SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)CN(Cc1cccnc1C)C1CCCC1 | 1447463 | [C][O][C][=Branch1][C][=O][C][N][Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][Branch1] | c16cccnc1C.C15CCCC1.C2(=O)C3.N345.CO2.C46 |
c1cnc(N2CCOC3C(OCCN4CCOCC4)CCC32)nc1 | 1494003 | [C][=C][N][=C][Branch2][Ring1][N][N][C][C][O][C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] | N18CCOC2C6CCC21.c1cnc8nc1.N17CCOCC1.C5C7.O56 |
O=C(CCCNC(=O)C1CC1)Nc1ccc2c(c1)COC2 | 1421526 | [O][=C][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.O=C3CCC5.C47=O.C17CC1.N45.N36 |
CCc1n[nH]c(SCc2cccc(C(=O)N(C)C)c2)n1 | 1662303 | [C][C][C][=N][NH1][C][Branch2][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][=N][Ring2][Ring1][C] | c17cccc5c1.c16n[nH]c8n1.C35=O.N3(C)C.CC6.S48.C47 |
Cc1cccc(CN2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c1 | 1652305 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.N15CCN4CC1.c16ccc(=O)[nH]c1.C46=O.C57 |
CC(C)NC(=O)Cn1ccc2c(Cl)cccc21 | 424410 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ccc2c(Cl)cccc21.C3(=O)C5.CC4C.N34 |
CCOc1ccc(NC(=O)C(C)n2c(=O)oc3ccccc32)cc1 | 262783 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n18c(=O)oc2ccccc21.c16ccc7cc1.C4(=O)C8C.CC5.O56.N47 |
Cc1noc(C)c1CN(C)C(=O)CCNC(N)=O | 1702069 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O] | Cc1noc(C)c16.C2(=O)CC5.N24C.C3(N)=O.C46.N35 |
COc1ccc(C(=O)OCC(=O)N2CCCCC2)c(OC)c1 | 70112 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc8c7c1.N14CCCCC1.C5C4=O.C38=O.CO6.O35.O7C |
CCCCC(=O)Nc1ccc(NC(=O)c2cnccn2)cn1 | 99983 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][#C] | c15ccc6cn1.CCCCC3=O.c17cnccn1.C47=O.N35.N46 |
O=C(NCCc1ccccn1)NCc1ccnc(OC2CCCC2)c1 | 634848 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c1%10ccnc5c1.c19ccccn1.C16CCCC1.O=C34.C7C9.N37.N48.C8%10.O56 |
NC(=O)C1CCN(C(=O)Nn2cnc3ccccc32)CC1 | 356562 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][C] | C4(=O)Nn1cnc2ccccc21.C15CCN4CC1.NC5=O |
O=C(Cc1cccc(Cl)c1)N1CCC(O)CC1 | 734643 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c13cccc(Cl)c1.N12CCC(O)CC1.O=C2C3 |
CSc1ccc(C)c(C(=O)N(C)Cc2cccc(C#N)c2)c1 | 1626666 | [C][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c17ccc(C)c5c1.c16cccc(C#N)c1.C35=O.N34C.CS7.C46 |
COc1ccc(C(=O)N2CCOCC2CC(C)C)cc1OC(F)F | 968683 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F] | c14ccc6cc15.N13CCOCC17.C7C(C)C.O5C(F)F.C36=O.CO4 |
NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1 | 484896 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | NS(=O)(=O)c1ccc4cc1.C15CCCCC1.O34.C35 |
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1 | 4672 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC15.c15ccc(O)c4c1.CC3.O23.O4C |
CC(=O)N1CCCc2cc(S(=O)(=O)N3CCOCC3)ccc21 | 275884 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N14CCCc2cc(S5(=O)=O)ccc21.N15CCOCC1.CC4=O |
CC(C)(C)CC(=O)NC1CCN(C(=O)c2ccn3ccsc23)C1 | 1171232 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=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] | c17ccn2ccsc12.CC(C)(C)CC4=O.C16CCN5C1.C57=O.N46 |
O=C(c1ccc2c(c1)CCNC2)N1CCCC(O)(CO)C1 | 1005211 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2] | c14ccc2c(c1)CCNC2.N13CCCC5(O)C1.O=C34.C5O |
