SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1nc(C)cc1C(=O)Nc1cccc2ccccc12 | 1789464 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.n16nc(C)cc15.C35=O.CC6.N34 |
COc1ccccc1CNC(=O)C1CSc2ncc(C)c(=O)n2C1 | 1283621 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][N] | C16CSc2ncc(C)c(=O)n2C1.c14ccccc17.C36=O.CO4.C57.N35 |
O=C(NCC(F)(F)F)Nc1ccc(OCC2CCOCC2)cc1 | 1135004 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C19CCOCC1.C7C(F)(F)F.O=C34.N37.N48.O56.C59 |
COC(=O)N1CCC(CNS(=O)(=O)c2ccccc2)CC1 | 1649770 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | S6(=O)(=O)c1ccccc1.N14CCC7CC1.C34=O.CO3.C57.N56 |
Cc1cccc(CNc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)c1 | 765682 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][Branch2] | N14CC(C)OC(C)C1.Cc1cccc8c1.c16ccc7cc1.C47=O.C58.N56 |
Cn1cc(S(=O)(=O)NCc2ccco2)c(=O)n(C)c1=O | 1594440 | [C][N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | Cn1cc(S4(=O)=O)c(=O)n(C)c1=O.c15ccco1.N34.C35 |
CNC(=O)Cn1ccc2ccc(NC(=O)N(C)CCC#N)cc21 | 1285205 | [C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][#C][Ring2][Ring1][C] | n18ccc2ccc7cc21.C3(=O)C8.C6CC#N.C45=O.N56C.CN3.N47 |
O=C(Nc1cccc2cn[nH]c12)c1ccccc1C(F)(F)F | 390775 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14cccc2cn[nH]c12.c15ccccc16.C6(F)(F)F.O=C35.N34 |
Cc1ccc(Cn2cnc(C#N)c2C#N)cc1Cl | 1641452 | [C][C][=C][C][=C][Branch1][#C][C][N][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][#N][C][=C][Ring1][S][Cl] | n13cnc(C#N)c1C#N.Cc1ccc4cc1Cl.C34 |
Cc1nnc2n1CC(NC(=O)c1cnc3ccccc3n1)CC2 | 1553875 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | Cc1nnc2n1CC5CC2.c16cnc2ccccc2n1.C46=O.N45 |
CC(NS(C)(=O)=O)C(=O)Nc1ccc(-c2csnn2)cc1 | 1064892 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.CC4C3=O.c17csnn1.S5(C)(=O)=O.N45.N36 |
O=C(Nc1cc(F)cc(F)c1)C1CC(=O)N(c2ccccc2)C1 | 1779487 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14cc(F)cc(F)c1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
CNC(=O)C(C)NC(=O)NC(C)c1cccc(F)c1 | 668768 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.C2(=O)C5C.C34=O.C67C.CN2.N35.N46 |
Cc1ccsc1C(=O)NCCOc1ccc2c(c1)CCC(=O)N2 | 1223817 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)CCC(=O)N2.Cc1ccsc17.C37=O.C6C4.N36.O45 |
CC(C)CN(C(=O)c1cc(F)c(F)c(F)c1)C(C)C | 850081 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][C][C][C] | c15cc(F)c(F)c(F)c1.CC(C)C3.N234.C25=O.C4(C)C |
Cc1nc2ccccc2c(=O)n1-c1ccc(NC(=O)c2ccoc2)cc1 | 448786 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][=C] | Cc1nc2ccccc2c(=O)n16.c16ccc4cc1.c15ccoc1.C35=O.N34 |
COCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1 | 831841 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cn7nc18.c17ccccc1.c18ccncc1.C4C3=O.CO4.N35.C56 |
O=C(CCN1CCOC1=O)NC12CC3CC(CC(C3)C1)C2 | 1668161 | [O][=C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CC3CC(CC(C3)C1)C2.N16CCOC1=O.O=C4CC6.N45 |
CCN(CC)S(=O)(=O)Nc1ccc(N)cc1C#N | 482006 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N] | c14ccc(N)cc1C#N.N23S(=O)(=O)N4.CC2.C3C |
COC(=O)c1c(C)[nH]c(C(=O)Nc2sccc2C#N)c1C | 164462 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=C][Ring1][S][C] | c17c(C)[nH]c6c1C.c15sccc1C#N.C37=O.C46=O.CO3.N45 |
