SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(C)c1nnc(SCC(=O)NC2(C#N)CCCCC2)n1N | 124969 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][N][Ring2][Ring1][C][N] | C14(C#N)CCCCC1.c16nnc7n1N.CC6(C)C.C5C3=O.S57.N34 |
Cc1ccc(NC(=O)NC(C)(CO)C2CC2)cc1C(N)=O | 1277271 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][P][C][Branch1][C][N][=O] | Cc1ccc6cc17.C58(C)CO.C34=O.C18CC1.C7(N)=O.N36.N45 |
O=C(NCC1CCCOC1)c1ccc(Br)cc1O | 1651294 | [O][=C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c14ccc(Br)cc1O.C15CCCOC1.O=C24.N23.C35 |
CC(C)c1ccc(NC(=O)CC(C#N)c2ccccn2)cc1 | 1128783 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc4cc1.C3(=O)CC5C#N.c15ccccn1.CC6C.N34 |
CCCN(CC1CCCCO1)C(=O)c1cccc(N2CCCC2=O)c1 | 1864203 | [C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc8c1.C17CCCCO1.N18CCCC1=O.CCC4.N345.C36=O.C57 |
Cc1nc(-c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)cs1 | 156130 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c16cc(F)cc(F)c1.c17ccc5cc1.Cc1nc7cs1.C46=O.N45 |
CC1CC(C)CN(C(=O)c2ccc(N(C)C)cc2)C1 | 1717705 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | CC1CC(C)CN3C1.c15ccc4cc1.C35=O.N4(C)C |
COC(C)C(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1 | 966479 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc2c(c1)CCN24.c17cccnc1.C5(C)C3=O.C47=O.CO5.N36 |
Cc1ccc(CNC(=O)CSc2ccc3c(c2)OCCO3)cc1 | 106315 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCCO2.Cc1ccc7cc1.C4(=O)C6.C57.N45.S68 |
CC(C)(C)NC(=O)CNC(=O)CCc1ccccc1Br | 646024 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16ccccc1Br.C3(=O)CC6.CC4(C)C.C2(=O)C5.N24.N35 |
CC(C)CCNC(=O)C1CCN(C(=O)N(C)C)CC1 | 17208 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | C16CCN3CC1.CC(C)CC5.C26=O.C34=O.N4(C)C.N25 |
CCOc1cc(C(=O)N2CCN(CCO)CC2)ccc1OC | 1206571 | [C][C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][C][=C][Ring1][P][O][C] | c15cc8ccc16.N13CCN7CC1.C38=O.C7CO.CC4.O45.O6C |
COC(=O)CC1CCCN(C(=O)OC(C)(C)C)C1 | 57540 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C16CCCN4C1.C2(=O)C6.C5(C)(C)C.C34=O.CO2.O35 |
CC(=O)Nc1ccc(NC(=O)Cn2ncc3ccccc3c2=O)cc1 | 1215061 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | n18ncc2ccccc2c1=O.c16ccc7cc1.C5(=O)C8.CC4=O.N46.N57 |
Cn1ncc2c(N(CCO)C3CCCC3)ncnc21 | 571731 | [C][N][N][=C][C][=C][Branch1][=C][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | Cn1ncc2c5ncnc21.C16CCCC1.N456.C4CO |
O=C(CC1CCC1)N1CCC(Oc2cccc(Cl)c2)C1 | 1339987 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c15cccc(Cl)c1.N13CCC4C1.O=C3C6.C16CCC1.O45 |
Nc1ncccc1C(=O)OCC(=O)N1CCCCCC1 | 242090 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Nc1ncccc15.N13CCCCCC1.C4C3=O.C25=O.O24 |
Cc1noc(C)c1CN(C)C(=O)COC1CCCCC1 | 1840531 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1] | Cc1noc(C)c16.C14CCCCC1.C2(=O)C3.N25C.C56.O34 |
CCCCc1ccc(NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1 | 592883 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | c16c(C)[nH]c(=O)[nH]c1=O.c15ccc4cc1.CCCC5.C3(=O)C6.N34 |
Cc1n[nH]c(SCCNC(=O)C2COc3ccccc3C2)n1 | 1417932 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][S][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | C17COc2ccccc2C1.Cc1n[nH]c8n1.C6C5.C47=O.S68.N45 |
