SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)N(C)S(=O)(=O)NCc1coc(-c2cccs2)n1 | 864004 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | N3(C)S(=O)(=O)N4.c15coc6n1.c16cccs1.CC3C.C45 |
Cc1[nH]c2ccnn2c(=O)c1CC(=O)NC(C)c1cccc(Cl)c1 | 1683804 | [C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1[nH]c2ccnn2c(=O)c15.c16cccc(Cl)c1.C5C3=O.C46C.N34 |
Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCCCO | 1553213 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][O] | Cc1c5cccc1Cl.n15ccnc16.C4C2=O.C3CCO.S46.N23 |
CCOc1ccc(NC(=O)CC)cc1S(=O)(=O)N1CCCC1 | 1788505 | [C][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c14ccc6cc1S5(=O)=O.N15CCCC1.C2(=O)CC.CC3.O34.N26 |
Cc1cc(N)cc(S(=O)(=O)N(CC2CC2)C(C)C)c1 | 1824040 | [C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1cc(N)cc(S5(=O)=O)c1.N345.C16CC1.C4(C)C.C36 |
CCOCCC(=O)NC(C)(C)c1cccc(F)c1 | 1708814 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.C4CC2=O.C56(C)C.CC3.O34.N25 |
Cc1nc(CCCNC(=O)CCc2c(C)nn(C)c2C)sc1C | 1240165 | [C][C][N][=C][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][S][C][=Ring2][Ring1][Branch1][C] | c16c(C)nn(C)c1C.Cc1nc5sc1C.C3(=O)CC6.C5CC4.N34 |
CCOC(=O)c1ccc(S(=O)(=O)Oc2cccc(OC)c2)cc1 | 285268 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17ccc(S(=O)(=O)O5)cc1.c15cccc6c1.C37=O.CC4.O34.O6C |
CC(=O)c1cc(F)ccc1Oc1ccc(C#N)cc1 | 317559 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14cc(F)ccc12.c13ccc(C#N)cc1.CC4=O.O23 |
O=C(c1ccc(F)cc1)N1CCCC1c1nc2ccccc2[nH]1 | 234986 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14ccc(F)cc1.N13CCCC15.O=C34 |
O=C(Cn1cncn1)Nc1cccc(Br)c1 | 481227 | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.n14cncn1.O=C2C4.N23 |
CC(C)Oc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cn1 | 1683944 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c16ccc9cn1.N14CCC7CC1.c18ccccc1.CC5C.C49=O.O56.O78 |
CS(=O)(=O)NCCC(=O)Nc1ccc(F)c(-n2cccc2)c1 | 954998 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][N] | c16ccc(F)c7c1.C4CC3=O.n17cccc1.CS5(=O)=O.N45.N36 |
N#CCC(=O)NC1CCN(c2nccs2)CC1 | 1526179 | [N][#C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | C15CCN4CC1.N#CCC3=O.c14nccs1.N35 |
Cc1nnc(-c2cccc(C(=O)NCCOC3CCCCC3C)c2)o1 | 1045819 | [C][C][=N][N][=C][Branch2][Ring1][=C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c19cccc8c1.C16CCCCC1C.Cc1nnc9o1.C48=O.C7C5.N47.O56 |
CC(C)C(=O)Nc1nc2c(s1)CN(S(=O)(=O)C(C)C)CC2 | 1520919 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][=N] | c15nc2c(s1)CN4CC2.S4(=O)(=O)C(C)C.CC(C)C3=O.N35 |
CCC(C)C(NC(N)=O)C(=O)N1CCC(CO)CC1 | 496362 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | CCC(C)C4C3=O.N13CCC5CC1.C2(N)=O.N24.C5O |
Cc1cc(C)nc(CN(C)C(=O)c2cnc(-c3cccnc3)nc2)c1 | 1934840 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][=C][Ring2][Ring1][Branch2] | Cc1cc7nc(C)c1.c16cnc8nc1.c18cccnc1.N45C.C46=O.C57 |
Cc1ccc(C)c(-n2ncc(C(=O)NCc3ncn(C)n3)c2C)c1 | 1414499 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c8c1.n18ncc6c1C.c17ncn(C)n1.C46=O.N45.C57 |
CCOCCNC(=O)Nc1cccc(N2CCCCCC2)c1 | 1165103 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N] | c18cccc9c1.N19CCCCCC1.C6C7.C34=O.CC5.O56.N37.N48 |