O=C(Nc1ccncc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1 | 1935911 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCCN5CC1.c17ccc(F)cc1.c16ccncc1.O=C34.C57=O.N36 |
Nc1ccccc1NC(=O)CCCOCC1CCCO1 | 304950 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | Nc1ccccc15.C2(=O)CCC3.C16CCCO1.N25.O34.C46 |
COc1ccc(-c2nc(C(C)=O)c(C)o2)c(OC)c1 | 552951 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][O][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13ccc6c4c1.c16nc5c(C)o1.C5(C)=O.CO3.O4C |
Cn1ccnc1Cn1c(C(C)(C)C)nc2cccc(F)c21 | 1102884 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][=C] | n13c5nc2cccc(F)c21.Cn1ccnc14.C5(C)(C)C.C34 |
CCC(CC)CNC(=O)NCCc1c[nH]c2ccc(F)cc12 | 1206763 | [C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2ccc(F)cc12.CCC(C5)CC.C34=O.C6C7.N35.N46 |
CC1=CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)CC1 | 1924383 | [C][C][=C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)N(C)C(=O)C(C)O2.CC1=CCN4CC1.C45=O.N56 |
CC1CN(CCCNC(=O)NC(C)C(C)C)CC(C)O1 | 636125 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.C6(C)C(C)C.C4CC5.C23=O.N25.N36 |
COc1cccc(C(C#N)NCCCO)c1OC | 325125 | [C][O][C][=C][C][=C][C][Branch1][O][C][Branch1][Ring1][C][#N][N][C][C][C][O][=C][Ring1][=C][O][C] | c12cccc6c13.C46C#N.C5CCO.CO2.N45.O3C |
COCCOc1ccccc1NC(=O)N(C)C(C)c1ccco1 | 942997 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc18.c19ccco1.C4C5.C23=O.N37C.C79C.CO4.O56.N28 |
CC(Cc1ccccc1F)NC(=O)c1cc2ccccc2oc1=O | 737202 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c16ccccc1F.CC4C6.C35=O.N34 |
Cc1c(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)cnn1-c1ccncc1 | 1381725 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c6cnn17.c15ccc8cc1.c17ccncc1.c18cc[nH]n1.C46=O.N45 |
CCc1csc(NCc2ccc(S(C)(=O)=O)cc2)n1 | 1677155 | [C][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][P] | c16ccc(S(C)(=O)=O)cc1.c15csc4n1.CC5.N34.C36 |
COc1ccc(CC(=O)OCc2ccc(C#N)cc2)cc1 | 133107 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc(C#N)cc1.c15ccc6cc1.C6C3=O.CO5.O34.C47 |
CCOC(=O)CCC(C)NC(=O)c1nccnc1N | 1373854 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | C2(=O)CCC5C.c16nccnc1N.C36=O.CC4.O24.N35 |
CC(C)C(NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21 | 76732 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.CC(C)C5C4=O.c16ccccc1.C36=O.N35 |
CNC(=O)c1nc(C(=O)NCc2ccc(OC)cc2)cs1 | 870024 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][S][Ring1][P] | c19ccc5cc1.c17nc8cs1.C37=O.C48=O.CN3.N46.C69.O5C |
CC1CC1C(=O)Nc1ccccc1NCCc1ccccn1 | 1543306 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc15.c17ccccn1.CC1CC16.C26=O.C3C7.N24.N35 |
COCC(=O)NCc1cccnc1Oc1ccccc1C | 226375 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17cccnc14.c15ccccc1C.C3C2=O.CO3.N26.C67.O45 |
COC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12 | 1476382 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c14cn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12.C3(=O)C4.CO3 |
O=c1ccn(CCCS(=O)(=O)c2ccc(F)cc2)c2ccccc12 | 1457102 | [O][=C][C][=C][N][Branch2][Ring1][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | C3CCS(=O)(=O)c1ccc(F)cc1.O=c1ccn3c2ccccc12 |
