SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1c(=NC(=O)c2ccc(CNC(N)=O)cc2)sc2ccccc21 | 412692 | [C][N][C][=Branch2][Ring1][#Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c(=NC5=O)sc2ccccc21.c15ccc6cc1.C3(N)=O.C46.N34 |
CCc1c(C)cc(C(=O)N2CCn3c(C(N)=O)cnc3C2)c(=O)n1C | 886228 | [C][C][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring1][Branch2][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C] | c17c(C)cc6c(=O)n1C.N14CCn2c5cnc2C1.C46=O.C5(N)=O.CC7 |
COc1ccc(C2CC(=O)Nc3[nH]ncc32)cc1O | 274524 | [C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][#Branch2][C][=C][Ring1][S][O] | c14ccc(C2CC(=O)Nc3[nH]ncc32)cc1O.CO4 |
CC1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1 | 1573724 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c15cn2cc(Cl)ccc2n1.CC1CCN4CC1.C45=O |
Cc1ccc(-c2cnnc(N)c2C(=O)NC2CCCCC2)cc1 | 1711118 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16cnnc(N)c15.Cc1ccc6cc1.C14CCCCC1.C35=O.N34 |
CC(=O)Nc1cc(C(=O)NCc2ccc(F)c(C)c2)ccc1F | 737066 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][F] | c16cc7ccc1F.c18ccc(F)c(C)c1.CC3=O.C47=O.N36.N45.C58 |
O=C(Nc1ccc2cc[nH]c2c1)c1ccc2nc(C(F)(F)F)[nH]c2c1 | 258532 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring1][=Branch2][=C][Ring1][=N] | c15ccc2nc6[nH]c2c1.c14ccc2cc[nH]c2c1.C6(F)(F)F.O=C35.N34 |
O=C(c1ccc2c(c1)CCO2)N1CCc2cc(F)ccc2C1 | 1419389 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c14ccc2c(c1)CCO2.O=C34 |
Cn1cc(C(=O)NCC2(c3ccccc3)CCOCC2)nn1 | 1502242 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][N][=N][Ring2][Ring1][Branch1] | C178CCOCC1.Cn1cc6nn1.c18ccccc1.C46=O.N45.C57 |
CN(CC(=O)NCc1ccccn1)c1ccc(Cl)cn1 | 1646868 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccc(Cl)cn1.c16ccccn1.C3C2=O.CN35.N24.C46 |
Cc1nc(-c2cnccn2)nc(OCC(=O)Nc2nccs2)c1C | 1055885 | [C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1nc7nc5c1C.c17cnccn1.c16nccs1.C4C3=O.O45.N36 |
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1 | 411403 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | c15ccc(Cl)cc1Cl.C14CCN3CC1.C3(=O)CC5.NC4=O |
COc1ccc(OC)c(N2C(=O)c3cccnc3C2O)c1 | 348084 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring1] | N16C(=O)c2cccnc2C1O.c14ccc5c6c1.CO4.O5C |
CC(NC(=O)c1occc1-c1ccccc1)C1CC1 | 1804100 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14occc16.c16ccccc1.CC35.C24=O.C15CC1.N23 |
Cc1occc1C(=O)N1CCC(C(O)c2ccccc2)CC1 | 365382 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCC5CC1.Cc1occc14.c16ccccc1.C34=O.C56O |
COc1ccc(Nc2nc(NCCO)nc3[nH]ncc23)cc1 | 362806 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][Branch1][N][C][C][O][=N][C][NH1][N][=C][C][Ring1][=N][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c16nc7nc2[nH]ncc12.c14ccc8cc1.C5CO.CO4.N68.N57 |
Cn1cc(C(=O)N(CCc2ccc(F)cc2)C2CCCC2)cn1 | 1757204 | [C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cn1cc6cn1.C15CCCC1.C36=O.N345.C4C7 |
CCc1noc(C)c1CNc1ccn(-c2ncccc2Cl)n1 | 1342155 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N] | c15noc(C)c16.c17ncccc1Cl.c14ccn7n1.CC5.C36.N34 |
O=C(COC(=O)c1ccc(O)cc1O)Nc1ccc(F)cc1Cl | 75428 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(O)cc1O.c15ccc(F)cc1Cl.O=C3C4.C26=O.O24.N35 |
CC(=O)NCCCNC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1 | 1858379 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][#C] | c19cc2ccccc2[nH]1.N16CCC9CC1.C7CC8.CC4=O.C56=O.N47.N58 |