O=C(c1ccc(Oc2cccc(F)c2)o1)N1CCCC1 | 1509779 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][=N][N][C][C][C][C][Ring1][Branch1] | c15cccc(F)c1.c16ccc4o1.N13CCCC1.O=C36.O45 |
COc1cc(CN2CCOC(C(N)=O)C2)ccc1SC | 926328 | [C][O][C][=C][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][C][=C][Ring1][S][S][C] | c13cc6ccc17.N14CCOC5C1.C5(N)=O.CO3.C46.S7C |
CCc1ccc(NC(=O)Nc2ccn(CCOC)n2)cc1 | 1156555 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch1][C][C][O][C][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc7cc1.c16ccn8n1.C34=O.C8C5.CC9.N37.N46.O5C |
O=C(CSc1nncs1)Nc1cccc(C(F)(F)F)n1 | 988438 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] | c14cccc5n1.c16nncs1.O=C2C3.C5(F)(F)F.S36.N24 |
COc1cc(C)ccc1OCc1ccc(C#N)cc1F | 209680 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] | c15ccc(C#N)cc1F.c13cc(C)ccc14.CO3.O24.C25 |
O=C(NCc1ccc(F)cc1)c1n[nH]c2c1CCCC2 | 140486 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15n[nH]c2c1CCCC2.c16ccc(F)cc1.O=C35.N34.C46 |
Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1Cc1ccco1 | 374536 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5c(C)n17.c14cccc6c1.c18ccco1.C35=O.C6(N)=O.N34.C78 |
COc1ccc(C(=O)CCN2CCOCC2)cc1N | 473590 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][N] | c13ccc5cc1N.N14CCOCC1.C5(=O)CC4.CO3 |
O=C(CCCc1cccs1)Oc1ccc(-n2cnnn2)cc1 | 355941 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.O=C3CCC5.c15cccs1.n16cnnn1.O34 |
Nc1nccnc1C(=O)OCc1ccc(F)cc1Cl | 261821 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.Nc1nccnc14.C24=O.O23.C35 |
CC(c1ccco1)N(C)C(=O)COc1ccc(Cl)cc1 | 1694599 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.c16ccco1.C2(=O)C3.CC56.N25C.O34 |
CC(NC(=O)c1cccnc1N(C)C)c1ccc2c(c1)CCC(=O)N2 | 1643939 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c17ccc2c(c1)CCC(=O)N2.c16cccnc15.CC47.C36=O.N5(C)C.N34 |
CCC(C)NC(=O)c1ccc(NC(=O)N2CCCC2C(N)=O)cc1 | 1555908 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][P] | c19ccc7cc1.N15CCCC18.CCC6C.C39=O.C45=O.C8(N)=O.N36.N47 |
CCOC(CC)C(=O)NCC1Cc2ccccc2O1 | 780402 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C17Cc2ccccc2O1.C5(CC)C3=O.CC4.O45.N36.C67 |
Cc1ccccc1-n1ncc(C(=O)N2CCOCC2C2CC2)c1C | 1737337 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][S][C] | Cc1ccccc15.n15ncc4c1C.N13CCOCC16.C34=O.C16CC1 |
Cc1nnc(NCc2cccc(NC(=O)C3CC3)c2)c(C#N)c1C | 370140 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][=Branch1][C] | Cc1nnc6c(C#N)c1C.c19cccc7c1.C48=O.C18CC1.N56.C59.N47 |
CC1CCC(NC(=O)CN2CCN(S(N)(=O)=O)CC2)CC1 | 573844 | [C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | N14CCN(S(N)(=O)=O)CC1.CC1CCC5CC1.C3(=O)C4.N35 |
CC(C)(C)C(C#N)NC(=O)c1cccc(Oc2ccncc2)c1 | 1282796 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N] | CC(C)(C)C6C#N.c17cccc4c1.c15ccncc1.C37=O.N36.O45 |
CCCC1CN(C(=O)c2cc(OC)ccc2O)CCO1 | 1367232 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][O][Ring1][P] | c15cc4ccc1O.C16CN3CCO1.CCC6.C35=O.O4C |
CCCCCC(=O)NC(C)c1cccc(S(N)(=O)=O)c1 | 521816 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(N)(=O)=O)c1.CCCCCC2=O.C34C.N23 |
O=C(Nc1ccc2c(c1)OCO2)c1nnc2ccccc2n1 | 616932 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15nnc2ccccc2n1.c14ccc2c(c1)OCO2.O=C35.N34 |
CC=Cc1ccc(OC(=O)CCn2ccccc2=O)c(OC)c1 | 1706826 | [C][C][=C][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C=6c1ccc4c5c1.n17ccccc1=O.C3(=O)CC7.CC=6.O34.O5C |