O=C(NCC(=O)N1CCCC1)Nc1nnc(C(F)(F)F)s1 | 1105946 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | c16nnc7s1.N14CCCC1.C5C4=O.C7(F)(F)F.O=C23.N25.N36 |
CC1Cc2ccccc2N1CCc1cccc(N)c1 | 326064 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | CC1Cc2ccccc2N13.c14cccc(N)c1.C3C4 |
COC(=O)c1ccc(OCC(=O)NC2CCCCC2)c(OC)c1 | 81193 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c19ccc6c7c1.C18CCCCC1.C5C4=O.C39=O.CO3.O56.N48.O7C |
CCc1nc2n(n1)CCCC2NC(=O)C(C)c1cccc(C)c1 | 1304053 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14nc2n(n1)CCCC2N3.c15cccc(C)c1.C3(=O)C5C.CC4 |
O=C(NCCCN1CCCCCC1=O)C1CC=CC1 | 1165486 | [O][=C][Branch1][#C][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][C][C][=C][C][Ring1][Branch1] | N15CCCCCC1=O.C14CC=CC1.C3CC5.O=C24.N23 |
CCc1ccc(S(=O)(=O)Oc2ccc(-n3cnnn3)cc2)cc1 | 430916 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc(S(=O)(=O)O4)cc1.c14ccc6cc1.n16cnnn1.CC5 |
C=CCNS(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 | 91258 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | S5(=O)(=O)c1ccc6cc1.c17cccs1.C=CC4.C37=O.N45.N36 |
COC(=O)C(C)(C)NC(=O)C1CC1c1ccc(OC(F)(F)F)cc1 | 1579950 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c17ccc4cc1.C2(=O)C5(C)C.O4C(F)(F)F.C16CC17.C36=O.CO2.N35 |
Cc1nn(C)c(C)c1CNc1cccc2cccnc12 | 323551 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.Cc1nn(C)c(C)c15.C35.N34 |
Cc1ccc(-c2csc(NC(=O)COc3cc(C)on3)n2)c(C)c1 | 1608182 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c(C)c1.c18csc7n1.c16cc(C)on1.C4(=O)C5.N47.O56 |
Nc1ccc(Br)c(C(=O)OCCCCCO)c1 | 724084 | [N][C][=C][C][=C][Branch1][C][Br][C][Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][C][O][=C][Ring1][S] | Nc1ccc(Br)c4c1.C3CCCCO.C24=O.O23 |
O=C(COc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1 | 324828 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15ccccc1Cl.N13CCN6CC1.c17ccccc1.O=C3C4.O45.C67 |
CC(CNC(=O)CN1C(=O)CSc2ccccc21)c1cccs1 | 1891683 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)CN1C(=O)CSc2ccccc21.c15cccs1.CC5C4.N34 |
COCc1cc(=O)c(O)c(C(CC(=O)OC)c2cnn(C)c2)o1 | 1501709 | [C][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][Branch1][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c15cc(=O)c(O)c6o1.C67CC3=O.c17cnn(C)c1.CO4.C45.O3C |
COc1cc(CO)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 | 265912 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc7ccc15.c16ccc(F)c(Cl)c1.C3C2=O.CO4.C7O.O35.N26 |
Cc1ccc(N2CC(C(=O)N(C)c3nccs3)CCC2=O)cc1C | 1348749 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.N17CC6CCC1=O.c15nccs1.C46=O.N45C |
Cc1cccc(NC(=O)c2cc3n(n2)CCCO3)c1C | 1394475 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][C][C] | c16cc2n(n1)CCCO2.Cc1cccc5c1C.C46=O.N45 |
Cc1cc(S(=O)(=O)N2CCCCC2CCO)ccc1F | 313746 | [C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc(S3(=O)=O)ccc1F.N13CCCCC14.C4CO |
CCc1nc2n(n1)CCCC2NC(=O)c1cnc2c(c1)c(C)nn2C | 1304114 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c15nc2n(n1)CCCC2N3.c14cnc2c(c1)c(C)nn2C.C34=O.CC5 |
Cc1ccc(-c2ccsc2C(=O)NCC(N)=O)cc1 | 968648 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c16ccsc15.C4C(N)=O.C35=O.N34 |
