SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)C(=O)NCC1CCCN(C(=O)c2ccc(F)c(F)c2)C1 | 933388 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S] | c16ccc(F)c(F)c1.C17CCCN4C1.CC(C)C3=O.C46=O.N35.C57 |
NC(=O)C1CCN(C(=O)NCCc2cccs2)CC1 | 377413 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S] | C16CCN3CC1.c17cccs1.NC6=O.C34=O.C5C7.N45 |
Cc1cccc(CNCc2cccnc2Oc2ccccc2C)n1 | 1615077 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | Cc1cccc7n1.c18cccnc13.c14ccccc1C.C57.N56.C68.O34 |
COc1ccc(S(=O)(=O)c2cnc(N)nc2)c(OC)c1 | 975834 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c13ccc(S(=O)(=O)c2cnc(N)nc2)c4c1.CO3.O4C |
COc1ccccc1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 | 173722 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.c13ccccc16.CO3.C46.N45 |
CCCn1cc(NCc2nc(-c3ccccc3)cs2)cn1 | 1382707 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=N][Ring2][Ring1][C] | n16cc5cn1.c17nc8cs1.c18ccccc1.CCC6.N45.C47 |
Cc1ccc2cccc(OCCn3cc(C4CCOC4)nn3)c2n1 | 1413498 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc6c2n1.n17cc8nn1.C18CCOC1.C5C7.O56 |
CCOC(=O)C1=C(N)OC(C)=C(C(N)=O)C1c1ccc(C)o1 | 819686 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | C2(=O)C1=C(N)OC(C)=C(C(N)=O)C14.c14ccc(C)o1.CC3.O23 |
CCC(CC)C(=O)Nc1nnc(-c2csc(C)n2)o1 | 775348 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][O][Ring1][O] | CCC(CC)C3=O.c14nnc5o1.c15csc(C)n1.N34 |
O=C(Cn1nnc2ccccc21)NC1(c2ccc(Cl)cc2)CCC1 | 227634 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | n15nnc2ccccc21.c16ccc(Cl)cc1.C146CCC1.O=C3C5.N34 |
CCN(CC)c1cc2c(cc1NC(=O)C1CC1)n(C)c(=O)c(=O)n2C | 858141 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][P][C] | c16cc2c(cc17)n(C)c(=O)c(=O)n2C.N456.C38=O.C18CC1.CC4.C5C.N37 |
Cc1ncc(CNC(=O)c2cc(Br)cnc2N)s1 | 722150 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][S][Ring1][P] | c15cc(Br)cnc1N.Cc1ncc6s1.C35=O.C46.N34 |
CCOCC1CCCN(c2cncc(Br)c2)C1 | 1187220 | [C][C][O][C][C][C][C][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=N] | C16CCCN5C1.c15cncc(Br)c1.CC3.O34.C46 |
Cc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)s1 | 395697 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][S][Ring2][Ring1][=Branch1] | c15c(C)nn7c1C.Cc1ccc6s1.c18ccccc1.C46=O.N45.C78 |
Cc1nnc(N2CC3COCC3(C(=O)NCC3CC3)C2)s1 | 1514305 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][#C][S][Ring2][Ring1][Ring2] | N16CC2COCC27C1.Cc1nnc6s1.C47=O.C18CC1.N45.C58 |
C=CCNC(=O)CC(C#N)c1ccc(Cl)c(Cl)c1 | 1126024 | [C][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.C2(=O)CC4C#N.C=CC3.N23 |
CCCCNC(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1 | 666527 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][N] | c16ccc7c(Cl)c1.CCCC5.C23=O.C47=O.N4(C)C.N25.N36 |
CCC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC)cc1 | 1931519 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][C] | c16ccc(S4(=O)=O)cc1.N14CCCC15.CCC6C.C35=O.N3C |
CS(=O)(=O)c1ccccc1C(=O)N1CCCC1 | 939763 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CS(=O)(=O)c1ccccc13.N12CCCC1.C23=O |
CCCN(C)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1C | 1675062 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C] | c17ccc8cc1C.N15CCC(C)CC1.CCC6.N36C.C34=O.C58=O.N47 |
CCCOc1cc2c(cc1OC)CCNC2c1cncnc1 | 1527532 | [C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring1][#Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1] | c14cc2c(cc15)CCNC2c1cncnc1.CCC3.O34.O5C |
