SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC(C)C#N)C(=O)c1cc2ccccc2s1 | 1647418 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16cc2ccccc2s1.C5C(C)C#N.N345.C36=O.CC4 |
COCc1nc(C(=O)N(C)c2cccc3ncccc23)cs1 | 1358498 | [C][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c16cccc2ncccc12.c18nc7cs1.C47=O.N46C.CO5.C58 |
Cc1cc(C)nc(NC(=O)COc2ccc3c(c2)OCO3)n1 | 821617 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCO2.Cc1cc(C)nc7n1.C4(=O)C5.N47.O56 |
CC(=O)N(C)c1cccc(NC(=O)Cc2ccc[nH]2)c1 | 1737579 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][#C] | c15cccc6c1.c17ccc[nH]1.C4(=O)C7.CC3=O.N35C.N46 |
CCn1cc(CNC(=O)c2cc(COc3ccccc3)[nH]n2)c(C)n1 | 910443 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | n19cc%11c(C)n1.c18cc%10[nH]n1.c16ccccc1.C48=O.CC9.C7%11.N47.C5%10.O56 |
Cc1c(C)c(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1C | 1525252 | [C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1c(C)c(C)c(S4(=O)=O)c(C)c1C.N14Cc2cncnc2C1 |
COc1cc2c(cc1CNC(=O)c1cc(C(C)C)nn1C)OCCO2 | 879797 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][O][C][C][O][Ring2][Ring1][Branch1] | c14cc2c(cc18)OCCO2.c16cc7nn1C.C36=O.C7(C)C.CO4.C58.N35 |
COc1cc(-c2noc(COc3ccccc3OC)n2)ccn1 | 1050764 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][#C][=C][C][=N][Ring2][Ring1][Branch1] | c15cc9ccn1.c16ccccc17.c19noc8n1.CO5.C48.O46.O7C |
CCCCS(=O)(=O)NCC(=O)N(C)c1cccc(C)c1 | 1374693 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | CCCCS4(=O)=O.c15cccc(C)c1.C3C2=O.N25C.N34 |
Cc1noc(-c2ccc(-n3ncc(C(=O)NC4CC4)c3C)nc2)n1 | 1855856 | [C][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][O][C][N][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c19ccc8nc1.n18ncc7c1C.Cc1noc9n1.C57=O.C16CC1.N56 |
O=C(Cc1cn2ccsc2n1)NCCCOC1CCCCC1 | 372407 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c17cn2ccsc2n1.C15CCCCC1.O=C3C7.C6CC4.N36.O45 |
O=C(NCc1cc(-c2ccccc2)on1)c1ccco1 | 1609619 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c16cc7on1.c17ccccc1.c15ccco1.O=C35.N34.C46 |
Cc1ccccc1-n1ncc2c(N3CCC(C)CC3)ncnc21 | 1616056 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][S] | n15ncc2c4ncnc21.Cc1ccccc15.N14CCC(C)CC1 |
Cc1ccc(NC(=O)N2CC(c3nc(-c4cccs4)no3)C2)cc1 | 697296 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c19nc8no1.N16CC9C1.c18cccs1.C56=O.N57 |
CC(c1ccccc1F)N(C)C(=O)c1ccccc1F | 498363 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c14ccccc1F.CC35.N23C.C24=O |
CC1CC1C(=O)NCc1cccnc1Oc1cccc(F)c1 | 580012 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccnc13.c14cccc(F)c1.CC1CC16.C26=O.N25.C57.O34 |
O=C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1 | 788816 | [O][=C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | c14ccc(Cl)c(Cl)c1.O=C1CCN3CC1.C3(=O)C4 |
CC(C)C(=O)Nc1cccc(NC(=O)c2ccc[nH]2)c1 | 1057512 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][=C] | c15cccc6c1.CC(C)C3=O.c17ccc[nH]1.C47=O.N35.N46 |