O=C(CSc1nc2ccccc2s1)NC1CCC(O)CC1 | 1812632 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c16nc2ccccc2s1.C15CCC(O)CC1.O=C3C4.S46.N35 |
Cc1cccc(Nc2ncnc(N3CCN(CCO)CC3)c2N)n1 | 537219 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1] | c16ncnc7c1N.Cc1cccc5n1.N17CCN4CC1.C4CO.N56 |
CC(CCc1ccco1)NC(=O)Nc1ccccc1F | 1782004 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.CC4CC6.c16ccco1.C23=O.N24.N35 |
COc1cccc(C(C)N(C)C(=O)CN2CC(C)OC(C)C2)c1 | 914979 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | N16CC(C)OC(C)C1.c14cccc7c1.C3(=O)C6.C57C.N35C.CO4 |
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccn(CCO)n1 | 1022392 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][=C][N][Branch1][Ring2][C][C][O][N][=Ring1][Branch2] | c15ccc7cc1.c14ccn6n1.C7(F)(F)F.O=C23.C6CO.N25.N34 |
COC(=O)CCN(C)C(=O)C1CCN(C(C)=O)CC1 | 1647354 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | C16CCN4CC1.C2(=O)CC5.N35C.C36=O.C4(C)=O.CO2 |
Cc1cccnc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 23256 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][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] | n15cnc2c1c(=O)n(C)c(=O)n2C.Cc1cccnc14.C3(=O)C5.N34 |
COCCN(CC(F)(F)F)C(=O)c1cnc(C2CCCO2)s1 | 1351067 | [C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c17cnc8s1.C6C(F)(F)F.C18CCCO1.C4C5.N356.C37=O.CO4 |
Cc1nc(-c2cccc(N(C)C)c2)sc1CCO | 1264037 | [C][C][N][=C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][S][C][=Ring1][=C][C][C][O] | Cc1nc5sc14.c15cccc3c1.N3(C)C.C4CO |
CC(=O)c1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1 | 27727 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.c17ccc8cc1.n18cnnn1.CC6=O.C47=O.N45 |
CSc1nsc(NC(=O)CCc2ccccn2)n1 | 1270615 | [C][S][C][=N][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S] | c16nsc4n1.c15ccccn1.C3(=O)CC5.CS6.N34 |
Cc1noc(C)c1Cn1c(CO)nc2cc(Cl)ccc21 | 977237 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N] | n13c4nc2cc(Cl)ccc21.Cc1noc(C)c15.C35.C4O |
COCc1cccc(CNC(=O)c2cccc(C#N)c2)c1 | 477834 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c16cccc(C#N)c1.c17cccc8c1.C36=O.CO4.C47.C58.N35 |
Cc1noc(CN2CCN(CC(=O)NC3CCCC3)CC2)n1 | 889821 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | N15CCN6CC1.Cc1noc8n1.C17CCCC1.C6C4=O.C58.N47 |
Cc1cc(Cl)ccc1S(=O)(=O)NCCNC(=O)c1ccoc1 | 778276 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | Cc1cc(Cl)ccc1S5(=O)=O.c16ccoc1.C3C4.C26=O.N35.N24 |
O=C(CCc1c[nH]c2ccccc12)N1CCc2sccc2C1 | 210193 | [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c14c[nH]c2ccccc12.N13CCc2sccc2C1.O=C3CC4 |
C=CCNC(=O)c1ccc(NC(=O)c2cnn(C(C)(C)C)c2)cc1 | 1236608 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18cnn9c1.C9(C)(C)C.C=CC5.C37=O.C48=O.N35.N46 |
COc1ccc(F)cc1NC(=O)NCCNC(=O)c1ccccc1 | 1424589 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc18.c19ccccc1.C23=O.C6C7.C49=O.CO5.N28.N36.N47 |
O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCOCC1 | 245476 | [O][=C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14nn5c2c1CCC2.c15ccccc1.N13CCOCC1.O=C34 |
COc1ccc(-c2n[nH]c(NC(=O)c3cccnc3OC)n2)cc1 | 1211228 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.c18cccnc15.c19n[nH]c7n1.C48=O.CO6.N47.O5C |