CC(C)C(=O)Nc1ccc(SCc2cccnc2)cc1 | 1786596 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc7cc1.c16cccnc1.CC(C)C3=O.N35.S47.C46 |
CC(NC(=O)COc1ccc(S(C)(=O)=O)cc1)c1cccs1 | 1894069 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(S(C)(=O)=O)cc1.c16cccs1.C2(=O)C3.CC56.N25.O34 |
CN1CCN2c3ccccc3CC(C#N)(C#N)C2C1 | 1664169 | [C][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][=C][C][Ring2][Ring1][C] | CN1CCN2c3ccccc3CC(C#N)(C#N)C2C1 |
Cc1ccc(C(=O)NCCNC(=O)N2CCCC2)cc1 | 121210 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.N15CCCC1.C38=O.C6C7.C45=O.N36.N47 |
O=C(CN1CCN(C(=O)c2cc3c(s2)CCC3)CC1)NC1CC1 | 462024 | [O][=C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][S][N][C][C][C][Ring1][Ring1] | c18cc2c(s1)CCC2.N16CCN5CC1.O=C4C6.C58=O.C17CC1.N47 |
O=C(Nc1ccc2nc[nH]c2c1)c1ccc2c(c1)OCCCO2 | 522856 | [O][=C][Branch1][#C][N][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c14ccc2nc[nH]c2c1.O=C35.N34 |
Cc1noc(NC(=O)COc2ccccc2C(C)(C)C)n1 | 575116 | [C][C][=N][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c15ccccc17.Cc1noc6n1.C3(=O)C4.C7(C)(C)C.N36.O45 |
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc[nH]c1=O | 1400265 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | c16ccccc14.c17ccc[nH]c1=O.C3C#CC5.NC6=O.C27=O.O34.N25 |
O=C(NCCn1c(C(F)(F)F)nc2ccccc21)c1ccco1 | 863349 | [O][=C][Branch2][Ring1][O][N][C][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | n16c7nc2ccccc21.c15ccco1.C7(F)(F)F.O=C35.C4C6.N34 |
Nc1oc(-c2ccncc2)cc1C(=O)c1cccc(F)c1 | 1111362 | [N][C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Nc1oc5cc13.c14cccc(F)c1.c15ccncc1.C34=O |
COc1ccccc1C(=O)CNC(=O)c1cccc(F)c1 | 1663334 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13ccccc15.c16cccc(F)c1.C5(=O)C4.C26=O.CO3.N24 |
O=C(NC1CCC1)c1c2c(N3CCCC3)ncnc2n2ccccc12 | 1519490 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][N][C][=C][C][=C][C][=Ring2][Ring1][C][Ring1][=Branch1] | c17c2c5ncnc2n2ccccc12.N15CCCC1.C16CCC1.O=C47.N46 |
CNC(=O)COC(=O)c1ccccc1OC(F)F | 111647 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c16ccccc15.C3(=O)C4.O5C(F)F.C26=O.CN3.O24 |
COC(=O)C1(c2ccc(Cl)cc2)CCC(=O)CC1 | 1739132 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=C] | C145CCC(=O)CC1.c15ccc(Cl)cc1.C34=O.CO3 |
Cc1ccc2oc(-c3cc(N)n(CCO)n3)cc2c1 | 578357 | [C][C][=C][C][=C][O][C][Branch1][S][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][N][=Ring1][=Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2oc5cc2c1.c15cc(N)n4n1.C4CO |
CC(NC(=O)CC(C)(C)C)c1ccc(S(N)(=O)=O)s1 | 485335 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2] | c14ccc(S(N)(=O)=O)s1.C2(=O)CC(C)(C)C.CC34.N23 |
CN(C)c1ccccc1C#CCNC(=O)c1cn(C)nn1 | 1523018 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] | c14ccccc1C#CC3.c15cn(C)nn1.CN4C.C25=O.N23 |
Cc1n[nH]c(C2CN(C(C)C(=O)N(C)Cc3ccco3)CCO2)n1 | 1210904 | [C][C][=N][NH1][C][Branch2][Ring1][P][C][C][N][Branch2][Ring1][Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C18CN5CCO1.Cc1n[nH]c8n1.C5(C)C4=O.c17ccco1.N46C.C67 |
O=C(CCCn1ccc2cc(Cl)ccc21)NCC(F)(F)F | 1342837 | [O][=C][Branch2][Ring1][Ring2][C][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | n15ccc2cc(Cl)ccc21.O=C3CCC5.C4C(F)(F)F.N34 |
CC(C)CNC(=O)c1cn(C)cc2c(=O)n(-c3ccccc3)nc1-2 | 197743 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][N] | c16cn(C)cc2c(=O)n7nc1-2.c17ccccc1.CC(C)C5.C46=O.N45 |