CS(=O)(=O)c1cccc(OC(=O)c2cccc(-c3ccoc3)c2)c1 | 1349256 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1cccc5c1.c16cccc7c1.c17ccoc1.C46=O.O45 |
O=S(=O)(c1ccccc1Cl)N1CCN(c2ccccc2)CC1 | 149772 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | O=S3(=O)c1ccccc1Cl.N13CCN4CC1.c14ccccc1 |
CC(C)NS(=O)(=O)c1ccc(-c2ccno2)s1 | 865950 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][S][Ring1][#Branch2] | S4(=O)(=O)c1ccc5s1.c15ccno1.CC3C.N34 |
COc1ccccc1OC(C)CNC(=O)C(C)n1ccnc1 | 1237471 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1] | c14ccccc15.C2(=O)C7C.n17ccnc1.C3(C)C6.CO4.O35.N26 |
Cc1nn(C)c(C)c1-c1cc(C(=O)NC(C)c2ccncc2)[nH]n1 | 1560950 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][N][=Ring1][S] | Cc1nn(C)c(C)c17.c17cc5[nH]n1.c16ccncc1.C35=O.C46C.N34 |
COc1cccc(C(C#N)CCc2ccncc2)c1 | 552078 | [C][O][C][=C][C][=C][C][Branch1][S][C][Branch1][Ring1][C][#N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c13cccc4c1.C4(C#N)CC5.c15ccncc1.CO3 |
COC(=O)c1sc(NC(=O)C2CCN(C(C)=O)CC2)nc1C | 251617 | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=N][C][=Ring1][P][C] | c17sc6nc1C.C18CCN5CC1.C37=O.C48=O.C5(C)=O.CO3.N46 |
CCOC1CCCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1 | 984879 | [C][C][O][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=C][C][Ring2][Ring1][=Branch1] | c17ccc(=O)n8n1.C16CCCN4C1.c18ccc(F)cc1.C47=O.CC5.O56 |
CCN(c1ccc2sc(C(=O)NC(C)C)cc2c1)S(C)(=O)=O | 1652955 | [C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][S][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Ring1][O][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc2sc8cc2c1.S6(C)(=O)=O.N467.C38=O.C5(C)C.CC4.N35 |
CCOC(=O)c1cc(C)nc(N2CCC(C(N)=O)CC2)c1C#N | 315478 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring1][S][C][#N] | c17cc(C)nc5c1C#N.N15CCC6CC1.C37=O.C6(N)=O.CC4.O34 |
Cc1ccc(C)c(NC(=O)NCc2ccc(S(C)(=O)=O)cc2)c1 | 624467 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c17ccc(S(C)(=O)=O)cc1.Cc1ccc(C)c6c1.C34=O.N36.N45.C57 |
Cc1ccc2nc(C(=O)NCCCc3c(C)n[nH]c3C)cn2c1 | 1408680 | [C][C][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2nc6cn2c1.c17c(C)n[nH]c1C.C5CC7.C46=O.N45 |
CC(CNC(=O)N1CCCC2(C1)OCCO2)c1ccsc1 | 1482705 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1] | N14CCCC2(C1)OCCO2.c16ccsc1.CC6C5.C34=O.N35 |
O=C(c1ccc(NC2CC2)nc1)N(CC1CCCCC1)C1CC1 | 1452807 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c18ccc5nc1.C19CCCCC1.O=C38.C16CC1.N347.C17CC1.N56.C49 |
CNC(=O)C(C)(C)CNC(=O)Cc1cccc(OCC#N)c1 | 1357292 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | C2(=O)C(C)(C)C6.c17cccc5c1.C3(=O)C7.C4C#N.CN2.N36.O45 |
CC(C)COc1cccc(CNC(=O)N2CCC2)c1 | 1575618 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=C] | c16cccc8c1.CC(C)C5.N14CCC1.C34=O.O56.C78.N37 |
CCc1nnc(CNc2ccccc2N(C)c2ccccc2)o1 | 1862319 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c14ccccc15.c17nnc8o1.c16ccccc1.N56C.CC7.C38.N34 |
CCn1nnc2cc(C(=O)NCc3nnc4ccccn34)ccc21 | 1779818 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n18nnc2cc7ccc21.c19nnc2ccccn12.C57=O.CC8.N56.C69 |
CC(C)Cn1c(=O)c(C(=O)NCc2cccnc2)nc2cccnc21 | 874893 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c(=O)c5nc2cccnc21.c17cccnc1.CC(C)C6.C35=O.N34.C47 |
