SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(CC(=O)NCC(=O)N1CCCCC1)C(=O)c1ccccc1 | 612660 | [C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCCCC1.c17ccccc1.C5C2=O.C6C3=O.CN45.C47=O.N26 |
CN1CCN(Cc2cc(Br)cs2)C(=O)C1=O | 834444 | [C][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=C][=O] | CN1CCN3C(=O)C1=O.c14cc(Br)cs1.C34 |
COC1CCC2OCCN(CCC(=O)c3ccc(F)cc3)C2C1 | 1539847 | [C][O][C][C][C][C][O][C][C][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][Branch1] | C14CCC2OCCN5C2C1.c16ccc(F)cc1.C5CC6=O.CO4 |
Cc1cccc(C2(C(=O)NC3CCCN(S(C)(=O)=O)C3)CC2)c1 | 985133 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.C16CCCN5C1.C178CC1.S5(C)(=O)=O.C47=O.N46 |
COc1cccc(C(=O)Nc2ccc(C(C)=O)cn2)c1F | 1319541 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][C][F] | c14cccc6c1F.c15ccc7cn1.C36=O.C7(C)=O.CO4.N35 |
Cc1ccc(C(CNC(=O)CC(C)C)N2CCOCC2)cc1 | 393539 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.C3(=O)CC(C)C.N14CCOCC1.C46C5.N35 |
Cn1ncc2c(=O)n(CCCOc3ccc(Cl)cc3)cnc21 | 1787304 | [C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ncc2c(=O)n6cnc21.c15ccc(Cl)cc1.C6CC4.O45 |
CCCC(C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1 | 934496 | [C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc3cc1.CCCC4C#N.O3C(F)(F)F.C2(=O)C5.N24 |
CCC(=O)c1ccc(OCC(=O)Nc2ccccc2F)cc1 | 81385 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16ccccc1F.CCC7=O.C4C3=O.O45.N36 |
CCC(C)NC(=O)c1sc(C)nc1-c1ccccc1 | 1800917 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14sc(C)nc15.c15ccccc1.CCC3C.C24=O.N23 |
COc1ccc(C#CCNC(=O)CNC(=O)c2ccccc2)cc1 | 1521868 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc(C#CC6)cc1.c18ccccc1.C3(=O)C7.C48=O.CO5.N36.N47 |
COc1ccc(NC(=O)CC(NC(N)=O)c2cccc(C)c2)cn1 | 600112 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | c15ccc7cn1.c18cccc(C)c1.C3(=O)CC68.C4(N)=O.CO5.N37.N46 |
CCOC(=O)C=C1OC2(O)CC(C3COC2O3)C1C(=O)OCC | 47630 | [C][C][O][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][O][C][Ring1][Branch2][O][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][O][C][C] | C1=9OC2(O)CC(C3COC2O3)C18.C4(=O)C=9.C58=O.CC6.O46.O57.C7C |
O=C1CSc2ccc(NC(=O)NCCCn3cccn3)cc2N1 | 1186914 | [O][=C][C][S][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1CSc2ccc7cc2N1.n18cccn1.C6CC8.C45=O.N47.N56 |
O=C(CCNC(=O)c1ccco1)NCC1CN2CCCCC2CO1 | 1387764 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C18CN2CCCCC2CO1.O=C3CC5.c17ccco1.C47=O.N45.N36.C68 |
O=C(Cc1cn2ccsc2n1)NCCc1ccc2c(c1)OCCO2 | 234999 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15cn2ccsc2n1.O=C3C5.C4C6.N34 |
Cc1ccc(C(=O)N2CCC3(CC(=O)N(c4ccc(C)s4)C3)C2)o1 | 1495819 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][N][C][Ring1][S][O][Ring2][Ring1][#Branch1] | N15CCC2(CC(=O)N7C2)C1.Cc1ccc6o1.c17ccc(C)s1.C56=O |
O=C(NCCNC(=O)c1cccc2nscc12)c1ccccc1 | 1170898 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cccc2nscc12.c17ccccc1.O=C37.C5C6.C48=O.N35.N46 |
O=C(OCC(F)F)c1cc2c(nc3sccn32)s1 | 658006 | [O][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][C][=C][Branch1][O][N][=C][S][C][=C][N][Ring1][Branch1][Ring1][Branch2][S][Ring1][O] | c16cc2c(nc3sccn32)s1.C5C(F)F.O=C46.O45 |
CCCCn1c(SC(C)C(=O)c2ccc(F)cc2)n[nH]c1=O | 387599 | [C][C][C][C][N][C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][C][Ring1][P][=O] | n15c6n[nH]c1=O.c14ccc(F)cc1.C3(C)C4=O.CCCC5.S36 |
