SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1c(CO)cnc1SC(C(N)=O)c1ccccc1 | 1108708 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c3cnc15.c14ccccc1.C24C(N)=O.C3O.S25 |
Cc1ccc(-c2nc(C)c(C(=O)NC(C)CO)s2)o1 | 1934084 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][S][Ring1][=N][O][Ring2][Ring1][C] | c16nc(C)c5s1.Cc1ccc6o1.C4(C)CO.C35=O.N34 |
Cc1cccnc1NC(=O)c1cc(Cl)ccc1N | 314817 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N] | c14cc(Cl)ccc1N.Cc1cccnc13.C24=O.N23 |
CCN(Cc1ccccc1)C(=O)C(C)N1CCCC(NC(C)=O)C1 | 1709511 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2] | N16CCCC7C1.c18ccccc1.C2(=O)C6C.N245.C3(C)=O.CC4.C58.N37 |
O=C(OCCOc1ccccc1F)c1cn(-c2ccccc2)nn1 | 636908 | [O][=C][Branch1][=C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16ccccc1F.c17cn8nn1.c18ccccc1.O=C37.C4C5.O34.O56 |
CC(=O)Nc1ccc(OC(=O)CNC(=O)CC(C)(C)C)cc1 | 1666286 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c17ccc5cc1.C4(=O)CC(C)(C)C.C2(=O)C6.CC3=O.N37.O25.N46 |
Cc1cccc(NC(=O)NCc2nnnn2-c2ccc(Cl)cc2)c1 | 197116 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c18ccc(Cl)cc1.c17nnnn18.C34=O.N36.N45.C57 |
Cn1ccnc1C(=O)C1CCCN(c2nnc(C3CC3)o2)C1 | 1742590 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][=C] | C16CCCN4C1.Cn1ccnc15.c14nnc7o1.C56=O.C17CC1 |
Cc1ccc2nc3sc(C(=O)NCc4ccccn4)cc3cc2c1 | 195583 | [C][C][=C][C][=C][N][=C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring1][#C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc3sc7cc3cc2c1.c18ccccn1.C57=O.N56.C68 |
Cc1cc(C(=O)NCCc2nc3ccccc3s2)c(C)s1 | 1892438 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c17nc2ccccc2s1.Cc1cc6c(C)s1.C46=O.C5C7.N45 |
CCC(CC)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O | 267979 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCCN25.CCC4CC.S5(C)(=O)=O.C36=O.N34 |
O=C(CSc1n[nH]c(=O)n1C1CC1)c1cccc(F)c1 | 157769 | [O][=C][Branch2][Ring1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15n[nH]c(=O)n14.c13cccc(F)c1.O=C3C2.C14CC1.S25 |
CCOc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 | 14037 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N6C1=NS(=O)(=O)c2ccccc21.c15ccc6cc1.CC4.O45 |
CN(Cc1ccccc1)C(=O)CNc1ccc(F)c(Cl)c1 | 814300 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
CNC(=O)CCC(O)c1cc(C(C)C)ccc1OC | 705906 | [C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][O][C] | c14cc5ccc13.C2(=O)CCC4O.C5(C)C.CN2.O3C |
CC(C)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O | 228368 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccc2c(c1)CCN25.S5(C)(=O)=O.CC4C.C36=O.N34 |
CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C#N)cc2)c1C | 384167 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][C] | c17cccc8c1C.c16ccc(C#N)cc1.C4(=O)C5C.CC3=O.N37.N48.O56 |
CCOCC(C)NC(=O)c1cc(Br)cnc1NC | 723000 | [C][C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C] | c17cc(Br)cnc16.C4C5C.C27=O.CC3.O34.N25.N6C |
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N(C)CC(=O)NC1CC1 | 1578049 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1nn8c(C)c17.c18ccc(F)cc1.C5C4=O.C37=O.N35C.C16CC1.N46 |
CC(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1C | 2519 | [C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][=Ring1][#C][C] | c14oc2ccc3c(C)cc(=O)oc3c2c1C.CC4=O |