Cc1noc(C)c1CC(=O)Nc1cc(S(C)(=O)=O)ccc1F | 390680 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][F] | c13cc(S(C)(=O)=O)ccc1F.Cc1noc(C)c14.C4C2=O.N23 |
Cc1nc(C)c(C(=O)N2CCN(C(C)C)CC2)s1 | 608571 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][S][Ring1][P] | Cc1nc(C)c5s1.N13CCN4CC1.C35=O.C4(C)C |
CCCC(=O)Nc1cccc(NC(=O)CCC2CCCO2)c1 | 1668983 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c15cccc6c1.CCCC3=O.C4(=O)CC7.C17CCCO1.N35.N46 |
CCN1CC(C(=O)N(C)Cc2ccc(Cl)cc2)CC1=O | 617728 | [C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P][=O] | N16CC5CC1=O.c17ccc(Cl)cc1.C35=O.N34C.CC6.C47 |
N#CC1CCCN(S(=O)(=O)c2ccccc2Cl)C1 | 1672121 | [N][#C][C][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S] | S3(=O)(=O)c1ccccc1Cl.N#CC1CCCN3C1 |
Nc1ccccc1CC(=O)NCCc1c[nH]c2ccccc12 | 325748 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.Nc1ccccc15.C5C3=O.C4C6.N34 |
CC(NCc1cnn(-c2ccccc2)n1)c1ccc(C#N)cc1 | 1214610 | [C][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.c15cnn7n1.c17ccccc1.CC36.N34.C45 |
CCCOc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1C | 178439 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][C] | c14ccc(S(=O)(=O)n2nc(C)cc2C)cc1C.CCC3.O34 |
Cc1nnc(-n2nnc(CO)c2-c2ccncc2)s1 | 1678260 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | n14nnc3c15.Cc1nnc4s1.c15ccncc1.C3O |
CNC(=O)c1ccccc1C#CCNS(=O)(=O)C(C)C | 1523458 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c15ccccc1C#CC3.S4(=O)(=O)C(C)C.C25=O.CN2.N34 |
Cc1nccnc1[S+]([O-])CC1CCN(C(=O)OC(C)(C)C)CC1 | 1450011 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | Cc1nccnc1[S+]([O-])C5.C15CCN3CC1.C4(C)(C)C.C23=O.O24 |
COC(=O)c1ccc(OC(=O)c2sc(C)nc2C)cc1 | 199278 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][S] | c17ccc5cc1.c16sc(C)nc1C.C37=O.C46=O.CO3.O45 |
Cc1cc(C(=O)NCC(C)(C)CC(C)O)ccc1S(N)(=O)=O | 1301769 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][O][=C][C][=C][Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc4ccc1S(N)(=O)=O.C3C(C)(C)CC(C)O.C24=O.N23 |
CCc1ccc(NC(=O)C(C)n2nnc(C(C)=O)c2C)cc1 | 838308 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring2] | c17ccc4cc1.n16nnc5c1C.C3(=O)C6C.C5(C)=O.CC7.N34 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(O)c(OC)c1 | 30899 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc(O)c4c1.CC3.O23.O4C |
COc1cccc(C(=O)NCCC(=O)N2CCc3sccc3C2)c1 | 729697 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | N15CCc2sccc2C1.c16cccc8c1.C7CC5=O.C48=O.CO6.N47 |
Cc1cc(NC(=O)c2cn(C)nc2C(C)(C)C)sn1 | 1428095 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][S][N][=Ring2][Ring1][C] | c15cn(C)nc16.Cc1cc4sn1.C6(C)(C)C.C35=O.N34 |
CC1CCN(C(=O)C(C#N)Cc2ccccc2F)CC1 | 791173 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring1] | CC1CCN3CC1.C3(=O)C(C#N)C4.c14ccccc1F |
CCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | 54485 | [C][C][C][C][C][N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.c16ccccc1.CCCCC5.N34.C36 |
Cc1cccc(NC(=O)CCNC(=O)CC(C)(C)C)n1 | 692505 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1cccc5n1.C3(=O)CC(C)(C)C.C2(=O)CC4.N25.N34 |