NC(=O)N1CCCC(C(=O)Nc2cccnc2-n2cccn2)C1 | 378059 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][Ring2][Ring1][Ring2] | N13CCCC6C1.c15cccnc17.n17cccn1.NC3=O.C46=O.N45 |
CC(C)c1cccc2sc(NC(=O)C3CCCO3)nc12 | 1781042 | [C][C][Branch1][C][C][C][=C][C][=C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][Ring1][P][=Ring1][=N] | c17cccc2sc5nc12.C16CCCO1.CC7C.C46=O.N45 |
CCC(=O)N1CCCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 | 1228653 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c16ccc(C#N)c(Cl)c1.N13CCCN4CC1.CCC3=O.C45=O.N56 |
COc1cccc(CC(=O)NC2CCCCNC2=O)c1 | 532713 | [C][O][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C] | C15CCCCNC1=O.c14cccc6c1.C6C3=O.CO4.N35 |
Cc1cc(OCn2ccc(C(=O)Nc3ccncc3)n2)ccc1Cl | 63296 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1cc5ccc1Cl.n18ccc7n1.c16ccncc1.O5C8.C47=O.N46 |
COC(=O)C(c1ccc(F)cc1)N1CCC(C)C1 | 1089238 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1] | c14ccc(F)cc1.N13CCC(C)C1.C2(=O)C34.CO2 |
CCOc1ccccc1OC(=O)c1sc(C)nc1C | 961647 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c14ccccc15.c16sc(C)nc1C.C26=O.CC3.O34.O25 |
CCOCC(=O)Nc1ccc(C(=O)OCC)cc1Br | 1638243 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][O][Br] | c17ccc8cc1Br.C5C3=O.C28=O.CC4.O45.N37.O26.C6C |
COC(=O)C1CCCN1Cc1c[nH]nc1-c1ccc2c(c1)OCO2 | 754645 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C15CCCN14.c16c[nH]nc17.C35=O.CO3.C46 |
COc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)cn1 | 272490 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=N][Ring2][Ring1][#Branch1] | c17cc8nc2c1c(C)nn2C.c15ccc6cn1.C47=O.C18CC1.CO5.N46 |
CCSc1ccc(Cl)cc1C(=O)Nc1cc(OC)ccn1 | 1371892 | [C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2] | c17ccc(Cl)cc16.c15cc3ccn1.C26=O.CC4.S47.N25.O3C |
CC(=O)NCCNC(=O)c1ccccc1Nc1ccccc1 | 359616 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc16.c17ccccc1.CC2=O.C4C5.C38=O.N24.N35.N67 |
Cc1nc(SCC(=O)c2cnc(N3CCCCC3)s2)oc1C | 1876978 | [C][C][N][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][O][C][=Ring2][Ring1][Ring2][C] | Cc1nc7oc1C.c16cnc5s1.N15CCCCC1.C4C6=O.S47 |
COc1ccccc1Oc1ccc(NC(=O)c2cc[nH]n2)cc1F | 771396 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][=C][F] | c16ccc7cc1F.c14ccccc15.c18cc[nH]n1.C38=O.CO4.O56.N37 |
CCOc1ccc(C(=O)N2CCC(O)CC2)cc1Cl | 1582441 | [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][Cl] | c15ccc6cc1Cl.N13CCC(O)CC1.C36=O.CC4.O45 |
CC1CCCCC1NC(=O)C(C)S(=O)(=O)c1nncn1C | 602308 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C] | C2(=O)C(C)S(=O)(=O)c1nncn1C.CC1CCCCC13.N23 |
O=C(Cc1ccccc1)NC1CCN(C(=O)C2CC2)CC1 | 649052 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C15CCN4CC1.c17ccccc1.O=C3C7.C46=O.C16CC1.N35 |
Cn1c(NC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O | 60198 | [C][N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c4cc(=O)n(C)c1=O.c15ccc(F)c(F)c1.C35=O.N34 |
Cc1cc(C(=O)NCC(C)(O)c2ccc(F)cc2)oc1C | 1319990 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring2][Ring1][Ring1][C] | Cc1cc5oc1C.c16ccc(F)cc1.C4C6(C)O.C35=O.N34 |
COC(=O)CCNC(=O)c1cc2ccccc2cc1NC(=O)C1CC1 | 363689 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c19cc2ccccc2cc17.C3(=O)CC6.C49=O.C58=O.C18CC1.CO3.N46.N57 |