O=C(Cc1csc(-n2cccc2)n1)Nc1nc2c(s1)CCCC2 | 1813439 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c14nc2c(s1)CCCC2.c15csc6n1.n16cccc1.O=C3C5.N34 |
CC(NC(=O)Cc1ccsc1)c1ccccc1N | 487307 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc1N.c15ccsc1.C2(=O)C5.CC34.N23 |
COC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 | 760937 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S6(=O)=O)cc1.c17cccc(C#N)c1.C3(=O)C4.CO3.O45.N67 |
COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)cc1OC | 8573 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1][O][C] | c16ccc9cc17.c18cccc(C)c1C.C5C4=O.C39=O.CO6.O35.N48.O7C |
O=C(NCCCn1ccnc1)c1cc(-c2ccc(F)cc2)on1 | 55819 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N] | c17ccc(F)cc1.c15cc7on1.n16ccnc1.C4CC6.O=C35.N34 |
O=C(COCC1CC1)Nc1nc(-c2cc(F)ccc2F)cs1 | 1818404 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N] | c18cc(F)ccc1F.c16nc8cs1.O=C3C4.C17CC1.O45.C57.N36 |
COCc1ccsc1C(=O)NCC1CCCC1 | 1469241 | [C][O][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1] | c17ccsc15.C16CCCC1.C25=O.CO3.C37.N24.C46 |
COC(C)C(=O)Nc1cc(C)nn1-c1cccc(Br)c1 | 655267 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cc(C)nn15.c15cccc(Br)c1.C3(C)C2=O.CO3.N24 |
COC(=O)c1ccc(S(=O)(=O)N(C)c2ccc(Cl)cn2)o1 | 903553 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][O][Ring1][P] | c16ccc(S4(=O)=O)o1.c15ccc(Cl)cn1.C36=O.N45C.CO3 |
COc1ccccc1NC(=O)CCC(O)c1cc(C)ccc1C | 1838721 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c15cc(C)ccc1C.c13ccccc14.C2(=O)CCC5O.CO3.N24 |
CC(CNC(=O)Cn1nc2n(c1=O)CCCCC2)c1cccs1 | 1185920 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | n15nc2n(c1=O)CCCCC2.c16cccs1.CC6C4.C3(=O)C5.N34 |
CC(Oc1ccc(Cl)cc1)C(=O)Nc1cc(N)ccc1F | 311531 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | c15cc(N)ccc1F.c14ccc(Cl)cc1.CC3C2=O.O34.N25 |
Cc1ccc(C(=O)C(C)OC(=O)c2ccc(C)o2)cc1 | 213715 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c15ccc(C)o1.C6(=O)C4C.C35=O.O34 |
CC(C)C(=O)NCCCn1nc(-c2ccccc2)ccc1=O | 216615 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | n15nc6ccc1=O.c16ccccc1.CC(C)C3=O.C4CC5.N34 |
CC(O)CN(CCO)S(=O)(=O)c1cccc(Cl)c1 | 557041 | [C][C][Branch1][C][O][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S4(=O)(=O)c1cccc(Cl)c1.CC(O)C2.N234.C3CO |
COc1ccc2c(c1)CC(C(=O)NCc1cccs1)CO2 | 196582 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][O][Ring1][S] | c14ccc2c(c1)CC6CO2.c17cccs1.C36=O.CO4.N35.C57 |
Cn1nc(CCOc2ccc(F)cc2Cl)cc1N | 554336 | [C][N][N][=C][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][N] | c14ccc(F)cc1Cl.Cn1nc5cc1N.C5C3.O34 |
Cc1ccc(CNC(=O)Nc2cccc(C#N)c2)c(N(C)C)c1 | 1276917 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8c7c1.c16cccc(C#N)c1.C34=O.N7(C)C.C58.N35.N46 |
O=C(Nc1cnc2n1CCCC2)c1cc(-n2cccn2)ccc1Cl | 916192 | [O][=C][Branch1][#C][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c14cnc2n1CCCC2.c15cc6ccc1Cl.n16cccn1.O=C35.N34 |
COC(=O)NCCOC(=O)c1ccc(C(C)C)cc1 | 1169079 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c17ccc8cc1.C24=O.C6C5.C37=O.C8(C)C.CO2.N46.O35 |
CCCCCNC(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1 | 766473 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][#C] | N14CCC8CC1.c17cc(C)on1.CCCCC6.C34=O.C58=O.N36.N57 |