CC(C)(C)c1cnc(COC(=O)c2ccn3cncc3c2)o1 | 1483689 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][O][Ring2][Ring1][C] | c16ccn2cncc2c1.c17cnc8o1.CC7(C)C.C46=O.C58.O45 |
CC(C)c1nc(CN(C)C(=O)CCn2cnnn2)no1 | 1240447 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][=N][O][Ring1][P] | c16nc7no1.C3(=O)CC5.n15cnnn1.CC6C.N34C.C47 |
Cc1ccn2c(=NC(=O)CCNC(=O)c3ccsc3)[nH]nc2c1 | 1729750 | [C][C][C][=C][N][C][=Branch2][Ring1][Ring2][=N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][NH1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c(=NC(=O)CC5)[nH]nc2c1.c16ccsc1.C46=O.N45 |
CCOCC1CCCN(C(=O)COc2ccccc2Cl)C1 | 1866690 | [C][C][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][P] | C18CCCN3C1.c17ccccc1Cl.C3(=O)C6.CC4.O45.C58.O67 |
CCCCc1cc(NC(=O)c2ccc3c(c2)OCO3)[nH]n1 | 1853825 | [C][C][C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][NH1][N][=Ring1][P] | c16ccc2c(c1)OCO2.c17cc5[nH]n1.CCCC7.C46=O.N45 |
CCCc1ccc(S(=O)(=O)Nc2ccc(CC(N)=O)cc2)cc1 | 259542 | [C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S3(=O)=O)cc1.c14ccc6cc1.C6C(N)=O.CCC5.N34 |
Cc1cc(C(=O)NCc2cnn(C)c2)c(C)n1C(C)c1ccccc1 | 739151 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][S][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc5c(C)n16.c17cnn(C)c1.c18ccccc1.C35=O.C68C.N34.C47 |
CCCCn1nc(C(=O)NCC(C)c2cccs2)ccc1=O | 1185853 | [C][C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c17cccs1.CCCC6.C4C7C.C35=O.N34 |
CNC(=O)C1(NC(=O)c2ccnc(NC)c2)CCCCC1 | 1928499 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][N][C][=C][Ring1][Branch2][C][C][C][C][C][Ring1][P] | C157CCCCC1.c18ccnc6c1.C37=O.C48=O.CN3.N45.N6C |
COc1ccc(Br)c(C(=O)NCc2nc(C)cs2)c1 | 497934 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][P] | c14ccc(Br)c6c1.c17nc(C)cs1.C36=O.CO4.N35.C57 |
COc1ccc(F)c(NC(=O)CNS(C)(=O)=O)c1 | 1304880 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S] | c13ccc(F)c6c1.C2(=O)C4.S5(C)(=O)=O.CO3.N26.N45 |
CCC(O)C(=O)N1CCC2(CCC(=O)N(C3CCOCC3)C2)CC1 | 1423290 | [C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCC2(CCC(=O)N5C2)CC1.CCC(O)C4=O.C15CCOCC1 |
CCN(Cc1cccc(C)c1)C(=O)CNC(=O)C1CCCC1 | 642881 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c18cccc(C)c1.C17CCCC1.C2(=O)C6.N245.C37=O.CC4.C58.N36 |
CCCS(=O)(=O)c1ccc(C)cc1C(=O)OCC | 1252824 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C] | CCCS(=O)(=O)c1ccc(C)cc14.C24=O.O23.C3C |
Cc1cc(C)c(NC(=O)COc2ccc(-n3cnnn3)cc2)c(C)c1 | 30503 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c7c(C)c1.c16ccc8cc1.n18cnnn1.C4(=O)C5.N47.O56 |
CC(CNC(=O)NCCc1nnc2n1CCCCC2)Cn1cccn1 | 1840452 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c18nnc2n1CCCCC2.CC(C5)C7.n17cccn1.C34=O.C6C8.N35.N46 |
COc1ccc(C(=O)CCC(=O)NC2CCCC2)cc1Cl | 714372 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl] | c14ccc6cc1Cl.C6(=O)CCC3=O.C15CCCC1.CO4.N35 |
CS(=O)(=O)N1CC2CCC(C1)N(C(=O)c1ccc(C#N)nc1)C2 | 1453087 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][Ring1][P] | N14CC2CCC(C1)N3C2.c15ccc(C#N)nc1.CS4(=O)=O.C35=O |
