SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1cc(C(O)c2ccc(OC)cc2)cc2c1NC(=O)C2 | 799420 | [C][C][C][=C][C][Branch1][P][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Ring1][=Branch1] | c14cc5cc2c1NC(=O)C2.c16ccc3cc1.C56O.CC4.O3C |
COc1ccc(C(=O)Nc2ccc(N3CCCC3)cn2)cc1 | 384546 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c16ccc7cn1.N17CCCC1.C48=O.CO5.N46 |
CCc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1N | 117794 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c15ccc(C)c(Cl)c1.c16nnc7n1N.C4C3=O.CC6.S47.N35 |
Cn1cc(CN(C(=O)c2ccccc2N2CCOCC2)C2CC2)cn1 | 919186 | [C][N][C][=C][Branch2][Ring1][#C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Branch2] | c17ccccc15.Cn1cc8cn1.N15CCOCC1.N346.C37=O.C16CC1.C48 |
Cc1ccc(CN(C)C(=O)c2ccc(=O)n(C)n2)c(C)c1 | 384143 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(C)c1.c15ccc(=O)n(C)n1.N34C.C35=O.C46 |
CCC(NS(=O)(=O)CCOC)c1ccc(Cl)cc1 | 1010033 | [C][C][C][Branch1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.S4(=O)(=O)CC2.CCC35.N34.O2C |
O=C(Nc1nnc(Cc2ccccc2)o1)Nc1cccs1 | 507285 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][N][C][=C][C][=C][S][Ring1][Branch1] | c15nnc7o1.c18ccccc1.c16cccs1.O=C34.N35.C78.N46 |
CC(C)c1cc(C(=O)NCCc2cnn(-c3ccccc3)c2)n(C)n1 | 1238533 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | c17cc6n(C)n1.c18cnn9c1.c19ccccc1.CC7C.C46=O.C5C8.N45 |
CCCC(=O)Nc1ccc(C)n(CC(=O)N(C)C)c1=O | 870581 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=N][=O] | c14ccc(C)n5c1=O.CCCC2=O.C5C3=O.N3(C)C.N24 |
Cc1csc(CCCNC(=O)N2CCc3cc(F)ccc3C2)n1 | 1448012 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring2][Ring1][=Branch1] | N15CCc2cc(F)ccc2C1.Cc1csc7n1.C7CC6.C45=O.N46 |
CC(O)CN(C)C(=O)c1sccc1Br | 1248680 | [C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c14sccc1Br.CC(O)C3.N23C.C24=O |
O=C1CCC(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)N1 | 509851 | [O][=C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][N][=Ring1][=N][N][Ring2][Ring1][=Branch1] | c18ccc(F)cc1F.O=C1CCC6N1.c17cc8on1.C46=O.N45.C57 |
CCOc1ccc(OC)c(-c2cnnc(N)c2C(N)=O)c1 | 1885550 | [C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c14ccc5c7c1.c17cnnc(N)c16.C6(N)=O.CC3.O34.O5C |
Cc1nc(CNC(=O)c2ccc(CCC(F)(F)F)cc2)c(C)s1 | 1906097 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1nc6c(C)s1.c15ccc7cc1.C7CC(F)(F)F.C35=O.C46.N34 |
Cc1ccc(NC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 | 1773393 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c17ccc(C)c8c1.Cc1ccc6cc1.N18CCCC1=O.C45=O.N46.N57 |
O=C(Nc1cccc(Cl)c1Cl)N(Cc1ccncc1)C1CC1 | 1102359 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cccc(Cl)c1Cl.c17ccncc1.O=C23.N346.C16CC1.N25.C47 |
CC(C)N(C)C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1 | 1205310 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.N15CCCCC1C.CC4C.N34C.C36=O |
Cc1ccc(C(C)NS(=O)(=O)c2cnn(C)c2)s1 | 666813 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][P] | S4(=O)(=O)c1cnn(C)c1.Cc1ccc5s1.C35C.N34 |
COc1cccc(C(C#N)NC(=O)C2CC=CCC2)c1OC | 987782 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][O][C] | c14cccc8c15.C17CC=CCC1.C68C#N.C37=O.CO4.N36.O5C |
O=C(COc1ccccc1F)Nc1ccc2c(c1)CC(=O)N2 | 294229 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1] | c16ccc2c(c1)CC(=O)N2.c15ccccc1F.O=C3C4.O45.N36 |