CC(c1ccc(Cl)cc1Cl)N(C)C(=O)c1csnn1 | 656788 | [C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | c15ccc(Cl)cc1Cl.c14csnn1.CC35.N23C.C24=O |
CN(Cc1n[nH]c(=O)n1-c1cccc(Cl)c1)S(C)(=O)=O | 879578 | [C][N][Branch2][Ring1][#Branch1][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c14n[nH]c(=O)n15.c15cccc(Cl)c1.S3(C)(=O)=O.CN23.C24 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)NC1CCOCC1 | 885112 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][N][C][C][C][O][C][C][Ring1][=Branch1] | c14cc6c[nH]c1=O.C15CCOCC1.C6(F)(F)F.O=C23.N24.N35 |
Cc1cccc(C)c1OCC(=O)N1CCc2[nH]ncc2C1 | 1078363 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2[nH]ncc2C1.Cc1cccc(C)c15.C4C3=O.O45 |
CCC(CCO)NC(=O)NCC1(c2ccccc2)CCCC1 | 1889579 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | CCC5CCO.C178CCCC1.c18ccccc1.C34=O.N35.N46.C67 |
Cc1ccc(N2CCC(CNC(=O)OC(C)(C)C)C2)nn1 | 1450051 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][N][=N][Ring2][Ring1][Ring2] | Cc1ccc7nn1.N17CCC8C1.C5(C)(C)C.C34=O.C68.N46.O35 |
O=C(NCC1CCOC1)NC1CCc2ccccc21 | 646657 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.C16CCOC1.O=C34.N35.C56 |
CC(C)C(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1 | 1903190 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc5cn1C.c16ccccc1.CC(C)C36.C24=O.C5(N)=O.N23 |
CCNC(=O)NCCOC(=O)c1cccc(C)c1Cl | 1537306 | [C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl] | c18cccc(C)c1Cl.C34=O.C7C5.C28=O.CC6.N36.N47.O25 |
O=C(NCCCn1ccnn1)c1ccc2cccc(F)c2n1 | 1406310 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=N][Ring1][O] | c15ccc2cccc(F)c2n1.n16ccnn1.C4CC6.O=C35.N34 |
Cc1nnc(SCN2CCCCC2=O)n1C1CCCC(C)C1 | 1542520 | [C][C][=N][N][=C][Branch1][N][S][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][Ring1][=C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1nnc5n14.N13CCCCC1=O.C14CCCC(C)C1.S5C3 |
CCCCNC(=O)CSc1ncc2ccccn12 | 375791 | [C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16ncc2ccccn12.CCCC4.C3(=O)C5.N34.S56 |
CC1COCCN1C(=O)c1cc(-c2cccs2)nc2ccccc12 | 1882494 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c14cc5nc2ccccc12.CC1COCCN13.c15cccs1.C34=O |
O=C(C1CC2OCCC2N(Cc2ccccn2)C1)N1CCCC1 | 1492327 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | C15CC2OCCC2N4C1.c16ccccn1.N13CCCC1.O=C35.C46 |
COC(=O)NCC(=O)N(C)Cc1cc(Br)ccc1OC | 1658123 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C] | c18cc(Br)ccc15.C6C4=O.C23=O.N47C.CO2.N36.C78.O5C |
O=C(CCn1ccccc1=O)N1CCc2cc(F)ccc2C1 | 1423853 | [O][=C][Branch1][N][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.n14ccccc1=O.O=C3CC4 |
CS(=O)(=O)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1 | 1585653 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring1][=N] | CS(=O)(=O)n1nccc13.c14ccc(F)cc1F.c13ccc4o1 |
COc1ccc2c(c1)[nH]c(=O)n2-c1cccc(F)c1 | 1101280 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13ccc2c(c1)[nH]c(=O)n24.c14cccc(F)c1.CO3 |
Cc1sc(=O)n(CC(=O)NCC2Cc3ccccc3O2)c1C | 755498 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Ring2][Ring1][Ring2][C] | C17Cc2ccccc2O1.Cc1sc(=O)n6c1C.C6C4=O.N45.C57 |
Cn1cc(OCc2ccccc2)c(=O)cc1C(=O)Nc1ccncc1 | 701665 | [C][N][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cn1cc5c(=O)cc17.c18ccccc1.c16ccncc1.C37=O.O45.C48.N36 |