O=C(NCC1CN2CCCCC2CO1)c1cc(F)ccc1F | 1387853 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | C16CN2CCCCC2CO1.c15cc(F)ccc1F.O=C35.N34.C46 |
CCC(C)C(NC(N)=O)C(=O)NCc1cnn(C)c1C | 1732087 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | CCC(C)C4C3=O.c16cnn(C)c1C.C2(N)=O.N24.N35.C56 |
COc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C | 1851776 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2][C] | c13ccc(S5(=O)=O)cc1C.c17cccn1C.N456.C16CC1.CO3.C47 |
O=C(NC1CCCCC1)c1csc(Nc2ncccn2)n1 | 776863 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | C16CCCCC1.c17csc4n1.c15ncccn1.O=C37.N36.N45 |
Cc1ccc(N2CC(C(=O)NC(C#N)C(C)(C)C)CC2=O)c(F)c1 | 1282828 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][=O][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c(F)c1.N16CC5CC1=O.C4(C#N)C(C)(C)C.C35=O.N34 |
CC(=O)NCc1ccc(C(=O)N(C)CC(=O)N(C)C)cc1 | 1700509 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][S] | c18ccc7cc1.C6C4=O.CC2=O.C37=O.N36C.N4(C)C.N25.C58 |
CC1(C)C2CCC1(C)C(NC(=O)Cn1c(=O)cnc3ccccc31)C2 | 573805 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][=Branch1] | n16c(=O)cnc2ccccc21.CC1(C)C2CCC1(C)C5C2.C4(=O)C6.N45 |
Cc1ccc(CN(C(=O)C2CCC(=O)N2)C(C)C)s1 | 839400 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][C] | Cc1ccc7s1.C16CCC(=O)N1.N345.C36=O.C5(C)C.C47 |
O=C(NC1CC2(CCCCC2)Oc2ccccc21)c1ccccn1 | 1025412 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | N3C1CC2(CCCCC2)Oc2ccccc21.c14ccccn1.O=C34 |
Cc1cccc(-n2ncc3cc(C(=O)NC(C)C)c(N)nc32)c1 | 1885686 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][N][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Branch1][C][N][N][=C][Ring1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | n17ncc2cc6c(N)nc21.Cc1cccc7c1.C46=O.C5(C)C.N45 |
Cc1nc(C2CCCN(C(=O)COCC3CCCO3)C2)sc1C | 1872714 | [C][C][N][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][S][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc8sc1C.C18CCCN4C1.C17CCCO1.C4(=O)C5.O56.C67 |
N#Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 | 1616216 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6cc1.c17ccccc1.c18ccccc1.C36=O.N345.C47.C58 |
CCOCCN1C(=O)C(=O)c2c(Cl)ccc(F)c21 | 565327 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][=N] | C4CN1C(=O)C(=O)c2c(Cl)ccc(F)c21.CC3.O34 |
COC(=O)CC(Cc1ccccc1F)C(=O)OC | 1531861 | [C][O][C][=Branch1][C][=O][C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O][C] | C2(=O)CC(C4)C3=O.c14ccccc1F.CO2.O3C |
Cc1cccnc1NC(=O)COc1ccc(Br)cc1F | 191688 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.Cc1cccnc15.C2(=O)C3.N25.O34 |
COCCOC(C)C(=O)Nc1cccc(N)c1C | 302181 | [C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C] | c16cccc(N)c1C.C5(C)C2=O.C3C4.CO3.O45.N26 |
CC(c1ccccc1Cl)N(C)S(=O)(=O)N1CCCCC1 | 1162358 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N2(C)S(=O)(=O)N1CCCCC1.c13ccccc1Cl.CC23 |
O=C(NCCc1ccc(O)cc1)c1cnc2sccn2c1=O | 398771 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | c15cnc2sccn2c1=O.c16ccc(O)cc1.O=C35.C4C6.N34 |
CC(C)CC(=O)Nc1ccc(N2CCN(CC(C)O)CC2)nc1 | 454448 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][N][=C][Ring1][S] | c16ccc5nc1.N15CCN4CC1.CC(C)CC3=O.C4C(C)O.N36 |
O=C1N(CCc2ccccc2)c2ccccc2C12OCCCO2 | 98792 | [O][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][O][C][C][C][O][Ring1][=Branch1] | O=C1N(CC3)c2ccccc2C12OCCCO2.c13ccccc1 |
