SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc(N)nc(C)c1CC(=O)N(Cc1ccccc1)CC(C)CO | 754977 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][O] | Cc1nc(N)nc(C)c15.c16ccccc1.C4C(C)CO.C5C2=O.N234.C36 |
CCCN(C)C(=O)Nc1cc(F)c(OC)cc1OC | 1310747 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C] | c17cc(F)c4cc15.CCC6.N26C.C23=O.N37.O4C.O5C |
CC1(c2cc(O)n[nH]2)CCN(c2ncccn2)CC1 | 1026897 | [C][C][Branch1][O][C][=C][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | CC14CCN3CC1.c14cc(O)n[nH]1.c13ncccn1 |
CC(C)c1cccc(OCc2ncc(C#N)c(N)n2)c1 | 797922 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2][=C][Ring1][P] | c15ncc(C#N)c(N)n1.c16cccc4c1.CC6C.O34.C35 |
Cc1cccc(OC(C)C(=O)N2CCCCC2C)c1 | 1823109 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1cccc5c1.N13CCCCC1C.C4(C)C3=O.O45 |
Cc1cc(C(F)(F)F)nc(N2CCN(Cc3ccsc3)CC2)n1 | 1009236 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | Cc1cc6nc5n1.N15CCN4CC1.c17ccsc1.C6(F)(F)F.C47 |
O=C(NCCC(O)c1ccoc1)Nc1cccs1 | 1393665 | [O][=C][Branch1][#C][N][C][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][N][C][=C][C][=C][S][Ring1][Branch1] | C4CC6O.c16ccoc1.c15cccs1.O=C23.N24.N35 |
CC1(C)CC(NC(=O)NCCc2ccccn2)c2ccccc2O1 | 1460146 | [C][C][Branch1][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | CC1(C)CC(N3)c2ccccc2O1.c16ccccn1.C34=O.C5C6.N45 |
CCOCCC(=O)N1CCC(C(N)=O)c2ccccc21 | 1329904 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CCC(C(N)=O)c2ccccc21.C5CC3=O.CC4.O45 |
NC(=O)COC(=O)c1ccc(SCc2ccccc2)cc1 | 769233 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc8cc1.c17ccccc1.NC(=O)C4.C36=O.O34.S58.C57 |
O=C(CCOc1ccccc1F)Nc1ccc(N2CCOCC2)cn1 | 585016 | [O][=C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N] | c15ccccc1F.c16ccc7cn1.N17CCOCC1.O=C3CC4.O45.N36 |
COC(=O)c1cccc(NC(=O)c2sccc2C)c1 | 191097 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring1][#C] | c17cccc5c1.c16sccc1C.C37=O.C46=O.CO3.N45 |
Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n(CCC#N)n1 | 748488 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][=Branch1] | Cc1cc4n6n1.c15ccc7cc1.C7(F)(F)F.C6CC#N.C35=O.N34 |
Cc1ccc2c(c1)CCCN2C(=O)c1csnn1 | 561412 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | Cc1ccc2c(c1)CCCN23.c14csnn1.C34=O |
Cc1nc(C)c(C#N)c(SCCCC(=O)c2ccc(F)cc2)n1 | 246622 | [C][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring2][S][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1nc5c(C#N)c(C)n1.c14ccc(F)cc1.C3CCC4=O.S35 |
O=C(CC1(O)CCCCC1)Nc1cnc(-c2cccc(O)c2)nc1 | 1332147 | [O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][=C][Ring1][=N] | C15(O)CCCCC1.c14cnc6nc1.c16cccc(O)c1.O=C3C5.N34 |
Cc1c(C(=O)N2CCN(CC(C)O)CC2)oc2c(F)cccc12 | 990869 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c5oc2c(F)cccc12.N13CCN4CC1.C4C(C)O.C35=O |
CC(C)CC1CCCN(C(=O)NCc2ncn(C)n2)C1 | 1411106 | [C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][S] | C17CCCN3C1.c16ncn(C)n1.CC(C)C7.C34=O.N45.C56 |
O=C(Nc1ccc2c(c1)OCCO2)c1nc2c(F)cccc2s1 | 1169622 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14ccc2c(c1)OCCO2.c15nc2c(F)cccc2s1.O=C35.N34 |
O=C(Nc1ccccc1-n1cnnn1)c1ccc(F)cc1Cl | 629639 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14ccc(F)cc1Cl.c13ccccc15.n15cnnn1.O=C24.N23 |