CCOc1cc(F)ccc1NC1CCN(C(=O)c2ccoc2)CC1 | 1538944 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | c15cc(F)ccc16.C17CCN3CC1.c18ccoc1.C38=O.CC4.O45.N67 |
COc1cccc(OC2CN(C(=O)C3COc4ccccc4C3)C2)c1 | 1239269 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | C19COc2ccccc2C1.c17cccc8c1.C16CN5C1.C59=O.CO7.O68 |
CCCC(=O)NCC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1 | 924395 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.CCCC2=O.C4C3=O.C56C#N.N24.N35 |
Cc1ncsc1C(=O)NCc1ccc(Cn2ccnc2)cc1 | 649683 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c17ccc8cc1.Cc1ncsc15.n16ccnc1.C35=O.N34.C47.C68 |
NC(=O)c1cccc(OC(=O)C2CC2c2ccco2)c1 | 688580 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | c16cccc4c1.c17ccco1.C15CC17.NC6=O.C35=O.O34 |
CCOC(=O)C(NC(C)=O)(Nc1ccccc1C)C(F)(F)F | 54408 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C56C(F)(F)F.c17ccccc1C.C3(C)=O.CC4.O24.N35.N67 |
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(Cl)c1F | 1825118 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c15cccc(Cl)c1F.Cc1noc(C)c16.N24C.C23=O.C46.N35 |
CC(C)N(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1 | 1382935 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N3(C)S(=O)(=O)N1CCc2ccc(Cl)cc2C1.CC3C |
CCC(CC)c1nnc(NC(=O)CNC(=O)c2cccs2)s1 | 389389 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][P] | c18nnc6s1.CCC8CC.c17cccs1.C3(=O)C5.C47=O.N36.N45 |
CC(C)(CNC(=O)Nc1ccccc1Cl)N1CCOCC1 | 584773 | [C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc1Cl.N14CCOCC1.CC4(C)C5.C23=O.N25.N36 |
CN(C(=O)CCc1ccc(O)c(N)c1)c1ccccc1 | 550380 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(O)c(N)c1.c13ccccc1.C2(=O)CC4.CN23 |
CCCS(=O)(=O)NC1CCN(c2cn[nH]c(=O)c2Cl)CC1 | 532408 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][Cl][C][C][Ring1][=C] | c14cn[nH]c(=O)c1Cl.C15CCN4CC1.CCCS3(=O)=O.N35 |
Cc1csc2c(N3CCCC(c4ccn[nH]4)C3)ncnc12 | 1686639 | [C][C][=C][S][C][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][N][=C][N][=C][Ring2][Ring1][Ring2][Ring1][P] | Cc1csc2c5ncnc12.N15CCCC6C1.c16ccn[nH]1 |
Cc1nnc(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)s1 | 822703 | [C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][S][Ring2][Ring1][Ring2] | C16CCCN4C1.Cc1nnc5s1.C4(=O)C(C)(C)C.C36=O.N35 |
CC(C)c1ccc(-c2nnc(SCC(=O)NC3CC3)n2C)cc1 | 136361 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2] | c17ccc9cc1.c19nnc8n1C.C5C4=O.CC7C.C16CC1.S58.N46 |
CC1CN(CC(=O)Nc2ccc(Br)cc2)CC(C)O1 | 1788809 | [C][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN4CC(C)O1.c15ccc(Br)cc1.C4C3=O.N35 |
Cc1cc(NCC(=O)NC(C)C)nc(-c2ccncc2)n1 | 792518 | [C][C][=C][C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6nc7n1.c17ccncc1.C4C3=O.C5(C)C.N46.N35 |
COc1ccc(CCc2nc(C)c(N)c(C)n2)cc1Cl | 1121004 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][=Branch2][C][=C][Ring1][P][Cl] | c14nc(C)c(N)c(C)n1.c13ccc5cc1Cl.C5C4.CO3 |
Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1c(C)noc1C | 344852 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1ccc(Cl)cc15.c16c(C)noc1C.C3(=O)C4.C2(=O)C6.N35.O24 |