C=CCCCN(C)C(=O)c1cc(C)cc(OC)c1O | 1145069 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O] | c15cc(C)cc3c1O.C=CCCC4.N24C.C25=O.O3C |
COCCCCNc1ccc(F)c(C(=O)N(C)C)c1 | 1341942 | [C][O][C][C][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] | c15ccc(F)c6c1.C3CCC4.C26=O.N2(C)C.CO3.N45 |
CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 | 133350 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cccc(C#N)c1.c15cccc6c1.CC3=O.N35.N46 |
CC(O)CN(CCO)S(=O)(=O)c1ccc(C(C)C)cc1 | 557907 | [C][C][Branch1][C][O][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc5cc1.CC(O)C2.N234.C3CO.C5(C)C |
Cc1cc(C)c(-c2csc(NC(=O)c3cc[nH]n3)n2)cc1C | 640458 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc(C)c7cc1C.c17csc5n1.c16cc[nH]n1.C46=O.N45 |
CCCCN1CC(C(=O)Nc2cccc(Cl)c2C)CC1=O | 170932 | [C][C][C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c14cccc(Cl)c1C.N16CC5CC1=O.CCCC6.C35=O.N34 |
COc1ccc(-c2cc(C(F)F)c3c(C)nn(C)c3n2)cc1 | 60866 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16cc5c2c(C)nn(C)c2n1.c14ccc6cc1.C5(F)F.CO4 |
CCOc1ccc(C(=O)C(C)NCc2ccccn2)cc1N | 973385 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N] | c14ccc7cc1N.c18ccccn1.C7(=O)C5C.CC3.O34.N56.C68 |
CNC(=O)Cn1cc(NCc2cccc(O)c2)cn1 | 494237 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][Ring1][=C] | c17cccc(O)c1.n16cc5cn1.C3(=O)C6.CN3.N45.C47 |
COc1cccc(C(=O)NC(C)c2ccncc2)c1F | 1378979 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P][F] | c14cccc6c1F.c17ccncc1.C36=O.C57C.CO4.N35 |
CCn1nc(C(=O)Nc2nc(C)cs2)ccc1=O | 217165 | [C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n16nc5ccc1=O.c14nc(C)cs1.C35=O.CC6.N34 |
O=C(NCCc1nnc2n1CCCCC2)Nc1ccc2[nH]ccc2c1 | 982347 | [O][=C][Branch2][Ring1][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17nnc2n1CCCCC2.c16ccc2[nH]ccc2c1.O=C34.C5C7.N35.N46 |
CN(C)C(C(=O)N1CCCC1)c1cccc(F)c1 | 1453786 | [C][N][Branch1][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.C34C2=O.N12CCCC1.CN3C |
Cc1cc(Br)ccc1NCc1cnn(C)c1 | 323340 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1cc(Br)ccc13.c14cnn(C)c1.N23.C24 |
COc1ccc(F)cc1NC(=O)NCCCc1nnc2ccccn12 | 1425078 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.c15ccc(F)cc17.C6CC8.C34=O.CO5.N37.N46 |
CCC(Sc1nncs1)C(=O)c1ccc(OC)cc1 | 1193282 | [C][C][C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c14ccc2cc1.CCC3C4=O.c15nncs1.S35.O2C |
CC(C)OCCC(=O)NC1CCCOc2ccccc21 | 933276 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1CCCOc2ccccc21.C5CC3=O.CC4C.O45 |
CCC(CO)NC(=O)NCc1cccc(NC(=O)C2CCCC2)c1 | 779182 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c1%10cccc8c1.CCC6CO.C19CCCC1.C34=O.C59=O.N36.N47.C7%10.N58 |
Cc1nc(CNC(=O)CCn2cccn2)oc1-c1ccc(Cl)cc1 | 1461136 | [C][C][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][O][C][=Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc6oc17.c17ccc(Cl)cc1.C3(=O)CC5.n15cccn1.C46.N34 |
COCc1cccc(CNC(=O)c2ccc(SC)cc2)c1 | 1560576 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c17cccc8c1.c16ccc9cc1.C36=O.CO4.C47.C58.N35.S9C |
CCOc1cc(N)cnc1Nc1ccc(C(N)=O)cc1 | 1136958 | [C][C][O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13cc(N)cnc14.c15ccc6cc1.C6(N)=O.CC2.O23.N45 |