COCCN(Cc1ccccc1)C(=O)Nc1nncs1 | 580854 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c18ccccc1.c17nncs1.C4C5.N256.C23=O.CO4.C68.N37 |
Cc1nc(C(C)NC(=O)NCc2ccc([S+](C)[O-])cc2)cs1 | 1234361 | [C][C][=N][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2][=C][S][Ring2][Ring1][Branch1] | c18ccc([S+](C)[O-])cc1.Cc1nc7cs1.C57C.C34=O.N35.N46.C68 |
Cc1cc(NCCCO)n2c(nc3ccccc32)c1C#N | 82889 | [C][C][C][=C][Branch1][=Branch1][N][C][C][C][O][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][C][C][#N] | Cc1cc5n2c(nc3ccccc32)c1C#N.C4CCO.N45 |
CNS(=O)(=O)CC(=O)NC(C)Cc1ccccc1C(F)(F)F | 1486652 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | S4(=O)(=O)CC2=O.c15ccccc16.C3(C)C5.C6(F)(F)F.CN4.N23 |
C=CCNC(=O)CCCCc1nc2ccccc2s1 | 1212354 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.C3(=O)CCCC5.C=CC4.N34 |
CC(=O)c1ccc(C(=O)NCC2CC=CCC2)s1 | 678338 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][S][Ring1][#C] | c15ccc6s1.C17CC=CCC1.CC5=O.C36=O.N34.C47 |
Cc1noc(C)c1CNC(=O)NCC(O)c1ccc(F)cc1 | 1478624 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1noc(C)c16.c17ccc(F)cc1.C5C7O.C23=O.C46.N24.N35 |
Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2)c1 | 295445 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc7cc(C)c1.c18ccccc1.C5C4=O.C37=O.N35.N46.C68 |
CC(C)OC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1 | 1847447 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N] | c15cc2c(=O)n(C)c(=O)n(C)c2s1.CC4C.C35=O.O34 |
CCN1CC(C(=O)N2CCCN(c3ccc(F)cc3)CC2)CC1=O | 1404833 | [C][C][N][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][=O] | N14CCCN5CC1.N17CC6CC1=O.c15ccc(F)cc1.C46=O.CC7 |
NC(=O)C1CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1 | 641628 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Ring1] | C15CCCN3C1.c16ccc4cc1.O4C(F)(F)F.NC5=O.C36=O |
COC(=O)C1C(=O)CC2CCC1N2Cc1ccccc1 | 1031135 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch2][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15C(=O)CC2CCC1N24.c16ccccc1.C35=O.CO3.C46 |
CN(C(=O)COc1ccc(C(N)=O)cc1)C1CCCCC1 | 127784 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc6cc1.C15CCCCC1.C2(=O)C3.CN25.C6(N)=O.O34 |
COc1c(O)ccc2c1C(C(O)c1ccccc1)NCC2 | 1528917 | [C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][=C] | c13c(O)ccc2c1C(C4O)NCC2.c14ccccc1.CO3 |
CC(C)N(C1CCC1)S(=O)(=O)c1ccc(F)c(C#N)c1 | 1712850 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | S3(=O)(=O)c1ccc(F)c(C#N)c1.C14CCC1.CC2C.N234 |
Cc1cccc(OC(=O)C2COc3ccccc3O2)c1 | 1595678 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | C16COc2ccccc2O1.Cc1cccc5c1.C46=O.O45 |
O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCC1CCCO1 | 1779427 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][C][C][C][O][Ring1][Branch1] | n15c7cc2ccccc21.c17ccccc1.C16CCCO1.O=C3C5.N34.C46 |
O=C(Nc1cc(N2CCCC2)ncn1)c1ccccc1 | 1148742 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc5ncn1.c16ccccc1.N15CCCC1.O=C36.N34 |
c1ccc(-n2ccnc2-c2ccncc2)c(CN2CCOCC2)c1 | 975275 | [C][=C][C][=C][Branch1][S][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c1ccc5c4c1.n15ccnc16.c16ccncc1.N13CCOCC1.C34 |
CC(C)NC(=O)C1CN(C(=O)Cc2ccccc2)CC12CCOCC2 | 1516371 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][O][C][C][Ring1][=Branch1] | C16CN4CC12CCOCC2.c17ccccc1.C4(=O)C7.CC5C.C36=O.N35 |