COCC(C)(CCO)NC(=O)Nc1ccc2c(c1)COC2 | 1426428 | [C][O][C][C][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c17ccc2c(c1)COC2.C5C6(C)CCO.C34=O.CO5.N36.N47 |
Cc1nnc(N2CCC(Nc3ccccc3)C2)c(C#N)c1C | 812089 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][C] | Cc1nnc4c(C#N)c1C.N14CCC6C1.c15ccccc1.N56 |
CCOC(=O)CCNC(=O)c1c(C)oc(C)c1C | 595421 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c16c(C)oc(C)c1C.C2(=O)CC5.C36=O.CC4.O24.N35 |
CCCCCNC(=O)C(C)S(=O)(=O)c1ccccc1 | 565582 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)S(=O)(=O)c1ccccc1.CCCCC3.N23 |
CC(C(N)=O)N1CCOC(c2cccc(Br)c2)C1 | 804117 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=N] | N13CCOC4C1.c14cccc(Br)c1.CC3C(N)=O |
O=C(CCc1ccc(F)cc1)OCCn1c(=O)oc2ccccc21 | 1065109 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.c16ccc(F)cc1.O=C3CC6.C4C5.O34 |
CC(O)CNC(=O)NCC(C(C)C)N1CCOCC1 | 1545713 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | C5C6C(C)C.N16CCOCC1.CC(O)C4.C23=O.N24.N35 |
C#CCN(Cc1ccc(F)cc1)C(=O)c1n[nH]c2ccccc12 | 824080 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16n[nH]c2ccccc12.c17ccc(F)cc1.C#CC4.N345.C36=O.C57 |
CC(COc1ccc(F)cc1)NC(=O)N(C)Cc1ccco1 | 717571 | [C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | c15ccc(F)cc1.c18ccco1.CC6C4.C23=O.N37C.O45.N26.C78 |
CCCn1nnnc1COc1ccccc1C(C)=O | 598165 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O] | c13ccccc14.n15nnnc16.CCC5.C4(C)=O.C26.O23 |
Cc1cccc(OCC(=O)NCC(O)c2ccc3c(c2)CCO3)c1 | 1400376 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18ccc2c(c1)CCO2.Cc1cccc6c1.C5C4=O.C7C8O.O56.N47 |
CCOc1ccc(CNc2cnn(-c3ccccc3)c2)cc1OC | 1743937 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9cc16.c18cnn%10c1.c1%10ccccc1.CC4.O45.C79.N78.O6C |
COc1ccc(CNC(=O)c2c(C)noc2-c2ccco2)cc1 | 358599 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc7cc1.c16c(C)noc18.c18ccco1.C36=O.CO4.C57.N35 |
Cc1nc(CNC(=O)C2(CC(C)C)CCCC2)c(C)s1 | 1906010 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | Cc1nc6c(C)s1.C157CCCC1.C7C(C)C.C35=O.C46.N34 |
COc1ccccc1-c1c(CO)nnn1-c1ccccc1F | 838820 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c12ccccc15.c15c3nnn14.c14ccccc1F.CO2.C3O |
CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c(=O)[nH]c2C1 | 1035920 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][=Ring2][Ring1][C][C][Ring2][Ring1][Branch2] | CC1(C)CC(=O)c2cc6c(=O)[nH]c2C1.c15ccc(F)c(F)c1.C46=O.N45 |
COc1ccc2nc(C)nc(NCC(C)(O)c3cnn(C)c3)c2c1 | 1482808 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][N][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2nc(C)nc6c2c1.c17cnn(C)c1.C5C7(C)O.CO4.N56 |
Cc1nc(NC(=O)c2c(-n3cnnn3)sc3c2CCC3)sc1C | 475525 | [C][C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1][S][C][=Ring2][Ring1][Branch1][C] | c16c7sc2c1CCC2.Cc1nc5sc1C.n17cnnn1.C46=O.N45 |
Fc1ccccc1NCc1nnnn1-c1ccccc1 | 655450 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Fc1ccccc13.c14nnnn15.c15ccccc1.N23.C24 |
NC(=O)CNC(=O)CSc1ccccc1Cl | 959883 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.NC(=O)C3.C2(=O)C4.N23.S45 |
C#CCOc1ccc(F)cc1NC(=O)C(C)Sc1ccccn1 | 1726494 | [C][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(F)cc16.c17ccccn1.C2(=O)C5C.C#CC3.O34.N26.S57 |