CC1CCc2nc(NC(=O)Cn3ccc(=O)n(C)c3=O)sc2C1 | 532007 | [C][C][C][C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CC1CCc2nc5sc2C1.n16ccc(=O)n(C)c1=O.C4(=O)C6.N45 |
CCCC1CN(C(=O)C2CCN(C(C)=O)C2)CCO1 | 1331070 | [C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2][C][C][O][Ring1][S] | C16CN3CCO1.C15CCN4C1.CCC6.C35=O.C4(C)=O |
COc1ncccc1CNC1Cc2ccccc2C1 | 1815818 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C15Cc2ccccc2C1.c13ncccc16.CO3.C46.N45 |
COc1ccc(Cn2nccc2NC(=O)c2snnc2C)cc1 | 258277 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.n17nccc15.c16snnc1C.C36=O.CO4.C78.N35 |
CCOCCC1(CNC(=O)c2cc(C#N)cn2C)CCC1 | 1480323 | [C][C][O][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][C][C][C][Ring1][S] | c17cc(C#N)cn1C.C189CCC1.C5C8.C37=O.CC4.O45.C69.N36 |
O=C(Nc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2 | 55664 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N] | N14CC2CC(C1)c1cccc(=O)n1C2.c15ccc(Cl)cc1.O=C34.N35 |
O=C(c1ccncc1)c1cnc(C(F)(F)F)nc1 | 1096838 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c13cnc4nc1.c12ccncc1.C4(F)(F)F.O=C23 |
CCCCc1nnc(NC(=O)c2ccc(CNC(C)=O)cc2)s1 | 1803832 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][=C][Ring1][O][S][Ring2][Ring1][Ring1] | c17ccc9cc1.c18nnc6s1.CCCC8.C37=O.C4(C)=O.N36.C59.N45 |
CN(C)C(=O)CN(C)C(=O)c1cc(Cl)c2c(c1)OCCO2 | 1717123 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c16cc(Cl)c2c(c1)OCCO2.C3(=O)C5.CN3C.N45C.C46=O |
CCCc1ccc(NC(=O)C(NC(C)=O)C(C)C)cc1 | 168524 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][C][=C][Ring1][P] | c16ccc5cc1.C2(=O)C4C(C)C.CCC6.C3(C)=O.N25.N34 |
Nc1nc(C(=O)Nc2c(Cl)ccc3scnc23)n[nH]1 | 754322 | [N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][S][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][=N][NH1][Ring2][Ring1][C] | c15c(Cl)ccc2scnc12.Nc1nc6n[nH]1.C46=O.N45 |
CCc1onc(C)c1NC(=O)CCc1cc(Br)cs1 | 1906987 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1] | c14onc(C)c13.c15cc(Br)cs1.C2(=O)CC5.CC4.N23 |
CN(CC(=O)NC(C#N)c1ccsc1)C(=O)OC(C)(C)C | 993059 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccsc1.C6C3=O.C78C#N.C5(C)(C)C.CN46.C24=O.N37.O25 |
Cn1nc(C2CCN(C(=O)c3ccncc3)CC2)c2cccnc21 | 237384 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1nc6c2cccnc21.C16CCN4CC1.c15ccncc1.C45=O |
CC1(C)CC(=O)c2cnc3c(C(=O)N4CCCCC4)cnn3c2C1 | 865099 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][=Ring1][P][C][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2cnc3c6cnn3c2C1.N15CCCCC1.C56=O |
CCOCCN1CCN(C(=O)Nc2cc(N(C)C)ccc2C)CC1 | 1503904 | [C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1] | c18cc9ccc1C.N17CCN3CC1.C6C7.C34=O.N9(C)C.CC5.O56.N48 |
CNC(=O)c1cnc(C=Cc2ccc(C(=O)OC)o2)s1 | 1023065 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][Ring1][=Branch2][S][Ring1][S] | c15cnc(C=7)s1.C=7c1ccc6o1.C45=O.C36=O.CN4.O3C |
O=C(C1CCN(CC(F)(F)F)CC1)N1CCc2cc(F)ccc2C1 | 1424248 | [O][=C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.C15CCN4CC1.C4C(F)(F)F.O=C35 |
O=C(Nc1cnn(CC2CCCO2)c1)NC1(c2cccc(F)c2)CC1 | 1040350 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c19cccc(F)c1.c16cnn7c1.C18CCCO1.C159CC1.O=C34.N36.C78.N45 |
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