Cc1cc(=O)c(O)c(CN2CCN(c3ccc(F)cc3)CC2)n1C | 1228544 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C] | Cc1cc(=O)c(O)c6n1C.N14CCN5CC1.c15ccc(F)cc1.C46 |
CCN(CC)C(=O)c1ncn(C(=O)N(CC)CC)n1 | 1693486 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][=Ring1][N] | c18ncn(C3=O)n1.N245.C28=O.N367.CC4.C5C.C6C.C7C |
CC(=O)c1ccc(OCc2cccc(C#N)c2)cc1 | 154323 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][S] | c16cccc(C#N)c1.c15ccc4cc1.CC5=O.O34.C36 |
O=C(C1CCCC1)N(Cc1ccsc1)Cc1ccccn1 | 593325 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccccn1.C15CCCC1.c17ccsc1.O=C25.N234.C37.C46 |
CCCOCC(=O)N=c1[nH]nc(-c2ccccn2)[nH]1 | 689637 | [C][C][C][O][C][C][=Branch1][C][=O][N][=C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][Ring1][O] | C4C(=O)N=c1[nH]nc5[nH]1.c15ccccn1.CCC3.O34 |
COCCOc1cccc(NC(=O)c2ccnc(-n3cncn3)c2)c1 | 744523 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cccc8c1.c19ccnc%10c1.n1%10cncn1.C5C6.C49=O.CO5.O67.N48 |
COC(=O)CN(C(=O)c1c(F)cccc1Cl)C(C)C | 575301 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][C] | c16c(F)cccc1Cl.C2(=O)C4.N345.C36=O.C5(C)C.CO2 |
Cc1cc(OCC(=O)Nc2ccc(SC(F)F)cc2)no1 | 297768 | [C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring2] | c16ccc7cc1.Cc1cc5no1.C4C3=O.S7C(F)F.O45.N36 |
Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2)c(C)n1 | 1539088 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc(C)c4c(C)n1.c15ccc(Cl)cc1.C35=O.N34 |
COc1ccc(NC(=O)CSc2nc3ccccc3s2)cn1 | 278780 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c18nc2ccccc2s1.c15ccc7cn1.C4(=O)C6.CO5.N47.S68 |
Cc1cc(C(C)NC(=O)c2c(C)oc(C)c2C)c(C)s1 | 619762 | [C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | c15c(C)oc(C)c1C.Cc1cc6c(C)s1.C46C.C35=O.N34 |
O=C(c1snnc1-c1ccccc1)N1CCOCC1 | 84217 | [O][=C][Branch1][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13snnc14.c14ccccc1.N12CCOCC1.O=C23 |
CN(C(=O)NCc1ccncc1)C1CCCN(c2ccccc2)C1 | 1018677 | [C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C17CCCN6C1.c18ccncc1.c16ccccc1.CN37.C34=O.N45.C58 |
N#Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1 | 109016 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | n16cnc2ccccc21.N#Cc1ccc5cc1.C4(=O)C6.N45 |
O=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)NC1CCCC1 | 1521388 | [O][=C][Branch2][Ring1][O][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][N][C][C][C][C][C][Ring1][Branch1] | n15nc7n6c1=O.c16ccccc1.C14CCCC1.O=C3C5.C17CC1.N34 |
CS(=O)(=O)N1CCCCCC1c1ccc(Cl)cc1 | 865038 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N12CCCCCC13.c13ccc(Cl)cc1.CS2(=O)=O |
Cc1cn(CC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1C#N | 1220694 | [C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C][#N] | Cc1cn7cc1C#N.c15cccc6c1.C7C3=O.C46=O.N4(C)C.N35 |
CCC(CC)C(=O)N(C)CC(=O)Nc1ccccc1SC | 961569 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | CCC(CC)C2=O.c15ccccc16.C4C3=O.N24C.N35.S6C |
CCOC(=O)c1nc(-c2cn(Cc3ccccc3)nn2)no1 | 1726751 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][=N][O][Ring1][P] | c16nc9no1.c19cn7nn1.c18ccccc1.C46=O.CC5.O45.C78 |
Cc1ccc(C(=O)Nc2c(C)ccc(N)c2C)s1 | 307148 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][C][S][Ring1][P] | c14c(C)ccc(N)c1C.Cc1ccc5s1.C35=O.N34 |