COC(=O)c1ccccc1NC(=O)c1nn(-c2ccccc2)nc1C | 237612 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C] | c17ccccc15.c16nn8nc1C.c18ccccc1.C37=O.C46=O.CO3.N45 |
O=C(CCNC(=O)c1ccco1)OCc1ccccc1Cl | 607393 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.O=C2CC5.c16ccco1.C36=O.N35.O24.C47 |
Cc1ccc(Cn2cccc(C(=O)N(C)c3ccccc3)c2=O)cc1 | 111258 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2] | n17cccc6c1=O.Cc1ccc8cc1.c15ccccc1.C46=O.N45C.C78 |
CCCNC(=O)COc1ncnc2c(Cl)cc(Cl)cc12 | 58317 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][N][Ring1][Branch2] | c15ncnc2c(Cl)cc(Cl)cc12.C3(=O)C4.CCC6.N36.O45 |
Cc1nc(NCc2ccncc2)c2cc(-c3ccccc3)sc2n1 | 58778 | [C][C][=N][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1nc5c2cc7sc2n1.c16ccncc1.c17ccccc1.N45.C46 |
CSc1ccccc1C(=O)NCc1coc(-c2cccs2)n1 | 209741 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c17ccccc15.c16coc8n1.c18cccs1.C35=O.CS7.N34.C46 |
CCCOc1nn(CCC)cc1C(=O)NC1CCCC1 | 1781286 | [C][C][C][O][C][=N][N][Branch1][Ring2][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c14nn7cc16.C15CCCC1.CCC3.C7CC.C26=O.O34.N25 |
CC(=O)Nc1cccc(NC(=O)NCCSc2ccccc2)c1C | 1109194 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | c18cccc9c1C.c1%10ccccc1.CC3=O.C45=O.C6C7.N38.N49.N56.S7%10 |
Cc1cccc(C(=O)N2CC(CO)C2)c1Br | 1545231 | [C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][=C][Ring1][=C][Br] | Cc1cccc4c1Br.N13CC5C1.C34=O.C5O |
CN(C)C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | 461115 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N15CCC6CC1.c16nc7no1.c17ccccc1.CN4C.C45=O |
COc1c(C)cnc(CN(C)C(=O)Nc2cc(F)ccc2F)c1C | 817614 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Branch1][C] | c15c(C)cnc8c1C.c17cc(F)ccc1F.N36C.C34=O.CO5.C68.N47 |
COC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3 | 195297 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][N][Ring1][#Branch2][Ring1][#Branch1][C][C][C][C][Ring1][#Branch1] | c16nnc2[nH]c(=O)c3c(n12)CCCC3.C4(=O)C5.CO4.S56 |
COCC(NC(=O)c1csc(-c2ccccc2C)n1)C(N)=O | 1325875 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][C][Branch1][C][N][=O] | c17ccccc1C.C4C5C(N)=O.c16csc7n1.C36=O.CO4.N35 |
O=c1[nH]c2cc3c(cc2cc1CNc1ccc(F)cc1)OCO3 | 253736 | [O][=C][NH1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][O][Ring2][Ring1][C] | O=c1[nH]c2cc3c(cc2cc16)OCO3.c15ccc(F)cc1.C46.N45 |
COC(C)C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 | 1161060 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C4(C)C3=O.c17cccs1.N356.CO4.C57 |
CC(=O)c1csc(NC(=O)c2cccc(C(F)(F)F)c2)n1 | 380661 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][C] | c16cccc7c1.c15csc4n1.C7(F)(F)F.CC5=O.C36=O.N34 |
Cc1cccc(NC(=O)c2n[nH]c3c2COc2ccccc2-3)c1 | 1606681 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c16n[nH]c2c1COc1ccccc1-2.Cc1cccc5c1.C46=O.N45 |
CN(c1ccc2nccnc2n1)C1CCC(CO)CC1 | 1459796 | [C][N][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c13ccc2nccnc2n1.C14CCC5CC1.CN34.C5O |
COc1ccc(CNC(=O)c2ccccc2C)c(OC)c1OC | 1067587 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc9c5c16.c18ccccc1C.C38=O.CO4.C79.N37.O5C.O6C |
O=C(COc1nnc2ccccn12)NCc1ccc(F)cc1 | 169869 | [O][=C][Branch1][S][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15nnc2ccccn12.c17ccc(F)cc1.O=C3C4.O45.N36.C67 |