COc1ncccc1CNC(=O)CSc1ccc(Cl)cc1 | 410225 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ncccc16.c17ccc(Cl)cc1.C2(=O)C5.CO3.C46.N24.S57 |
COC(=O)c1cc(Cn2ccc3ccc(OC)cc3c2=O)oc1C | 1483478 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][=O][O][C][=Ring2][Ring1][Ring1][C] | n17ccc2ccc5cc2c1=O.c16cc8oc1C.C46=O.CO4.C78.O5C |
COC(=O)C1CCCCCC1NC(=O)CCCc1csc(C)n1 | 1725801 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | C15CCCCCC14.C3(=O)CCC6.c16csc(C)n1.C25=O.CO2.N34 |
COCCCNC(=O)CSc1ccccc1F | 1649412 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.C3CC4.C2(=O)C5.CO3.N24.S56 |
O=C(CN1CCCCCC1=O)Nc1ccc(-c2ccccc2)cn1 | 825266 | [O][=C][Branch1][N][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | N15CCCCCC1=O.c14ccc6cn1.c16ccccc1.O=C3C5.N34 |
COc1ccccc1C(=O)OC(C)C(=O)Nc1cc(C)on1 | 1789730 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c15ccccc17.c16cc(C)on1.C4(C)C3=O.C27=O.CO5.O24.N36 |
COc1ccc(Nc2nc3cc(OC)c(OC)cc3[nH]2)cc1 | 1254581 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c17nc2cc5c6cc2[nH]1.c14ccc8cc1.CO4.N78.O5C.O6C |
Cc1cc(C(=O)Oc2ccc(N3CCOC3=O)cc2)c(C)o1 | 1127839 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc6c(C)o1.c15ccc7cc1.N17CCOC1=O.C46=O.O45 |
CNC(=O)C(CC(C)C)NC(=O)c1nc2nc(C)cc(C)n2n1 | 935902 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | c16nc2nc(C)cc(C)n2n1.C3(=O)C5CC(C)C.C46=O.CN3.N45 |
CCOCCCC(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1 | 827050 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][N][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring1][S] | n18ncc2c(=O)[nH]cnc21.c17ccc8cc1.C6CCC4=O.CC5.O56.N47 |
N#Cc1ccnc(N2CCN(C(=O)NCC3CCOC3)CC2)c1 | 626334 | [N][#C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | N#Cc1ccnc7c1.N17CCN4CC1.C18CCOC1.C45=O.N56.C68 |
O=C(Cc1ccsc1)N1CCC2(CC1)OCCCO2 | 1502284 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | N13CCC2(CC1)OCCCO2.c14ccsc1.O=C3C4 |
CCc1noc(C)c1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1 | 288763 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O] | c17noc(C)c16.c14nc(C)c5s1.C26=O.C35=O.N3(C)C.CC7.N24 |
CNS(=O)(=O)c1c[nH]c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1 | 1017181 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][C] | S5(=O)(=O)c1c[nH]c6c1.c17c(C)cc(C)[nH]c1=O.C36=O.CN5.N34.C47 |
CC(c1c(F)cccc1F)N1CCn2c(nn(C)c2=O)C1 | 1395919 | [C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCn2c(nn(C)c2=O)C1.c14c(F)cccc1F.CC34 |
CCN(CC(=O)NC(C)(C)C)C(=O)c1cc(-c2ccc(C)cc2)no1 | 639273 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c19ccc(C)cc1.c18cc9no1.C6C3=O.C7(C)(C)C.N456.C48=O.CC5.N37 |
CC1(C)CCc2sc(CNS(=O)(=O)C3CCOCC3)cc2C1 | 1458519 | [C][C][Branch1][C][C][C][C][C][S][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=Ring1][S][C][Ring2][Ring1][Branch1] | CC1(C)CCc2sc6cc2C1.S5(=O)(=O)C1CCOCC1.C46.N45 |
COc1cccc(CC(=O)N(C)Cc2ccc(SC)cc2)c1 | 1935259 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c14cccc6c1.c17ccc8cc1.C6C3=O.N35C.CO4.C57.S8C |
CC(C)c1noc(CCCC(=O)N2CCCC2c2cccs2)n1 | 534008 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c14noc5n1.C5CCC3=O.N13CCCC16.c16cccs1.CC4C |
COc1ccc(S(=O)(=O)N2CCCC(C(=O)N(C)C)C2)cc1C | 854177 | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | c14ccc(S5(=O)=O)cc1C.N15CCCC6C1.C36=O.N3(C)C.CO4 |
CCn1cc(C(=O)N2CCN(Cc3ccccc3C)CC2)cn1 | 399391 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | N14CCN5CC1.c18ccccc1C.n17cc6cn1.C46=O.CC7.C58 |