Nc1ccc(F)c(NC(=O)COc2ccc(F)cc2F)c1 | 354192 | [N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | Nc1ccc(F)c6c1.c15ccc(F)cc1F.C3(=O)C4.N36.O45 |
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC(C)C)cc1C | 290659 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C] | c14ccc(S7(=O)=O)cc1C.C5C2=O.N57C.C6(C)C.CC3.O34.N26 |
CCc1ccc(CNC(=O)Cn2nnnc2CC)s1 | 689277 | [C][C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][C][S][Ring1][P] | c16ccc7s1.n15nnnc18.C3(=O)C5.CC6.C47.N34.C8C |
Cn1c(SCCOc2cccc(C#N)c2)nc2sccc2c1=O | 739292 | [C][N][C][Branch1][P][S][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1c6nc2sccc2c1=O.c14cccc(C#N)c1.C5C3.S56.O34 |
CCCCc1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1 | 365170 | [C][C][C][C][C][=N][N][=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][S][Ring2][Ring1][Ring1] | n16c(=O)oc2ccccc21.c17nnc5s1.CCCC7.C4(=O)C6.N45 |
Cc1nc(=O)c2ccccc2n1-c1ccc(N)c(F)c1 | 1248999 | [C][C][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2] | Cc1nc(=O)c2ccccc2n13.c13ccc(N)c(F)c1 |
O=C(CNc1ccccc1)N(CCO)CC(F)(F)F | 494917 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc1.C5C(F)(F)F.O=C2C3.N245.C4CO.N36 |
Cc1noc(COC(=O)CC23CC4CC(CC(O)(C4)C2)C3)n1 | 1832152 | [C][C][=N][O][C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][=N][Ring2][Ring1][Branch1] | C128CC3CC(C1)CC(O)(C3)C2.Cc1noc7n1.C5(=O)C8.C67.O56 |
CC(=O)c1cc(C#N)c(SCc2c(C)noc2C)nc1C | 1611146 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=C][S][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=C][Ring1][P][C] | c14cc(C#N)c6nc1C.c15c(C)noc1C.CC4=O.S36.C35 |
CC1CC1C(=O)Nc1ccc(Br)cc1F | 273558 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c13ccc(Br)cc1F.CC1CC14.C24=O.N23 |
CC(=O)Nc1ccccc1OCC(=O)N1CC(C)CC(C)C1 | 1791046 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CC(C)CC(C)C1.c16ccccc15.C4C3=O.CC2=O.N26.O45 |
COC(=O)c1ccc(CN2CCn3c(nn(C)c3=O)C2)cc1 | 1395805 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][=C][Ring2][Ring1][C] | N15CCn2c(nn(C)c2=O)C1.c16ccc7cc1.C46=O.CO4.C57 |
CC(C)c1csc(-c2ccc(CNC(=O)c3ccccn3)cc2)n1 | 1573451 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c19ccc8cc1.c17csc9n1.c16ccccn1.CC7C.C46=O.C58.N45 |
CCc1nnsc1C(=O)NCc1ccc(C)s1 | 535096 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c15nnsc14.c16ccc(C)s1.C24=O.CC5.N23.C36 |
Cc1c(Cl)cccc1-n1nnc(C(N)=O)c1C | 838803 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][C] | Cc1c3cccc1Cl.n13nnc2c1C.C2(N)=O |
CS(=O)(=O)NCC1CCCN(C(=O)CCc2ccco2)C1 | 532247 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | C17CCCN3C1.C3(=O)CC6.c16ccco1.CS5(=O)=O.N45.C47 |
CNC(=O)c1cc(OC2CC2)cnc1OC(C)C | 1474749 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][N][=C][Ring1][#Branch2][O][C][Branch1][C][C][C] | c18cc7cnc15.C38=O.C16CC1.C4(C)C.CN3.O67.O45 |
CCCNC(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 | 1043146 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c17ccc(S6(=O)=O)cc1.C5C(F)(F)F.CCC4.C23=O.N24.N37.N56 |
Cc1n[nH]c(C)c1CCC(=O)N1CCC(OCc2ccccc2)CC1 | 1036792 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1n[nH]c(C)c16.N13CCC5CC1.c17ccccc1.C6CC3=O.O45.C47 |
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