Cn1c(=O)c2c(ncn2Cc2cc(F)cc3cccnc23)n(C)c1=O | 1631049 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.c15cc(F)cc2cccnc12.C45 |
CC(NC(=O)CNC(=O)c1ccco1)c1ccccc1F | 1801846 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.c16ccco1.C2(=O)C5.CC47.C36=O.N24.N35 |
CCc1ncc(C(=O)N(Cc2ccc(C)s2)C2CCCC2)cn1 | 1454874 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c17ncc6cn1.c18ccc(C)s1.C15CCCC1.C36=O.N345.CC7.C48 |
CCOC(=O)C1=C(CSc2nc(C)cs2)NC(=O)NC1 | 343772 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][S][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][#C] | C3(=O)C1=C(C5)NC(=O)NC1.c16nc(C)cs1.CC4.O34.S56 |
Cn1cc(CNC(=O)NCC2(c3ccc(F)cc3)CCCC2)cn1 | 750774 | [C][N][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | c1%10ccc(F)cc1.Cn1cc9cn1.C18%10CCCC1.C45=O.C69.N46.N57.C78 |
Cc1ccoc1C(=O)N(C)Cc1nnc2n1CCC2 | 880326 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c16nnc2n1CCC2.Cc1ccoc15.C35=O.N34C.C46 |
COC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C#N)c1 | 1881268 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14ccc2c(c1)nc(C)n25.c15cccc(C#N)c1.C34=O.CO3 |
CCCn1c(SCC(=O)Nc2nccs2)nnc1C1CC1 | 129586 | [C][C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16c7nnc18.c15nccs1.C4C3=O.CCC6.C18CC1.S47.N35 |
Cc1noc(C2CN(Cc3cccc(C(F)(F)F)c3)C2)n1 | 696942 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c15cccc6c1.Cc1noc7n1.C17CN4C1.C6(F)(F)F.C45 |
Cc1cc(C(O)CCNS(=O)(=O)c2ccc(C)c(C)c2)c(C)o1 | 1284744 | [C][C][=C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccc(C)c(C)c1.Cc1cc5c(C)o1.C5(O)CC3.N34 |
CCCOc1cc(Br)ccc1C(N)=O | 877538 | [C][C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c13cc(Br)ccc14.CCC2.C4(N)=O.O23 |
CCCCc1n[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1 | 1598196 | [C][C][C][C][C][=N][NH1][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][P] | c15cccc(Cl)c1.c16n[nH]c7n1.CCCC6.C4C3=O.S47.N35 |
CC(C)(C)OC(=O)NCCC(=O)Oc1ccc(Cl)cc1 | 831240 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C7CC3=O.CC5(C)C.C24=O.O25.N47.O36 |
N#Cc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1 | 1930537 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc6cc1.n17ccc8n1.c18ccccn1.C46=O.C5C7.N45 |
CCOC(=O)CN(C)C(=O)c1cc(N)ccc1Cl | 702418 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(N)ccc1Cl.C2(=O)C5.N35C.C36=O.CC4.O24 |
O=S(=O)(CC(O)c1ccncc1)c1ccc(-n2cccc2)cc1 | 48155 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | O=S(=O)(CC3O)c1ccc4cc1.c13ccncc1.n14cccc1 |
N#Cc1ccc(C(=O)NC(Cc2ccccc2)C2CC2)nc1 | 1118809 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Ring2] | N#Cc1ccc5nc1.c17ccccc1.C46C7.C35=O.C16CC1.N34 |
Cc1cc(S(=O)(=O)c2noc(C(N)=O)c2N)ccc1F | 1139133 | [C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][N][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc(S(=O)(=O)c2noc3c2N)ccc1F.C3(N)=O |
Cc1cc(N)cc(C)c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 613187 | [C][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1cc(N)cc(C)c15.c14ccc(Cl)cc1.C2(=O)C3(C)C.N25.O34 |
CC1CN(C(=O)c2ccc(N)cc2Cl)CCO1 | 1623562 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][S] | c14ccc(N)cc1Cl.CC1CN3CCO1.C34=O |