Cc1nc(-c2ncccn2)sc1C(=O)N(C)CC(N)=O | 675632 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | Cc1nc6sc15.c16ncccn1.C4C(N)=O.C35=O.N34C |
CCc1ccc(NC(=O)c2ncn(-c3ccc(C)cc3)n2)cc1 | 318821 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.c18ccc(C)cc1.c16ncn8n1.C46=O.CC7.N45 |
CC(=O)N1CCC(C(=O)NCC(C)(C)c2cccc(F)c2)C1 | 1619182 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | c17cccc(F)c1.N13CCC6C1.C5C7(C)C.CC3=O.C46=O.N45 |
Cc1ccc(C(=O)N(C)Cc2cc(Br)cs2)n1C | 641387 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][Ring1][S][C] | Cc1ccc5n1C.c16cc(Br)cs1.C35=O.N34C.C46 |
COCc1nc2n(n1)CCCC2NS(=O)(=O)CC(C)C | 1931661 | [C][O][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C] | c15nc2n(n1)CCCC2N4.S4(=O)(=O)CC(C)C.CO3.C35 |
COC(=O)c1ccc(OC(=O)c2ccncc2F)cc1 | 1890982 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S] | c16ccc5cc1.c17ccncc1F.C36=O.C47=O.CO3.O45 |
Cn1cc(C(=O)OCCCNC(N)=O)c(C(C)(C)C)n1 | 1429562 | [C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][N][C][Branch1][C][N][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cn1cc6c7n1.C4CC5.C7(C)(C)C.C26=O.C3(N)=O.O24.N35 |
CCOC(=O)c1sc(NC(=O)C2CC2C)nc1C | 178764 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][C][=Ring1][N][C] | c17sc6nc1C.C18CC1C.C37=O.C48=O.CC5.O35.N46 |
O=C(C1CCC(O)CC1)N1CCCC1c1nc2ccc(F)cc2[nH]1 | 1033479 | [O][=C][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2ccc(F)cc2[nH]1.C14CCC(O)CC1.N13CCCC15.O=C34 |
CN(CC1CCOC1)C(=O)C1(c2ccc(F)cc2F)CCCC1 | 1910834 | [C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N] | c17ccc(F)cc1F.C157CCCC1.C16CCOC1.CN34.C35=O.C46 |
CC(C(=O)Nc1cccc(C(=O)N2CCOCC2)c1)c1ccsc1 | 1180036 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][C][=C][S][C][=Ring1][Branch1] | c15cccc6c1.N14CCOCC1.CC7C3=O.c17ccsc1.C46=O.N35 |
COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C(C)(C)C)C1 | 169712 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2] | c13ccc(Cl)cc14.C15CC(=O)N6C1.C6(C)(C)C.C25=O.CO3.N24 |
CC1CCCN(Cc2nncn2C)c2ccccc21 | 1488478 | [C][C][C][C][C][N][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CC1CCCN3c2ccccc21.c14nncn1C.C34 |
Cc1csc(S(=O)(=O)Cc2c(F)cccc2Cl)n1 | 672641 | [C][C][=C][S][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][P] | Cc1csc(S(=O)(=O)C3)n1.c13c(F)cccc1Cl |
CC1CCN(C(=O)CNC(=O)c2ccc(F)cc2F)C(C)C1 | 1713613 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C][Ring2][Ring1][Branch1] | CC1CCN3C(C)C1.c16ccc(F)cc1F.C3(=O)C5.C46=O.N45 |
COc1ccc(C2(O)CCCCC2)c(OC)c1OC | 51243 | [C][O][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c13ccc6c4c15.C16(O)CCCCC1.CO3.O4C.O5C |
COCCn1nc(C)c(NCc2cc3ccccc3[nH]c2=O)c1C | 1476810 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring1][C] | c18cc2ccccc2[nH]c1=O.n17nc(C)c6c1C.C4C7.CO4.N56.C58 |
CC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCOC3)ccc21 | 1844395 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc(S6(=O)=O)ccc21.C17CCCOC1.CC4=O.N56.C57 |
CCN1C(=O)COc2ccc(-c3noc(-c4ccoc4)n3)cc21 | 866723 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][Ring2][Ring1][Branch1] | CCN1C(=O)COc2ccc5cc21.c15noc6n1.c16ccoc1 |
Cc1nccn1-c1ncccc1NCc1ccccc1 | 1639320 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncccc13.Cc1nccn15.c14ccccc1.N23.C24 |
