][=C][Branch1][P][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCCN4CC1.c16cccc(F)c1.c14cccnn1.C15CC16.O=C35 |
Cc1c(C(=O)OC(C)C(=O)NCc2ccco2)oc2ccccc12 | 112105 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c7oc2ccccc12.C5(C)C4=O.c18ccco1.C37=O.O35.N46.C68 |
CC(=O)NC(CC(=O)NCC1CCCO1)c1ccc(Cl)cc1 | 1817973 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C47CC3=O.C16CCCO1.CC2=O.N24.N35.C56 |
CC1=C(C(=O)Nc2cccnc2)C(c2ccccn2)n2ncnc2N1 | 5284 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccccn2)n2ncnc2N1.c14cccnc1.N34 |
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