Cc1cc(NC(=O)c2ccccc2-c2nc(C)no2)c2ncccc2c1 | 1438670 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2] | Cc1cc4c2ncccc2c1.c15ccccc16.c16nc(C)no1.C35=O.N34 |
Cc1nc(NC(=O)c2ccc(-n3cccc3)cc2)sc1C | 406677 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C] | Cc1nc5sc1C.c16ccc7cc1.n17cccc1.C46=O.N45 |
COCCN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2c1 | 429424 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2cc[nH]c2c1.c18ccccc1.C4C5.N356.C37=O.CO4.C68 |
CC(C)Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1 | 45172 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S] | c14cc5nc6n1.c16ccccn1.C5(F)(F)F.CC3C.N34 |
CC(C)c1nnc(NC(=O)c2nn3ccccc3c2Cl)s1 | 545805 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][S][Ring2][Ring1][C] | c16nn2ccccc2c1Cl.c17nnc5s1.CC7C.C46=O.N45 |
O=c1cc(-c2ccccc2F)[nH]n1-c1ccccn1 | 980683 | [O][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][N][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=c1cc4[nH]n13.c14ccccc1F.c13ccccn1 |
COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 | 371114 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c16cccc(S4(=O)=O)c1.c15ccc(F)c(F)c1.C36=O.CO3.N45 |
Cc1ccc2c(C)c(C(=O)NCCSc3nncn3C)oc2c1C | 237850 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc2c(C)c7oc2c1C.c18nncn1C.C47=O.C5C6.N45.S68 |
COc1ccc(OC)c(NCC(=O)NCC2CCCO2)c1 | 1858636 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c8c1.C19CCCO1.C6C3=O.CO4.O5C.N68.N37.C79 |
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1F | 1781815 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c13cccc(Cl)c1F.Cc1noc(C)c14.C24=O.N23 |
CCC1C(=O)NCCN1Cc1cn(-c2ccccc2)nc1C(C)C | 1744720 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][C][C][C] | C14C(=O)NCCN13.c16cn7nc15.c17ccccc1.C5(C)C.CC4.C36 |
Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1=O | 1850101 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O] | N15CCN3CC1=O.c14ccc(F)cc1Cl.Cc1ccccc15.C34=O |
CNC(=O)NCC(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 | 1375707 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N15CCC7CC1.c18ccc(Cl)cc1.C6C5=O.C34=O.C78=O.CN3.N46 |
CC(C#N)Cn1cccc(OCc2ccc(Cl)cc2)c1=O | 792612 | [C][C][Branch1][Ring1][C][#N][C][N][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | n15cccc4c1=O.c16ccc(Cl)cc1.CC(C#N)C5.O34.C36 |
Cc1ccnc(NC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)c1 | 1699157 | [C][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | n16c(C)nc2ccc(O)cc2c1=O.Cc1ccnc5c1.C4(=O)C6.N45 |
Cc1nc2ccccc2n1Cc1ccc(C(=O)NCc2ccco2)o1 | 465399 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C] | Cc1nc2ccccc2n16.c17ccc5o1.c18ccco1.C35=O.C67.N34.C48 |
O=C(Nc1ccc(Cl)cn1)C1CN(Cc2ccccc2)CCO1 | 1179690 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | c15ccc(Cl)cn1.C16CN4CCO1.c17ccccc1.O=C36.N35.C47 |
O=c1[nH]n(C2CCOCC2)c2c1C(c1cccc(O)c1)CC(O)=N2 | 1748147 | [O][=C][NH1][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Branch1][C][O][=N][Ring1][=C] | O=c1[nH]n3c2c1C(c1cccc(O)c1)CC(O)=N2.C13CCOCC1 |
O=C1CCC2(CCCO2)CCN1Cc1ccccc1F | 1693201 | [O][=C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=C1CCC2(CCCO2)CCN13.c14ccccc1F.C34 |