C=CCNC(=O)COc1ccc(C)cc1Br | 66124 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | c14ccc(C)cc1Br.C2(=O)C3.C=CC5.N25.O34 |
Cc1cc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)no1 | 382149 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][O][Ring2][Ring1][Branch1] | c17ccc8cc1.Cc1cc6no1.n18cnnn1.C5C4=O.O56.N47 |
CC1=C(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CCCO1 | 1318043 | [C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][C][C][O][Ring2][Ring1][Ring2] | c14ccc(C)c(S(C)(=O)=O)c1.CC1=C(C3=O)CCCO1.N34 |
Cn1c(C(=O)Nc2ccc(C(N)=O)cc2)cc2ccc(F)cc21 | 544402 | [C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1c5cc2ccc(F)cc21.c14ccc6cc1.C35=O.C6(N)=O.N34 |
Cc1nn(C)c2ncc(CN3CCCc4c(C(N)=O)cccc43)cc12 | 928903 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1nn(C)c2ncc7cc12.N15CCCc2c6cccc21.C6(N)=O.C57 |
Cc1cc(C(=O)Nc2ccnn2-c2ccccc2C)[nH]n1 | 1220425 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][N][=Ring2][Ring1][Ring2] | c16ccccc1C.Cc1cc5[nH]n1.c14ccnn16.C35=O.N34 |
CN(C)c1ccc(C(=O)NCc2ccncc2)cc1F | 689315 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S][F] | c15ccc6cc1F.c17ccncc1.CN5C.C36=O.N34.C47 |
COc1ccc(C(=O)Nc2ncc(-c3ccccc3)s2)nn1 | 1179434 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][=N][Ring2][Ring1][Ring2] | c15ccc7nn1.c16ncc8s1.c18ccccc1.C47=O.CO5.N46 |
CC1CCC(NC(=O)Cc2csc(NC(=O)C3CC3)n2)CC1 | 411379 | [C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][C][C][Ring2][Ring1][Branch1] | CC1CCC7CC1.c19csc6n1.C4(=O)C9.C58=O.C18CC1.N47.N56 |
CCOC1COC2(CCCN(Cc3scnc3C)C2)C1 | 1500440 | [C][C][O][C][C][O][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P] | C15COC2(CCCN6C2)C1.c17scnc1C.CC4.O45.C67 |
CCN1C(=O)NC(c2cccnc2)C(C(=O)OC)=C1C | 3395 | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P][C] | N14C(=O)NC5C(C3=O)=C1C.c15cccnc1.CC4.O3C |
O=S(=O)(NCc1cscn1)c1ccccc1F | 1664968 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S3(=O)c1ccccc1F.c14cscn1.N23.C24 |
CC(C)(C)c1nc(CNC(=O)N2CCC(C(N)=O)CC2)cs1 | 957285 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | N14CCC6CC1.c17nc8cs1.CC7(C)C.C34=O.C6(N)=O.C58.N35 |
Cc1cc(=O)oc2c1c(C)nn2-c1ccc(C(N)=O)cc1 | 1589865 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1cc(=O)oc2c1c(C)nn24.c14ccc3cc1.C3(N)=O |
CSc1ccc(NC(=O)NCCCc2nc(C)c(C)s2)cc1 | 1504073 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.c17nc(C)c(C)s1.C5CC7.C34=O.CS8.N36.N45 |
CC(C)CCNC(=O)Nc1ccc(-c2csnn2)cc1 | 666507 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.CC(C)CC5.c17csnn1.C34=O.N35.N46 |
COc1ccc(C(=O)N2CCN(C(C)CC#N)CC2)c(OC)c1 | 740896 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][Branch1][C][C][C][C][#N][C][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc7c5c1.N13CCN6CC1.C6(C)CC#N.C37=O.CO4.O5C |
Cc1cc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n[nH]1 | 1900561 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | C16CCCN4C1.c15cc(C)oc1C.Cc1cc6n[nH]1.C45=O |
O=C(OCc1nn(-c2ccccc2)c2c1CCC2)C1COCCO1 | 856065 | [O][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c16nn7c2c1CCC2.c17ccccc1.C15COCCO1.O=C35.O34.C46 |
Cc1cc(C)n2nc(C(=O)NCC(=O)N3CCCCC3)nc2n1 | 1831608 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc7nc2n1.N15CCCCC1.C6C5=O.C47=O.N46 |
CS(=O)(=O)N1CCC2OCCC2(C(=O)NCC2CC2)C1 | 1493811 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][C][Ring1][Branch1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][S] | N15CCC2OCCC26C1.CS5(=O)=O.C36=O.C17CC1.N34.C47 |
CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1C | 7399 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][Branch1][C][C][=C][Ring1][=N][C] | c16c5sc(C)c1C.C3(=O)C(C)(C)C.C26=O.CC4.O24.N35 |
CC(=O)N1CCc2cc(S(=O)(=O)NCCCO)ccc21 | 1619323 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][=C][C][=C][Ring1][=C][Ring1][P] | N13CCc2cc(S5(=O)=O)ccc21.C4CCO.CC3=O.N45 |
c1coc(CN(Cc2cnc3ccsc3c2)CC2CCCO2)c1 | 1743712 | [C][=C][O][C][Branch2][Ring1][O][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c19cnc2ccsc2c1.c1coc8c1.C17CCCO1.N456.C48.C59.C67 |
c1cc(-c2cscn2)cc(-n2ccnc2C2CC2)c1 | 910702 | [C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][C][Branch1][=N][N][C][=C][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c1cc3cc5c1.n13ccnc14.c15cscn1.C14CC1 |
Cc1nc(C)c(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c(=O)[nH]1 | 741686 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1nc(C)c5c(=O)[nH]1.c14cc6c[nH]c1=O.C5C3=O.C6(F)(F)F.N34 |
COCC(=O)NCC1CC2CCN1CC2CN1CCOCC1 | 585239 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | C17CC2CCN1CC28.N16CCOCC1.C4C3=O.CO4.N35.C57.C68 |
CCCCNC(=O)C1CC(=O)N(c2ccc(CC)cc2)C1 | 66310 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][Ring1][=C] | C15CC(=O)N7C1.c17ccc6cc1.CCCC4.C35=O.N34.C6C |
Cc1c(C(=O)NCc2cccs2)cnn1-c1ccncc1 | 1378599 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c5cnn17.c17ccncc1.c16cccs1.C35=O.N34.C46 |
CC(=O)Nc1ccc(-c2cc3cc(C)[nH]c(=O)n3c2)cc1 | 1766410 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Ring1][O][C][=C][Ring1][P] | c16cc2cc(C)[nH]c(=O)n2c1.c15ccc6cc1.CC4=O.N45 |
CCOc1ccc(NC(=O)NCc2ccc(OC)c(O)c2)cc1F | 1670409 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][F] | c16ccc9cc1F.c1%10ccc7c(O)c1.C34=O.CC5.O56.N39.N48.C8%10.O7C |
CC1(C(=O)Nc2nncs2)CCCN1C(=O)c1ccccc1 | 1206622 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC16CCCN14.c17ccccc1.c15nncs1.C36=O.C47=O.N35 |
O=C(Cn1ncc2c(N3CCCC3)ncnc21)Nc1ccccc1 | 876386 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17ncc2c5ncnc21.c16ccccc1.N15CCCC1.O=C4C7.N46 |
CC1(C(N)=O)CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 | 1028828 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][O][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCO2.CC15CN4CCO1.C5(N)=O.C46=O |
COc1ccc(F)cc1S(=O)(=O)NC1CCCCC1C | 96822 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | c12ccc(F)cc1S3(=O)=O.C14CCCCC1C.CO2.N34 |
CCCNC(=O)CSc1nnc(-c2ccco2)n1N | 112785 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N] | c16nnc7n1N.c17ccco1.C3(=O)C5.CCC4.N34.S56 |
CCC(C)NC(=O)COc1cc(C)nc(-c2ccc(F)cc2)n1 | 867100 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cc(C)nc7n1.c17ccc(F)cc1.CCC6C.C3(=O)C4.N36.O45 |
Cc1cccc(CN(C(=O)CSc2nc(C)n[nH]2)C2CC2)c1 | 1206221 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c18nc(C)n[nH]1.C3(=O)C5.N346.C16CC1.C47.S58 |
CCOc1ccccc1-c1cn(-c2cc(N)ccc2C)nn1 | 1086292 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][N][=N][Ring1][=N] | c15cc(N)ccc1C.c14ccccc16.c16cn5nn1.CC3.O34 |
COC(=O)CC(C)NC(=O)Cc1n[nH]c2ccccc12 | 1018244 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16n[nH]c2ccccc12.C3(=O)CC5C.C4(=O)C6.CO3.N45 |