CCc1nc(C)ncc1C(=O)Nc1cc2sc(C)nc2cc1OC | 1456645 | [C][C][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C] | c15cc2sc(C)nc2cc14.c17nc(C)ncc16.C36=O.CC7.N35.O4C |
O=C(CCn1ccccc1=O)N1CC=C(c2ccccc2Cl)CC1 | 1420596 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CC=C(c2ccccc2Cl)CC1.n14ccccc1=O.O=C3CC4 |
NC(=O)c1cc(Cl)ccc1NC(=O)C1CC1c1cccc(F)c1 | 906887 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cc(Cl)ccc13.c16cccc(F)c1.C14CC16.NC5=O.C24=O.N23 |
COc1ccc(-c2ccc(C#N)c(=O)n2C)cc1OC | 1646732 | [C][O][C][=C][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring1][S][O][C] | c15ccc(C#N)c(=O)n1C.c13ccc5cc14.CO3.O4C |
C#Cc1cccc(N(CC)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1 | 1889551 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][S][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | C#Cc1cccc8c1.C19CCN5C1.C6(C)(C)C.N478.C49=O.C35=O.C7C.O36 |
CCc1ccc(C(C)(C)C(=O)NCc2csc(=O)[nH]2)cc1 | 1333460 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.C7(C)(C)C3=O.c15csc(=O)[nH]1.CC6.N34.C45 |
Cc1cc2c(SC(C)C(=O)N3CCC(C)CC3)ncnc2s1 | 1383637 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cc2c6ncnc2s1.N14CCC(C)CC1.C5(C)C4=O.S56 |
O=C(Cc1cccc(F)c1)Nc1cccc(Cn2cccnc2=O)c1 | 1229330 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=C][Ring1][=C] | c16cccc(F)c1.c14cccc7c1.n15cccnc1=O.O=C3C6.N34.C57 |
CCc1cc(=O)n(CCNC(=O)Nc2cccs2)cn1 | 1082047 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][C] | c18cc(=O)n7cn1.c16cccs1.C7C5.C34=O.CC8.N35.N46 |
Cc1nccn1CC(O)COc1ccc2ccccc2c1 | 120926 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.Cc1nccn15.C5C(O)C3.O34 |
Cn1ccnc1SCc1ccc(C(=O)N2CCCS2(=O)=O)o1 | 1864494 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][O][Ring1][=C] | N13CCCS1(=O)=O.Cn1ccnc17.c16ccc5o1.C35=O.S47.C46 |
CCc1noc(CC)c1CNC(=O)N1CCCC1c1ccc[nH]1 | 1314600 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c15noc6c17.N13CCCC18.c18ccc[nH]1.C23=O.CC5.C6C.C47.N24 |
CCN(CC)c1ncc(C(=O)N2CCCC(C)C2)c(N)n1 | 1138293 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][S] | c16ncc7c(N)n1.N13CCCC(C)C1.N456.C37=O.CC4.C5C |
CN(CC(=O)NCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12 | 688165 | [C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18c[nH]c2ccccc12.N17CCOCC1.C5C3=O.CN45.C6C7.C48=O.N36 |
O=C(Nc1ccc2c(c1)OCCO2)c1ccnc2ncccc12 | 1170145 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=N][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14ccc2c(c1)OCCO2.c15ccnc2ncccc12.O=C35.N34 |
COc1ccccc1CNC(=O)Cc1cnc(-n2cccc2)s1 | 336371 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][Ring1][#Branch2] | c14ccccc17.c16cnc8s1.n18cccc1.C3(=O)C6.CO4.C57.N35 |
O=C(c1ccc(F)cc1)N1CCN(CCn2cccn2)CC1 | 837142 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | c15ccc(F)cc1.N13CCN4CC1.n16cccn1.O=C35.C4C6 |
Cc1ccc(C)c(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 | 614844 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=C][O][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][=C][Ring2][Ring1][Branch2] | n16cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(C)c5c1.C4(=O)C6.O45 |
Cn1cc(C(=O)Nc2ccc(Oc3nncc4ccccc34)cc2)cn1 | 1540904 | [C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P][C][=N][Ring2][Ring1][=Branch2] | c16nncc2ccccc12.c18ccc7cc1.Cn1cc9cn1.C59=O.N58.O67 |