COc1ncccc1C(=O)N1CCc2nc(NC(C)=O)sc2C1 | 1146463 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=Ring1][=Branch2][C][Ring1][=N] | N13CCc2nc6sc2C1.c15ncccc17.C37=O.C4(C)=O.CO5.N46 |
CCN(CCC#N)C(=O)Cn1ncc(=O)c2ccccc21 | 1234109 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16ncc(=O)c2ccccc21.C5CC#N.C3(=O)C6.N345.CC4 |
CCC(NC(=O)CCc1ccccc1)C(=O)N1CCNCC1 | 1620708 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | CCC4C3=O.c15ccccc1.N13CCNCC1.C2(=O)CC5.N24 |
COC(=O)CSc1cc(N2CCC(C)CC2)ncn1 | 1055378 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | c16cc5ncn1.N15CCC(C)CC1.C3(=O)C4.CO3.S46 |
CN1CCOC2(CCN(Cc3nccn3C)CC2)c2ccccc21 | 1496017 | [C][N][C][C][O][C][Branch2][Ring1][Ring1][C][C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1CCOC2(CCN4CC2)c2ccccc21.c15nccn1C.C45 |
COCc1cc(C(=O)NCc2ccccc2OC2CCC2)ccc1F | 1183276 | [C][O][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][Branch1][F] | c19cc8ccc1F.c1%10ccccc16.C15CCC1.C38=O.CO4.C49.N37.C7%10.O56 |
CCOCCCCNC(=O)Nc1c(C)cc(C)cc1C | 629507 | [C][C][O][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c17c(C)cc(C)cc1C.C5CCC6.C23=O.CC4.O45.N26.N37 |
O=C(CSc1nnc(COc2ccccc2)o1)N1CCOCC1 | 28778 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c18nnc7o1.c15ccccc1.N13CCOCC1.O=C3C6.S68.C47.O45 |
COC(=O)Cc1cc(=O)[nH]c(N2CCN(c3ccccc3)CC2)n1 | 270430 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | c17cc(=O)[nH]c5n1.N15CCN6CC1.c16ccccc1.C4(=O)C7.CO4 |
Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)o1 | 622499 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][S][C][=C][Branch1][O][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][C][C][Ring1][=Branch2][O][Ring2][Ring1][C] | c15nc2sc3c(c2c(=O)[nH]1)CCC3.Cc1ccc5o1 |
Cc1ncsc1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | 655069 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c13cc(S(C)(=O)=O)ccc1Cl.Cc1ncsc14.C24=O.N23 |
NC(=O)C1CCN(C(=O)CSc2ccccc2)C1 | 549742 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | C15CCN3C1.c16ccccc1.C3(=O)C4.NC5=O.S46 |
COc1ccccc1CNC(=O)c1cccc(Cl)c1N | 1251731 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N] | c15cccc(Cl)c1N.c13ccccc16.C25=O.CO3.C46.N24 |
Cc1ccc(NC(=O)C2CCN(C(=O)c3cccn3C)CC2)nc1 | 1226772 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc6nc1.C18CCN5CC1.c17cccn1C.C48=O.C57=O.N46 |
Cn1cc(C(=O)NCCCN2CCOCC2)c(C(C)(C)C)n1 | 343142 | [C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | Cn1cc6c7n1.N15CCOCC1.C4CC5.C7(C)(C)C.C36=O.N34 |
Cc1ccc(N(C)C(=O)CCc2cnn(C)c2)c(C)c1 | 1576452 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(C)c1.c15cnn(C)c1.C3(=O)CC5.N34C |
CCNC(=O)c1ccc(OCCOc2ccc(F)cc2)cc1 | 1893855 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c19ccc6cc1.c17ccc(F)cc1.C39=O.C4C5.CC8.N38.O46.O57 |
CCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1 | 1075502 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N14CCCN3CC1.c15ccccc1Cl.CCCS4(=O)=O.C35=O |
COc1cccc(CS(=O)(=O)NCc2cn3c(C)cccc3n2)c1 | 997341 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c17cn2c(C)cccc2n1.c14cccc8c1.C8S6(=O)=O.CO4.N56.C57 |
O=C(NCCc1ccccc1)c1csc(Nc2ncccn2)n1 | 776871 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | c18ccccc1.c17csc5n1.c16ncccn1.O=C37.C4C8.N34.N56 |
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