CCN1CCOC(CCNC(=O)c2cccnc2NC)C1 | 913054 | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Ring2][Ring1][Ring1] | N14CCOC8C1.c17cccnc16.C8C5.C37=O.CC4.N35.N6C |
Cc1nc(-c2cccc(NC(=O)N(C)C(C)CC#N)c2)oc1C | 1290563 | [C][C][N][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=C][Ring1][S][O][C][=Ring2][Ring1][Branch1][C] | Cc1nc7oc1C.c17cccc6c1.C5(C)CC#N.C34=O.N45C.N36 |
CCCCc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1 | 1790968 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c15ccc(C#N)cc1.c17nnc6s1.C3(=O)C4C.CCCC7.N36.O45 |
CC(NS(=O)(=O)Cc1ccccc1F)c1ccccc1 | 1609928 | [C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1F.c14ccccc1.S3(=O)(=O)C5.CC24.N23 |
CN(Cc1ccccc1)C(=O)Cn1nc(-c2ccco2)ccc1=O | 282802 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Ring1][O][=O] | n15nc7ccc1=O.c16ccccc1.c17ccco1.C3(=O)C5.CN34.C46 |
COc1ccc(CCNC(=O)c2cnc3[nH]ccc3c2)cc1OC | 1168691 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c18cnc2[nH]ccc2c1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
CCCCOc1ccc(C(=O)N2CCC(O)CC2)cc1 | 458388 | [C][C][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc6cc1.N13CCC(O)CC1.CCCC4.C36=O.O45 |
CCC(NC(=O)N1CCc2cc(F)ccc2C1)c1c(C)noc1C | 1409574 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | N14CCc2cc(F)ccc2C1.c16c(C)noc1C.CCC56.C34=O.N35 |
Cc1ncsc1CNC(=O)NCCc1nccn1C(F)F | 982510 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | Cc1ncsc17.c18nccn16.C23=O.C5C8.C6(F)F.C47.N24.N35 |
CCCOCc1ccccc1CNC(=O)c1cc(C)no1 | 621369 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c17ccccc18.c16cc(C)no1.CCC3.C26=O.O34.C47.C58.N25 |
COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(C)nn12 | 255522 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring1][Ring1][=Branch1] | c15cc6nc2cc(C)nn12.c16ccc2c(c1)OCO2.C45=O.CO4 |
NC(=O)NCCC(c1ccccc1)c1ccccc1 | 327161 | [N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C3CC45.NC2=O.N23 |
Cc1nc(C)c(-c2n[nH]c(=O)n2Cc2ccc(Cl)cc2Cl)o1 | 881545 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Branch1] | c14ccc(Cl)cc1Cl.Cc1nc(C)c5o1.c15n[nH]c(=O)n13.C34 |
COc1cc(NC(c2ccncc2)c2ccc(C)cc2)ncn1 | 879154 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Branch1] | c13cc5ncn1.c17ccc(C)cc1.c16ccncc1.C467.CO3.N45 |
O=C(COC(=O)C1(c2cccc(F)c2)CCC1)N1CCCCCC1 | 1058158 | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | c17cccc(F)c1.N14CCCCCC1.C167CCC1.O=C4C5.C36=O.O35 |
Cc1cc(C)n(C(=O)Cn2cc(Br)c(C)n2)n1 | 62542 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][Ring1][#Branch1][N][=Ring1][S] | Cc1cc(C)n(C(=O)C3)n1.n13cc(Br)c(C)n1 |
CCC(=O)c1ccc(OC(=O)c2sc(C)nc2C)cc1 | 1684169 | [C][C][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] | c16ccc4cc1.c15sc(C)nc1C.CCC6=O.C35=O.O34 |
O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccc(F)cc1 | 63188 | [O][=C][Branch2][Ring1][Branch1][N][C][N][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccccc1Cl.c15ccc(F)cc1.c14ncn6n1.O=C35.N34.C67 |
CCc1nnc2n1CC(NC(=O)c1cc(-c3ccccc3)on1)CC2 | 1553892 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring2][Ring1][Ring2] | c17nnc2n1CC5CC2.c16cc8on1.c18ccccc1.C46=O.CC7.N45 |
CCC(c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1 | 205096 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C] | c14nn2c6nnc2s1.c15ccccc1.c16ccccn1.CCC45 |