Cc1cccc2c1OC(C)(C)C(N1CCC(=O)CC1)C2O | 837752 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][N][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][#C][O] | Cc1cccc2c1OC(C)(C)C3C2O.N13CCC(=O)CC1 |
Cc1sc(=O)n(CC(=O)N(C)c2ccccc2)c1C | 1842957 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][P][C] | Cc1sc(=O)n5c1C.c14ccccc1.C5C3=O.N34C |
CCS(=O)(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1 | 750322 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring1][P] | CCS(=O)(=O)c1ccc4cc1.c15ccc(=O)n(C)n1.C35=O.N34 |
Cc1cc(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)on1 | 1826460 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][O][N][=Ring2][Ring1][Branch2] | c16cc9ccc1C.Cc1cc8on1.c17ccccc1.C48=O.C59=O.N46.N57 |
COC(=O)NCc1ccc(NC(=O)C(C)c2ccsc2)cc1 | 1183228 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S] | c18ccc7cc1.C5(=O)C9C.c19ccsc1.C34=O.CO3.N46.C68.N57 |
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cc(C)on2)cc1 | 1636674 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16cc(C)on1.C4(C)C3=O.N45.N36 |
COc1ccc(OC)c2sc(NC(=O)c3cc(C)on3)nc12 | 188517 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=Ring1][=C] | c15ccc6c2sc7nc12.c18cc(C)on1.C48=O.CO5.O6C.N47 |
CC(=O)NCCNC(=O)CSc1nc2ccccc2o1 | 1782667 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18nc2ccccc2o1.C4(=O)C7.CC3=O.C5C6.N35.N46.S78 |
Cc1ccsc1C(=O)N1CCN(S(C)(=O)=O)CC1 | 1628548 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | N12CCN3CC1.Cc1ccsc14.S3(C)(=O)=O.C24=O |
CCCCC(=O)Nc1ccc(C(=O)Nc2nc(C)cs2)cc1 | 64671 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc7cc1.CCCCC3=O.c15nc(C)cs1.C47=O.N36.N45 |
CCCNC(=O)CSc1nncn1-c1cccc(Cl)c1 | 480985 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16nncn15.C2(=O)C4.CCC3.N23.S46 |
Cn1c(CNC(=O)C2CCOc3ccccc32)nc2ccccc21 | 1194015 | [C][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | C4(=O)C1CCOc2ccccc21.Cn1c6nc2ccccc21.C56.N45 |
CCC(C)C(=O)CSc1nnc(NC2CC2)s1 | 1909264 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][Ring1][=Branch2] | CCC(C)C(=O)C3.c16nnc4s1.C15CC1.S36.N45 |
CN(Cc1ccccc1N1CCCC1)C(=O)c1cccn1C | 1044922 | [C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] | c16ccccc14.c15cccn1C.N14CCCC1.CN23.C25=O.C36 |
O=C(Nc1ccc(CN2CCOC2=O)cc1)c1ccccc1Cl | 763596 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccc7cc1.c15ccccc1Cl.N16CCOC1=O.O=C35.N34.C67 |
Cc1noc(C2CCN(C(=O)CC(C3CC3)C3CC3)CC2)n1 | 1925126 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C17CCN4CC1.Cc1noc7n1.C4(=O)CC56.C15CC1.C16CC1 |
O=C(CN1C(=O)COc2ccccc21)NCCc1ccsc1 | 531027 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1] | O=C3CN1C(=O)COc2ccccc21.c15ccsc1.C4C5.N34 |
CCNC(=O)CCCC(=O)c1ccc2c(c1)CCC2 | 704910 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.C3(=O)CCCC5=O.CC4.N34 |
CC(C)c1nnc(SCC(=O)Nc2ccc(O)cc2)n1N | 118792 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring1][P][N] | c16nnc7n1N.c15ccc(O)cc1.C4C3=O.CC6C.S47.N35 |
CSc1cccc(NC(=O)N(C)Cc2csc(C)n2)c1 | 1660968 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18cccc6c1.c17csc(C)n1.C34=O.N45C.CS8.N36.C57 |
Cc1ccccc1N(CC(=O)N1CCCCC1)Cc1nc(C)c(C)o1 | 930136 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1] | Cc1ccccc15.c16nc(C)c(C)o1.N12CCCCC1.C3C2=O.N345.C46 |