COc1c2c(cc3c1OCO3)C(OC(C)=O)CN(C)C2 | 453816 | [C][O][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][N][Branch1][C][C][C][Ring1][P] | c15c2c(cc3c1OCO3)C(O4)CN(C)C2.C4(C)=O.CO5 |
Cc1cnc(C(=O)NCc2nc3ncc(Br)cc3[nH]2)cn1 | 1104507 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | c17nc2ncc(Br)cc2[nH]1.Cc1cnc6cn1.C46=O.N45.C57 |
CCCCNC(=O)c1cc(=O)c2cc(N)cc(C)c2o1 | 1132686 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N] | c15cc(=O)c2cc(N)cc(C)c2o1.CCCC4.C35=O.N34 |
Cc1csc(C(=O)NCC#Cc2ccc(F)cc2)c1 | 1521700 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | C4C#Cc1ccc(F)cc1.Cc1csc5c1.C35=O.N34 |
CCOC(=O)C(C)Sc1nnnn1CC(C)C | 1002551 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] | c16nnnn15.C2(=O)C4C.C5C(C)C.CC3.O23.S46 |
Cc1csc(CNC(=O)NCC(C)Cn2nc(C)cc2C)n1 | 602752 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | n17nc(C)cc1C.Cc1csc8n1.C6C(C)C7.C34=O.C58.N35.N46 |
COC(=O)C(C)NS(=O)(=O)c1ccc(N)cc1C | 683325 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1ccc(N)cc1C.C2(=O)C3C.CO2.N34 |
NC(C(=O)NCc1cncnc1)c1ccccc1F | 1263421 | [N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c15cncnc1.NC4C2=O.N23.C35 |
CCn1cc(CN(Cc2cccc(C)c2)Cc2ccccn2)cn1 | 1920796 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | c19cccc(C)c1.n16cc8cn1.c17ccccn1.N345.CC6.C38.C49.C57 |
CN(C(=O)NCc1ccc(Cn2cncn2)cc1)C(C1CC1)C1CC1 | 1839829 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c1%10ccc%11cc1.n17cncn1.CN36.C34=O.C689.C18CC1.C19CC1.N45.C5%10.C7%11 |
CC(CC(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1)n1cccn1 | 1241015 | [C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][N][C][=C][C][=N][Ring1][Branch1] | N13CCN5C(=O)C1.c15cccc(C#N)c1.CC4CC3=O.n14cccn1 |
Cc1[nH]ncc1CCCNC(=O)c1c(F)cccc1F | 717679 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.Cc1[nH]ncc15.C5CC3.C24=O.N23 |
Cc1cc(C)n2nc(C)c(C(=O)N(C)CC3CC3)c2n1 | 1231150 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2nc(C)c6c2n1.C46=O.N45C.C17CC1.C57 |
Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCc1ccco1 | 294939 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc2nc(N)nn2c(C)c16.C6CC3=O.c15ccco1.N34.C45 |
Cc1cccc(Cn2cccc(C(=O)Nc3nccs3)c2=O)c1 | 111219 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | n17cccc6c1=O.Cc1cccc8c1.c15nccs1.C46=O.C78.N45 |
COC(=O)CC(NC(=O)c1ccco1)c1ccc(SC)cc1 | 938098 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c16ccc7cc1.C2(=O)CC46.c15ccco1.C35=O.CO2.N34.S7C |
CC(C)CNC(=O)NCc1ccc(S(=O)(=O)N(C)C)s1 | 677017 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O] | c17ccc(S6(=O)=O)s1.CC(C)C4.C23=O.N6(C)C.N24.N35.C57 |
Cc1cc(C(=O)OCc2ccoc2C)c2c(C)nn(C)c2n1 | 1876517 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc5c2c(C)nn(C)c2n1.c16ccoc1C.C35=O.O34.C46 |
Cc1ccc(N2CCC3(O)CCN(C(=O)NC(C)C)CC3C2)nn1 | 1410500 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][C][Branch1][C][O][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | N17CCC2(O)CCN4CC2C1.Cc1ccc7nn1.C45=O.C6(C)C.N56 |
Cn1cccc1C(=O)Nc1ccc(-n2cc(C#N)c(N)n2)cc1 | 1456300 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C] | n16cc(C#N)c(N)n1.c14ccc6cc1.Cn1cccc15.C35=O.N34 |