Cc1ccncc1NC(=O)NCC(O)c1ccc2ccccc2c1 | 1321818 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2ccccc2c1.Cc1ccncc16.C5C7O.C34=O.N36.N45 |
COc1ccc2c(CC(=O)OC3CCCC(OC)C3)coc2c1 | 1699983 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2][=C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c17ccc2c8coc2c1.C15CCCC6C1.C8C4=O.CO7.O45.O6C |
Nc1nc(-c2cccs2)ccc1C(=O)NCc1ccco1 | 1133506 | [N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Nc1nc7ccc15.c17cccs1.c16ccco1.C35=O.N34.C46 |
Cc1noc(C)c1CC(=O)Nc1ccccc1Cn1cccn1 | 482513 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1noc(C)c15.c13ccccc16.n14cccn1.C5C2=O.N23.C46 |
COc1c(Cl)ccc(Cl)c1C(=O)N1CCOCC1 | 37521 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13c(Cl)ccc(Cl)c14.N12CCOCC1.C24=O.CO3 |
Cc1nc2ccc(N)cn2c1CC(=O)NC1CCCC1 | 1117464 | [C][C][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1nc2ccc(N)cn2c15.C14CCCC1.C5C3=O.N34 |
CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(C)=O | 1774039 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][Branch1][C][C][=O] | c17sc2nc(C)cc(C)c2c16.C37=O.C4(C)=O.CC5.O35.N46 |
COc1ccc(NC(=O)CSc2c[nH]c3ccccc23)c(OC)c1 | 28394 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c19c[nH]c2ccccc12.c15ccc8c6c1.C4(=O)C7.CO5.N48.S79.O6C |
CC1(C)C2CCC1(C)C(NC(=O)CSc1nncs1)C2 | 737449 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][Ring1][P] | CC1(C)C2CCC1(C)C5C2.c16nncs1.C3(=O)C4.N35.S46 |
Cn1cnc(CNC(=O)c2ccccc2Sc2ccccc2)n1 | 1432228 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c15ccccc17.Cn1cnc6n1.c18ccccc1.C35=O.C46.N34.S78 |
O=C1CCC2(CCOC2)CN1CCc1cnn(-c2ccccc2)c1 | 1918764 | [O][=C][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][N][Ring1][#Branch2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | O=C1CCC2(CCOC2)CN13.c14cnn5c1.c15ccccc1.C3C4 |
Cc1cc(N2CCC(C(N)=O)CC2)c(Cl)cc1S(C)(=O)=O | 277077 | [C][C][=C][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Branch1][C][Cl][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc3c(Cl)cc1S(C)(=O)=O.N13CCC4CC1.C4(N)=O |
Cc1sc(CCNC(=O)c2c[nH]c(=O)cn2)nc1-c1ccccc1 | 1216012 | [C][C][S][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][=N][C][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc6nc17.c15c[nH]c(=O)cn1.c17ccccc1.C6C4.C35=O.N34 |
CCN(CC)C(=O)Cc1nc(-c2ccc(N)cc2)cs1 | 1847201 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c17ccc(N)cc1.c16nc7cs1.C3(=O)C6.N345.CC4.C5C |
Cc1ccc(C(C)N(C)C(=O)c2sc(C)nc2C)cc1 | 607105 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c15sc(C)nc1C.C46C.N34C.C35=O |
CC(C)CCCCNC(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 | 1164886 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | c15cc(F)cc(S(N)(=O)=O)c1.CC(C)CCCC4.C23=O.N24.N35 |
CC(=O)c1cccc(OC(=O)CNC(=O)Cc2cccc(F)c2)c1 | 1657828 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c17cccc5c1.c18cccc(F)c1.C3(=O)C6.C4(=O)C8.CC7=O.O35.N46 |
Cc1cc(C)c(C(=O)Nc2nc(-c3cnn(C)c3)cs2)c(C)c1 | 1393808 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][S][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c6c(C)c1.c15nc7cs1.c17cnn(C)c1.C46=O.N45 |
O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)NCc1cccnc1 | 1624790 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][N][=Ring1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18ccc2c(c1)OCO2.c16cc8on1.c17cccnc1.O=C4C6.N45.C57 |