CCN(CC)C(=O)Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1 | 1742126 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][S] | c1%11ccc9cc1.c1%10ncc[nH]1.C3(=O)C%11.N367.C45=O.CC6.C7C.N49.N58.C8%10 |
CCn1c2ccccc2c2cc(NC(=O)CCNC(=O)OC)ccc21 | 1197959 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][S][Ring2][Ring1][#Branch1] | n18c2ccccc2c2cc7ccc21.C4(=O)CC6.C35=O.CC8.N47.N56.O3C |
CC(=O)NC(C)(C)c1noc(-c2cc3c(s2)CCC(C)C3)n1 | 1874869 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][Branch2][=N][Ring1][#C] | c17cc2c(s1)CCC(C)C2.c16noc7n1.C56(C)C.CC4=O.N45 |
Cc1ccc(CNC(=O)c2cnc(N3CCOCC3)nc2)cc1 | 281277 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c17cnc6nc1.N16CCOCC1.C47=O.C58.N45 |
COc1cc(NC(=O)c2cn3ccc(C)cc3n2)cc(OC)c1 | 40577 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cn2ccc(C)cc2n1.c15cc6cc7c1.C48=O.CO5.N47.O6C |
CC(=O)NCCNCC(=O)c1ccc2c(c1)CC(C)N2 | 973335 | [C][C][=Branch1][C][=O][N][C][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1] | c17ccc2c(c1)CC(C)N2.C6C7=O.CC3=O.C4C5.N34.N56 |
CCN(C)c1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1 | 1892622 | [C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)oc(=O)n2C.c16ccc8cc1.N56C.C48=O.CC5.N47 |
Cc1ccc(C(=O)CCC(=O)NC(C#N)C(C)(C)C)s1 | 1282734 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][Ring1] | C4(=O)CCC2=O.C3(C#N)C(C)(C)C.Cc1ccc4s1.N23 |
Cc1noc(-c2ccc(N3CCCC4(CNC(=O)O4)C3)nc2)n1 | 1874638 | [C][C][=N][O][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring1][O][N][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | N15CCCC2(CNC(=O)O2)C1.c16ccc5nc1.Cc1noc6n1 |
COC(=O)C1=Nc2nnnn2C(c2ccc(C(C)C)cc2)C1C(C)=O | 786418 | [C][O][C][=Branch1][C][=O][C][=N][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][C][C][Branch1][C][C][=O] | C3(=O)C1=Nc2nnnn2C(c2ccc5cc2)C14.C5(C)C.C4(C)=O.CO3 |
Cc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)o1 | 128159 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc2c(c1)OCCO2.Cc1ccc6o1.N45C.C46 |
Cc1ccc(N(C)C(=O)CCc2nnc(-c3ccsc3)o2)cc1 | 807820 | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c16nnc7o1.C4(=O)CC6.c17ccsc1.N45C |
COCCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | 127396 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | c17ccc6cc1.S5(C)(=O)=O.C3C4.C27=O.CO3.N24.N56 |
Cc1ccc(NC(=O)N(C)Cc2ccoc2C)c(Cl)c1 | 666333 | [C][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][Cl][=C][Ring2][Ring1][Ring1] | Cc1ccc6c(Cl)c1.c17ccoc1C.C34=O.N45C.N36.C57 |
CCN(C(=O)Cn1ccc(=O)[nH]c1=O)C(C)c1cc2ccccc2o1 | 769549 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.n16ccc(=O)[nH]c1=O.C3(=O)C6.N345.C57C.CC4 |
Cn1nc(C(=O)NCc2cn3c(n2)SCC3)c2c1CCCC2 | 884753 | [C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] | Cn1nc6c2c1CCCC2.c17cn2c(n1)SCC2.C46=O.N45.C57 |
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21 | 1763822 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc(S6(=O)=O)ccc21.c17ccc(C)cc1.CC4=O.N56.C57 |
CC1CCC(C(C)C)C(NCC(F)(F)F)(C(N)=O)C1 | 1639704 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][C] | CC1CCC5C24C1.C3C(F)(F)F.C5(C)C.C4(N)=O.N23 |
C=CCCCNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 | 1150141 | [C][=C][C][C][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][S] | c15cccc(S4(=O)=O)c1.N14CCNC(=O)C1.C=CCCC3.N35 |
O=C(NC1CCC(O)CC1)c1cc(-c2ccccc2)on1 | 430243 | [O][=C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | C14CCC(O)CC1.c15cc6on1.c16ccccc1.O=C35.N34 |