COc1cc(C)c(C)cc1-c1nc(C)nc(CN)n1 | 1898260 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][C][N][=N][Ring1][=Branch2] | c12cc(C)c(C)cc14.c14nc3nc(C)n1.CO2.C3N |
CNC(=O)Nc1ccc(NCc2ccccn2)cc1 | 487063 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c18ccccn1.C34=O.CN3.N46.N57.C58 |
CCCCn1nc(-c2cc(OC)ccc2OC)cc(N)c1=O | 1246325 | [C][C][C][C][N][N][=C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][C][N][C][Ring1][P][=O] | n15nc6cc(N)c1=O.c16cc3ccc14.CCCC5.O3C.O4C |
Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)CCCCC2 | 1886139 | [N][C][=N][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | Nc1nc2c(cc15)CCCCC2.c14ccc(F)cc1.C35=O.N34 |
CCNc1ncc(C(=O)N(C)Cc2ccsc2)cn1 | 911164 | [C][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=N][Ring1][S] | c16ncc7cn1.c18ccsc1.C37=O.N35C.CC4.N46.C58 |
CC(=O)Nc1cc(C(=O)OCc2ccc3c(c2)OCCO3)ccc1F | 805311 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | c19ccc2c(c1)OCCO2.c17cc8ccc1F.CC5=O.C48=O.N57.O46.C69 |
CN(CCNS(C)(=O)=O)Cc1ccccc1C#N | 1220468 | [C][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ccccc1C#N.S5(C)(=O)=O.CN24.C2C3.N35.C46 |
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(C(N)=O)cc1)CS2 | 1789890 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][S][Ring2][Ring1][Ring2] | Cc1cnc2n(c1=O)C(CC3=O)CS2.c14ccc5cc1.C5(N)=O.N34 |
CCOc1cc(F)ccc1NCc1csc(C)n1 | 486471 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c13cc(F)ccc15.c16csc(C)n1.CC2.O23.N45.C46 |
CC(=O)c1nnc(-c2ccc(C)cc2)n1Nc1ccccc1 | 479572 | [C][C][=Branch1][C][=O][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nnc4n1Nc1ccccc1.c14ccc(C)cc1.CC3=O |
C#CCNC(=O)N1CCN(Cc2sccc2Br)CC1 | 696522 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][C][Ring1][=N] | N14CCN6CC1.c17sccc1Br.C#CC5.C34=O.N35.C67 |
COCCC1(CO)CCCN(C(=O)c2cc(F)cc(F)c2)C1 | 1418066 | [C][O][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | C167CCCN3C1.c15cc(F)cc(F)c1.C4C6.C35=O.CO4.C7O |
Cc1cnn(Cc2cc(C(=O)N3CCOCC3C3CC3)no2)c1 | 1370535 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][S][C][=Ring2][Ring1][=Branch1] | N14CCOCC18.Cc1cnn6c1.c17cc5no1.C45=O.C18CC1.C67 |
NC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1 | 74175 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.c18cccc(Cl)c1.C4(=O)C5.NC7=O.C38=O.N46.O35 |
Cc1noc(C)c1C(=O)NCC1CCN(c2ccc(Cl)cc2)C1 | 808690 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N] | Cc1noc(C)c16.c15ccc(Cl)cc1.C17CCN5C1.C36=O.N34.C47 |
CC(C)c1nc(C2CCN(C(=O)C3CCC3)CC2)no1 | 1175654 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=N][O][Ring1][P] | C17CCN4CC1.c16nc7no1.C15CCC1.CC6C.C45=O |
Cc1nnc(-c2cccc(-c3cc(NCCO)nc4[nH]ccc34)c2)o1 | 1037972 | [C][C][=N][N][=C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Branch1][N][C][C][O][=N][C][NH1][C][=C][C][Ring1][=N][=Ring1][Branch1][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c18cc6nc2[nH]ccc12.c17cccc8c1.Cc1nnc7o1.C5CO.N56 |
CC(OCC(F)(F)F)C(=O)N1CCC(CC(N)=O)CC1 | 686197 | [C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | N12CCC5CC1.CC3C2=O.C4C(F)(F)F.C5C(N)=O.O34 |
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ncccc2C)c1 | 195271 | [C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1cccc7c1.c16ncccc1C.C#CC4.C37=O.N45.N36 |
COc1ccc(CCNC(=O)c2cc3n(n2)CCS3)cc1 | 1173716 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17cc2n(n1)CCS2.c15ccc8cc1.C8C6.C47=O.CO5.N46 |