Cc1cc(C)n2nc(C)c(C(=O)Nc3nncs3)c2n1 | 1120639 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n2nc(C)c6c2n1.c15nncs1.C46=O.N45 |
Cc1ccc(C)c(OCC(=O)Nc2cccc(C#N)c2)c1 | 36385 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16cccc(C#N)c1.C4C3=O.O45.N36 |
COCCOc1ccc(NC(=O)N(C)Cc2ccoc2C)c(C)c1 | 773571 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17ccc9c(C)c1.c1%10ccoc1C.C5C6.C34=O.N48C.CO5.O67.N39.C8%10 |
CC1CC2CN(C(=O)Cc3ccsc3)CC2O1 | 1490832 | [C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][O][Ring1][S] | CC1CC2CN4CC2O1.c15ccsc1.C4(=O)C5 |
Cc1nc(C)c(C(=O)N2CCCCC2CO)s1 | 460301 | [C][C][=N][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][S][Ring1][S] | Cc1nc(C)c4s1.N13CCCCC15.C34=O.C5O |
NC(=O)Cn1cc(NC(=O)N2CC3CCC2C3)cn1 | 666197 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=N][Ring1][#C] | N15CC2CCC1C2.n17cc6cn1.NC(=O)C7.C45=O.N46 |
CCc1cc(C(=O)NC(C)c2ccc(S(=O)(=O)NC)cc2)[nH]n1 | 1756764 | [C][C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][NH1][N][=Ring2][Ring1][Branch1] | c18ccc(S5(=O)=O)cc1.c17cc6[nH]n1.C36=O.C48C.CC7.N34.N5C |
CC(=O)NC1(c2ccccc2)CCN(c2cc(C)nc(N)n2)CC1 | 309719 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | C146CCN5CC1.c15cc(C)nc(N)n1.c16ccccc1.CC3=O.N34 |
CCOc1cc2c(cc1NCC(=O)NC(C)(C#N)C(C)C)OC(C)C2 | 1048170 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][O][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | c15cc2c(cc18)OC(C)C2.C7(C)(C#N)C(C)C.C6C3=O.CC4.O45.N68.N37 |
COc1ccc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cn1 | 575797 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c15ccc9cn1.c17cc%10n8n1.C8(C)(C)C.C47=O.C1%10CC1.CO5.C69.N46 |
Cc1cc(C)n2c(C(=O)N3C4CCC3CN(C)C(=O)C4)nnc2n1 | 1861131 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2c6nnc2n1.N15C2CCC1CN(C)C(=O)C2.C56=O |
CC1CCCN(C(=O)c2ccc(CN3CCN(C)C(=O)C3=O)cc2)C1 | 1680769 | [C][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][=O][C][=C][Ring1][S][C][Ring2][Ring1][Branch2] | N16CCN(C)C(=O)C1=O.CC1CCCN4C1.c15ccc7cc1.C45=O.C67 |
CN(Cc1cccs1)C(=O)CNc1cc(F)cc(F)c1 | 1192528 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.c16cccs1.C2(=O)C4.CN23.C36.N45 |
CCC(C)NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C | 468822 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccccc1Cl.CCC4C.C36=O.N24.N35 |
CN(C)C(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)N(C)C)c1 | 113889 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C] | c18cccc9c1.C68(C)C.C79(C)C.CN2C.C23=O.C45=O.N5(C)C.N36.N47 |
O=S(=O)(NCc1ccccc1)N1CCC(n2cnnc2)CC1 | 1008743 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][C][Ring1][O] | O=S(=O)(N3)N1CCC5CC1.c14ccccc1.n15cnnc1.C34 |
CC(=O)Nc1ccc(SCC(=O)NC(C)C2CC2)cc1 | 176041 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c17ccc9cc1.C6C4=O.CC3=O.C58C.C18CC1.N37.S69.N45 |
CCN(CC1CC1)C(=O)Nc1cc(S(=O)(=O)NC)ccc1C | 1157692 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Ring1][O][C] | c17cc(S6(=O)=O)ccc1C.N245.C18CC1.C23=O.CC4.C58.N37.N6C |
COc1cccc(CCC(=O)OCC(=O)N2CCCCCC2)c1 | 1186759 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16cccc7c1.N14CCCCCC1.C7CC3=O.C5C4=O.CO6.O35 |
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