CC(C)Nc1ncc(C(=O)N2CCCCC2CO)cn1 | 1548810 | [C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][=N][Ring1][S] | c15ncc6cn1.N13CCCCC17.CC4C.C36=O.N45.C7O |
CC(C)CC(CO)NC(=O)c1cc(C2CC2)nc2ccccc12 | 1355693 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c15cc6nc2ccccc12.CC(C)CC4CO.C35=O.C16CC1.N34 |
CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21 | 59837 | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21 |
CCCCN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1 | 576902 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c14cc(N)cc(S(C)(=O)=O)c1.CCCC3.N23C.C24=O |
Cn1cc(CNC(=O)Nc2ccccc2N2CCOCC2)cn1 | 883764 | [C][N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | c16ccccc17.Cn1cc8cn1.N17CCOCC1.C34=O.C58.N35.N46 |
Cc1nc(C(NC(=O)NCc2cccnc2)c2ccccc2)n[nH]1 | 1016391 | [C][C][=N][C][Branch2][Ring1][O][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring2][Ring1][#Branch1] | Cc1nc7n[nH]1.c19cccnc1.c18ccccc1.C578.C34=O.N35.N46.C69 |
COCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 | 64718 | [C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nc2ccccc2c(=O)n15.c15ccc(F)cc1.CO3.C34 |
CNC(=O)Cc1noc(Cc2cccc(Br)c2)n1 | 1704258 | [C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][=N] | c16cccc(Br)c1.c14noc5n1.C3(=O)C4.CN3.C56 |
CN(C)C(=O)CN1CCN(C(=O)c2cc(F)c(F)cc2Cl)CC1 | 632669 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][C][Ring1][P] | c16cc(F)c(F)cc1Cl.N15CCN4CC1.C3(=O)C5.CN3C.C46=O |
CSc1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1 | 255870 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c14cc(C)nn16.C35=O.C6(C)C.CS7.N34 |
Cc1ccsc1CN(Cc1cccc(F)c1)CC(C)O | 260535 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][C][C][O] | c16cccc(F)c1.Cc1ccsc15.C4C(C)O.N234.C25.C36 |
CCNC(=O)c1ccc(NC(=O)C(C)OC)cc1 | 673053 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][Ring1][=N] | c17ccc6cc1.C3(=O)C4C.C27=O.CC5.N25.N36.O4C |
Cc1ccccc1Cn1nc(CC(N)=O)nc1CCc1cnccn1 | 1507681 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1ccccc16.n12nc3nc14.c15cnccn1.C3C(N)=O.C4C5.C26 |
CCN(C(=O)NCCC(=O)OC(C)C)C1CCCC1 | 1232618 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1] | C7CC2=O.C18CCCC1.N368.C34=O.C5(C)C.CC6.N47.O25 |
CC(C)n1nnnc1-c1cccc(C(=O)NCc2ccccc2)c1 | 543028 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | c18cccc5c1.n16nnnc18.c17ccccc1.CC6C.C35=O.N34.C47 |
Cc1ccccc1OC1CN(C(=O)CCc2nc3ccccc3[nH]2)C1 | 1239793 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][P] | c17nc2ccccc2[nH]1.Cc1ccccc16.C15CN4C1.C4(=O)CC7.O56 |
COC(=O)C1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1 | 590715 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17c[nH]c2ccccc12.C16CCN5CC1.C5(=O)CCC7.C46=O.CO4 |
CN(C)C(=O)c1ccc(CNC(=O)C2CCCC2)cc1 | 1611722 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c17ccc8cc1.C16CCCC1.CN3C.C37=O.C46=O.C58.N45 |
CCc1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccccc1 | 1795076 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][Ring1][=N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nn2c(=O)cc5[nH]c2c16.c15cccnc1.c16ccccc1.CC4 |
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2F)c1 | 1768497 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccccc1F.c17cccc6c1.C3(=O)C4.CC7.N36.N45 |
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