CC(C#N)CN(C)C(=O)c1cccc(OCC(N)=O)c1 | 689715 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | c16cccc4c1.CC(C#N)C5.C3C(N)=O.N25C.C26=O.O34 |
CCCOC1CCCN(c2ncnc3nc[nH]c23)C1 | 686284 | [C][C][C][O][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] | c16ncnc2nc[nH]c12.C15CCCN6C1.CCC4.O45 |
NC(=O)c1cccc(OCC(=O)OC2CCCCC2)c1 | 1658958 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | c17cccc6c1.C15CCCCC1.C4C3=O.NC7=O.O46.O35 |
O=C(Nc1cccc(N2CCCCC2)c1)C1CCOC1 | 682603 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C][C][C][O][C][Ring1][Branch1] | c14cccc5c1.N15CCCCC1.C16CCOC1.O=C36.N34 |
COc1ccc(CNc2cc3[nH]c(=O)[nH]c3cc2C)cc1 | 550598 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring1] | c16cc2[nH]c(=O)[nH]c2cc1C.c14ccc7cc1.CO4.C57.N56 |
CCOCCOc1ccccc1C(=O)Nc1cnc2[nH]nc(C)c2c1 | 1385842 | [C][C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c18cnc2[nH]nc(C)c2c1.c17ccccc19.C5C6.C39=O.CC4.O45.O67.N38 |
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1cnn(C)c1C | 775139 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | Cc1nc7sc15.c16cnn(C)c1C.c17ncccn1.C35=O.C46C.N34 |
Cc1cc(C)n(-c2ccc(C(=O)OCc3c(C)noc3C)cc2)n1 | 1599077 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n8n1.c18ccc6cc1.c17c(C)noc1C.C46=O.O45.C57 |
O=C(NCc1ccccc1Cn1cccn1)N1CCOCC1 | 392283 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N13CCOCC1.n15cccn1.O=C23.N24.C46.C57 |
CN(C)S(=O)(=O)CC12CCC(c3nc4ccccc4nc31)C2(C)C | 290998 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][P][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][=C][C][Ring1][#C][Branch1][C][C][C] | C126CCC(c3nc4ccccc4nc31)C2(C)C.S5(=O)(=O)C6.CN5C |
COc1cc(-c2nnn(CCCC#N)n2)cc(OC)c1OC | 1610062 | [C][O][C][=C][C][Branch1][#C][C][N][=N][N][Branch1][=Branch1][C][C][C][C][#N][N][=Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c13cc7cc4c15.c17nnn6n1.C6CCC#N.CO3.O4C.O5C |
CCOc1ncccc1C(=O)NC1(C(N)=O)CCCCC1 | 1052904 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2] | c14ncccc17.C156CCCCC1.C27=O.C6(N)=O.CC3.O34.N25 |
O=C(NC1CCN(C(=O)c2ccn3ccsc23)C1)c1cccnc1 | 1171229 | [O][=C][Branch2][Ring1][O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][=Ring1][Branch2][Ring1][Branch1][C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18ccn2ccsc12.C16CCN5C1.c17cccnc1.O=C47.C58=O.N46 |
CNc1nc2ccccc2nc1N1CCC(CO)C1 | 1449117 | [C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c13nc2ccccc2nc14.N14CCC5C1.CN3.C5O |
COc1nc(OC)nc(N2CCN(CC(=O)NC(C)C)CC2)n1 | 1106145 | [C][O][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | c14nc5nc8n1.N18CCN6CC1.C6C3=O.C7(C)C.CO4.O5C.N37 |
Cc1ccoc1C(=O)NCCCNc1nccc(C(F)(F)F)n1 | 998160 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] | c15nccc7n1.Cc1ccoc16.C3CC4.C7(F)(F)F.C26=O.N23.N45 |
COc1ccccc1CC(C)(C)NC(=O)CNS(C)(=O)=O | 954778 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccccc17.C7C4(C)C.C2(=O)C5.S6(C)(=O)=O.CO3.N24.N56 |
Cc1ccsc1-c1nnc(CC(=O)Nc2ccc(Cl)cc2)o1 | 870739 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][S] | c14ccc(Cl)cc1.Cc1ccsc16.c16nnc5o1.C5C3=O.N34 |
COC(=O)c1cncc(N2CC(C)OC(C)C2)n1 | 130707 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][=C] | N14CC(C)OC(C)C1.c15cncc4n1.C35=O.CO3 |
Cc1cc(=O)c(C(=O)N2c3ccccc3N(C)CCC2C)c[nH]1 | 1336477 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][N][C][=C][NH1][Ring2][Ring1][=Branch1] | N14c2ccccc2N(C)CCC1C.Cc1cc(=O)c5c[nH]1.C45=O |
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