O=C(Cc1ccc[nH]1)N1CC=C(c2cccs2)CC1 | 1376905 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CC=C(c2cccs2)CC1.c14ccc[nH]1.O=C3C4 |
Cc1nc(Cc2nnc(SC(C(=O)N(C)C)C(C)C)o2)cs1 | 894696 | [C][C][=N][C][Branch2][Ring1][=C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][O][Ring1][#C][=C][S][Ring2][Ring1][Branch1] | C4(C3=O)C(C)C.Cc1nc5cs1.c16nnc7o1.N3(C)C.C56.S47 |
O=C(Cc1ccc[nH]1)N1CCCC1COc1ccccc1 | 1376745 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCC15.c14ccccc1.c16ccc[nH]1.O=C2C6.C35.O34 |
COc1cccc(CSc2nc(-c3cccnc3)n[nH]2)c1 | 823228 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring2][Ring1][Ring1] | c14cccc6c1.c17nc8n[nH]1.c18cccnc1.CO4.C56.S57 |
Cn1cc(Br)c(C(=O)Nc2cnn(C)c2C(N)=O)n1 | 61901 | [C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][C] | Cn1cc(Br)c5n1.c14cnn(C)c16.C35=O.C6(N)=O.N34 |
N#Cc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 | 192190 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc(S4(=O)=O)cc1.c15ccccn1.C3C5.N34 |
Cc1ccc(O)c(NC(=O)c2ccc(-c3ccccc3)[nH]c2=O)c1 | 1002060 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | Cc1ccc(O)c5c1.c16ccc7[nH]c1=O.c17ccccc1.C46=O.N45 |
CNC(=O)CN(C)C(=O)c1oc2ccc(OC)cc2c1C | 646964 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c17oc2ccc5cc2c1C.C3(=O)C6.N46C.C47=O.CN3.O5C |
CCOC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl | 638123 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16cc(Cl)ccc1Cl.C15CCCN13.C25=O.C36=O.CC4.O24 |
CC(C)N(CCCO)c1cc2c(cc1N)CC(=O)N2 | 570742 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Ring1][=Branch2] | c15cc2c(cc1N)CC(=O)N2.C4CCO.CC3C.N345 |
O=C(c1cc[nH]n1)N1CCOC2(CCCN(c3ccccc3)C2)C1 | 1514939 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][O][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring1][P] | N14CCOC2(CCCN5C2)C1.c15ccccc1.c16cc[nH]n1.O=C46 |
Cn1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1=O | 700647 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=O] | Cn1cccc6c1=O.c17ccsc1.C36=O.N345.C15CC1.C47 |
O=c1c(COCc2ccccn2)cc2cccc3c2n1CCC3 | 51422 | [O][=C][C][Branch1][N][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][C][C][Ring1][=Branch1] | O=c1c7cc2cccc3c2n1CCC3.c16ccccn1.C47.O45.C56 |
N#Cc1ccccc1NC(=O)CSc1nnc2n(N)cnn12 | 96113 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][C][N][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2n(N)cnn12.N#Cc1ccccc15.C3(=O)C4.N35.S46 |
CC(OC(=O)c1ncn(-c2ccccc2)n1)C(C)(C)C#N | 1415110 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Branch1][C][C][Branch1][C][C][C][#N] | CC4C(C)(C)C#N.c15ncn6n1.c16ccccc1.C35=O.O34 |
Cc1ccc(CNC(=O)Cn2ccc3ccccc32)cc1 | 593817 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | n16ccc2ccccc21.Cc1ccc7cc1.C4(=O)C6.C57.N45 |
CC(=O)c1cc(CCNC(=O)OC(C)(C)C)cc(C(F)(F)F)n1 | 1475739 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | c16cc8cc7n1.C4(C)(C)C.C7(F)(F)F.CC6=O.C8C5.C23=O.N35.O24 |
CCCCS(=O)(=O)NCc1cccc(Cl)c1 | 267014 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CCCCS3(=O)=O.c14cccc(Cl)c1.N23.C24 |
O=C(CCCC(O)c1ccc2c(c1)CCC2)Nc1ccccc1 | 1838564 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.O=C3CCCC5O.c14ccccc1.N34 |
CCn1cnnc1CNC(=O)c1ccc2c(c1)OCCO2 | 625565 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.n16cnnc17.C35=O.CC6.C47.N34 |
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