CC(C)(CO)n1c(-c2cccc(N)c2)nc2cccc(F)c21 | 1105324 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][P] | n13c4nc2cccc(F)c21.c14cccc(N)c1.CC3(C)CO |
Cc1ncsc1COC(=O)c1ccc2c(c1)[nH]c(=O)n2C | 1018017 | [C][C][N][=C][S][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c15ccc2c(c1)[nH]c(=O)n2C.Cc1ncsc16.C35=O.C46.O34 |
CC1CCCC1NC(=O)c1c[nH]nc1-c1ccc(F)cc1 | 1299122 | [C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC1CCCC13.c14c[nH]nc15.C24=O.N23 |
O=C(CCC1OCCCO1)c1c(Cl)cccc1Cl | 1766884 | [O][=C][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c12c(Cl)cccc1Cl.C13OCCCO1.O=C2CC3 |
CCc1nc2c(N3CCCC(C(=O)c4ccccc4)C3)ncnc2o1 | 1888356 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][N][=C][N][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | c18nc2c5ncnc2o1.N15CCCC6C1.c17ccccc1.C67=O.CC8 |
NS(=O)(=O)NCc1cc(Br)ccc1F | 646967 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c13cc(Br)ccc1F.NS(=O)(=O)N2.C23 |
O=C(NCCc1csc(-c2ccccn2)n1)c1ccco1 | 320148 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c16csc7n1.c17ccccn1.c15ccco1.O=C35.C4C6.N34 |
Cc1noc(C)c1CNc1cnc2c(c1)c(C)nn2C | 486418 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c14cnc2c(c1)c(C)nn2C.Cc1noc(C)c15.C35.N34 |
COc1ccc(-c2cn3c(C)c(C(N)=O)sc3n2)cc1 | 29143 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][C][Ring1][=Branch2][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c16cn2c(C)c5sc2n1.c14ccc6cc1.C5(N)=O.CO4 |
COc1ccccc1OCC(=O)Nc1cnn(C)c1 | 381617 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14ccccc15.c16cnn(C)c1.C3C2=O.CO4.O35.N26 |
CC(=O)NCC1CCN(S(=O)(=O)c2cn[nH]c2)CC1 | 667017 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][=C] | S5(=O)(=O)c1cn[nH]c1.C16CCN5CC1.CC3=O.N34.C46 |
NC(=O)COC(=O)Cn1ccc2ccc(Cl)cc21 | 670401 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2ccc(Cl)cc21.NC(=O)C4.C3(=O)C5.O34 |
CCc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1 | 1886180 | [C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][P] | c16ncc5c(N)n1.c14cccc(Cl)c1.C35=O.CC6.N34 |
Cc1cc(Br)ccc1C(=O)NC1CCCCC1O | 729627 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O] | Cc1cc(Br)ccc14.C13CCCCC1O.C24=O.N23 |
Cc1ccc(C)c(C(=O)NCCNc2ccc(-n3cccn3)nn2)c1 | 912127 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c8c1.c17ccc9nn1.n19cccn1.C48=O.C5C6.N45.N67 |
COC(=O)C1=C(C(C)C)NC(=O)NC1c1ccc(O)c(Cl)c1 | 1112351 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | C2(=O)C1=C(C(C)C)NC(=O)NC13.c13ccc(O)c(Cl)c1.CO2 |
CSc1nc(NS(=O)(=O)c2ccccc2)n[nH]1 | 286123 | [C][S][C][=N][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][#C] | S3(=O)(=O)c1ccccc1.c15nc4n[nH]1.CS5.N34 |
Cc1ccc(CN(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)o1 | 905488 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N][O][Ring2][Ring1][Branch1] | c17nc2ccc(Cl)cc2c(=O)[nH]1.Cc1ccc6o1.N45C.C46.C57 |
CN1CC2(CCC1=O)CCN(C(=O)COCC1CCCO1)CC2 | 1412500 | [C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | CN1CC2(CCC1=O)CCN3CC2.C16CCCO1.C3(=O)C4.O45.C56 |
CNC(=O)Nc1ccc(NC(=O)C2CC=CC2)cc1 | 1710665 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc7cc1.C18CC=CC1.C34=O.C58=O.CN3.N46.N57 |
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