CCn1cnnc1SCC(=O)Nc1cccc(C)c1 | 162579 | [C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14cccc(C)c1.n15cnnc16.C3C2=O.CC5.S36.N24 |
Cn1c2c(c3cccc(Br)c31)C(=O)CC2 | 1124321 | [C][N][C][=C][Branch1][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Ring1][=N] | Cn1c2c(c3cccc(Br)c31)C(=O)CC2 |
N#Cc1ccccc1OCCN1CCOC(Cn2cncn2)C1 | 958798 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N] | N#Cc1ccccc14.N15CCOC7C1.n16cncn1.C3C5.O34.C67 |
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccc(F)c1 | 134248 | [O][=C][Branch2][Ring1][Ring1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15cnc2ccccc2c1=O.c14cccc(F)c1.O=C3CCC5.N34 |
O=C(CCOc1ccccc1)Nc1c[nH]c(=O)[nH]c1=O | 182931 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14ccccc1.O=C2CC3.O34.N25 |
Cc1cc(C(=O)Nc2cc[nH]n2)c2c(C)nn(C)c2n1 | 1661446 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc5c2c(C)nn(C)c2n1.c14cc[nH]n1.C35=O.N34 |
Cc1ccc(CN(C)C(=O)NCc2cscn2)cc1 | 725848 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc8cc1.c17cscn1.N35C.C34=O.C58.N46.C67 |
CCOc1ccc(F)c(C(=O)N(Cc2cccs2)C2CC2)c1F | 1734209 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][F] | c15ccc(F)c8c1F.c19cccs1.C38=O.N367.C17CC1.CC4.O45.C69 |
Cc1ccc(OCCN(C)C(=O)c2ccccc2F)cc1 | 497802 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17ccccc1F.C4C6.N36C.C37=O.O45 |
C=CCn1nc2n(c(=O)c1=O)CCN2c1ccc(OC)cc1 | 1604820 | [C][=C][C][N][N][=C][N][Branch1][=Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][C][N][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | n15nc2n(c(=O)c1=O)CCN24.c14ccc3cc1.C=CC5.O3C |
Cn1nnc(C(O)CNCc2ccc(Cl)cc2)n1 | 310134 | [C][N][N][=N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][P] | c16ccc(Cl)cc1.Cn1nnc5n1.C5(O)C3.N34.C46 |
COCCn1c(=NC(C)=O)sc2cccc(Cl)c21 | 87232 | [C][O][C][C][N][C][=Branch1][#Branch1][=N][C][Branch1][C][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][=C] | n14c(=NC(C)=O)sc2cccc(Cl)c21.C3C4.CO3 |
CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3)n2)c1C | 112435 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Ring2][C] | n15c(C)cc4c1C.n16nnc7n1.c17ccccc1.C4(=O)C6.CC5 |
Cc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1C | 1921650 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Ring1][O][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.N14CCN3CC1.C3(=O)C(C)O.C45 |
CC(C)C(C#N)NC(=O)CCCOc1ccccc1 | 974823 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C5C#N.C2(=O)CCC3.c14ccccc1.N25.O34 |
O=C(CCC1CCCO1)N1CCC(Nc2cccnn2)CC1 | 989623 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.c14cccnn1.O=C3CC6.C16CCCO1.N45 |
O=C(c1ncc[nH]1)N1CCCCC1CCc1cccc(O)c1 | 915017 | [O][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | N12CCCCC14.c15cccc(O)c1.c13ncc[nH]1.O=C23.C4C5 |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)CCC(C)C)cc1 | 248982 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c15ccc(S4(=O)=O)cc1.C3(C)CCC(C)C.CC2=O.N25.N34 |
COC(=O)C1CCc2c([nH]c(=O)n2CC(F)(F)F)C1 | 1109665 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][Branch2][Ring1][C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] | C14CCc2c([nH]c(=O)n25)C1.C5C(F)(F)F.C34=O.CO3 |
COc1ccc(CNC(=O)NCC(O)c2ccc3c(c2)CCO3)cc1 | 1400437 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c1%10ccc2c(c1)CCO2.c16ccc9cc1.C8C%10O.C45=O.CO6.C79.N47.N58 |
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