Cc1ccncc1NC(=O)NC1CCC(C)(C)CC1 | 1322900 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C15CCC(C)(C)CC1.Cc1ccncc14.C23=O.N24.N35 |
CCCCC(=O)Nc1nc2c(s1)C(=O)CCC2 | 593820 | [C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2] | c14nc2c(s1)C(=O)CCC2.CCCCC3=O.N34 |
Cc1ccc2ncc3c(O)n(CC(=O)Nc4ccccc4)nc3c2c1 | 867682 | [C][C][=C][C][=C][N][=C][C][=C][Branch1][C][O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2ncc3c(O)n7nc3c2c1.c16ccccc1.C7C5=O.N56 |
C=CCOC(=O)c1c(OC)ccc(Cl)c1OC | 980568 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C] | c16c4ccc(Cl)c15.C=CC3.C26=O.O23.O4C.O5C |
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)Nc1ccccc1 | 823787 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%10cccc7c1.c18ccccc1.C19CCCO1.O=C34.C59=O.N36.C6%10.N57.N48 |
COc1ccc(C(=O)NC(Cc2ncc[nH]2)c2ccccc2)cc1 | 232898 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.c18ccccc1.c17ncc[nH]1.C58C7.C36=O.CO4.N35 |
CC1CCCCC1NC(=O)COc1cccc(-c2nnco2)c1 | 407731 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O] | CC1CCCCC16.c15cccc7c1.c17nnco1.C3(=O)C4.N36.O45 |
CC(=O)Nc1cc2ccc(OC(C)=O)cc2oc1=O | 1586368 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][Ring1][=C][=O] | c16cc2ccc5cc2oc1=O.CC4=O.C3(C)=O.N46.O35 |
COc1ccc(C2CC(c3ccccc3C)n3nc(N)nc3N2)cc1 | 250612 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | C15CC(c2ccccc2C)n2nc(N)nc2N1.c14ccc5cc1.CO4 |
CCOCC(=O)NCCc1ccc(C)c(OC)c1 | 1715959 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | c17ccc(C)c5c1.C4C2=O.C6C7.CC3.O34.N26.O5C |
Cn1nc(C2CCN(c3cnccn3)CC2)c2cccnc21 | 1026127 | [C][N][N][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1nc5c2cccnc21.C15CCN4CC1.c14cnccn1 |
Cc1ccc(OCC(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cc1 | 875631 | [C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N15CCC8CC1.c18n[nH]c9n1.C6C5=O.C19CC1.O67 |
CC(Sc1nc(N)c(C#N)cc1C#N)C(=O)N1CCCCCC1 | 504684 | [C][C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14nc(N)c(C#N)cc1C#N.N12CCCCCC1.CC3C2=O.S34 |
CCN(CC(C)C#N)S(=O)(=O)c1cccc(Cl)c1F | 666993 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cccc(Cl)c1F.C3C(C)C#N.N234.CC2 |
O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1 | 272989 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C] | c14ccc(F)c(F)c1.N13CCCC5C1.n16cccn1.O=C3C6.N45 |
CCNC(=O)CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 | 1895767 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][Ring1][=Branch2][=C][Ring1][=N] | c18ccc2oc9nc2c1.C3(=O)C7.C9(C)(C)C.C45=O.CC6.N36.N47.N58 |
Cc1ccc(C)c(C(O)CCC(=O)N2CCCCCC2)c1 | 710245 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c4c1.C4(O)CCC3=O.N13CCCCCC1 |
O=C(NCc1ncc[nH]1)c1c[nH]nc1-c1ccc(F)c(Cl)c1 | 1217325 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(F)c(Cl)c1.c14c[nH]nc16.c15ncc[nH]1.O=C24.N23.C35 |
CCc1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc1C | 534626 | [C][C][C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][S][C][=Ring2][Ring1][Ring2][C] | c18cc4c5c6c1.c19nc7sc1C.C38=O.CC9.N37.O4C.O5C.O6C |
CN(C(=O)CSc1nnc(C(F)(F)F)n1N)C1CCCCC1 | 123964 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c16nnc5n1N.C14CCCCC1.C2(=O)C3.C5(F)(F)F.CN24.S36 |
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