COC(=O)c1ccc(C2CC(O)=Nc3c2c(=O)n(C)c(=O)n3C)cc1 | 336040 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | c15ccc(C2CC(O)=Nc3c2c(=O)n(C)c(=O)n3C)cc1.C45=O.CO4 |
COc1ccc(CC(=O)NCc2nc(C)sc2C)cc1F | 1317677 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][F] | c14ccc7cc1F.c16nc(C)sc1C.C7C3=O.CO4.N35.C56 |
CC(C)NC(=O)NCc1ccc(C(=O)OCC2CC2)cc1 | 802268 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c1%11ccc9cc1.CC7C.C45=O.C39=O.C1%10CC1.N47.N58.C8%11.O36.C6%10 |
COC(=O)C(CC(C)C)NC(=O)NCc1ccc(Cl)cc1 | 113258 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C5CC(C)C.c17ccc(Cl)cc1.C34=O.CO2.N35.N46.C67 |
CN(Cc1cnn(C)c1)C(=O)c1ccc2c(c1)NC(=O)CS2 | 378359 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CS2.c16cnn(C)c1.CN34.C35=O.C46 |
CC1CCN(C(=O)C2CC2c2cccc(F)c2)C(C)C1 | 1715153 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | CC1CCN3C(C)C1.c15cccc(F)c1.C14CC15.C34=O |
COc1ccccc1OCC#CCNS(=O)(=O)C(C)C | 1399545 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c13ccccc14.S6(=O)(=O)C(C)C.C2C#CC5.CO3.O24.N56 |
Cc1occc1C(=O)N1CC(C)N(C(=O)c2ccoc2C)CC1C | 61127 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][#C][C] | N13CC(C)N4CC1C.Cc1occc15.c16ccoc1C.C35=O.C46=O |
COc1ccc2c(=O)c(C(=O)N(C)Cc3cc(C)on3)c[nH]c2c1 | 1133918 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2c(=O)c7c[nH]c2c1.c18cc(C)on1.C47=O.N46C.CO5.C68 |
COc1ccc2c(c1)OCC(Cc1cccc(NC(C)=O)c1)C2 | 1472095 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c14ccc2c(c1)OCC6C2.c17cccc5c1.C3(C)=O.CO4.C67.N35 |
COC(=O)CCC(=O)Nc1cccc(C(N)=O)c1 | 1585524 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | C2(=O)CCC3=O.c14cccc5c1.C5(N)=O.CO2.N34 |
COCCCOC(=O)c1cccc(-c2ccoc2)c1 | 1910938 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.c17ccoc1.C4CC5.C36=O.CO4.O35 |
CSc1ncccc1C(=O)Nc1c(C)cc(C)cc1C | 269303 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c13c(C)cc(C)cc1C.c15ncccc14.C24=O.CS5.N23 |
CCOCCOC(C)C(=O)N=c1[nH]nc(-c2ccco2)[nH]1 | 853929 | [C][C][O][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][=C][NH1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][Ring1][#Branch2] | C6(C)C(=O)N=c1[nH]nc7[nH]1.c17ccco1.C4C5.CC3.O34.O56 |
O=C(OCCc1c[nH]nc1C(F)(F)F)C1CCOc2ccccc21 | 1160692 | [O][=C][Branch2][Ring1][Ring1][O][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3C1CCOc2ccccc21.c16c[nH]nc15.C5(F)(F)F.C4C6.O34 |
Cc1ccccc1S(=O)(=O)N(C)c1ccc(F)c(N)c1 | 426883 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | Cc1ccccc1S2(=O)=O.c13ccc(F)c(N)c1.N23C |
O=C(Cc1cn2c(nc1=O)SCC2)NCC(=O)Nc1ccccc1 | 1167331 | [O][=C][Branch2][Ring1][C][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][S][C][C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cn2c(nc1=O)SCC2.c16ccccc1.O=C3C7.C5C4=O.N35.N46 |
COc1nc(N)nn1C(=O)c1ccc(N(C)C)cc1F | 1552667 | [C][O][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][F] | c12nc(N)nn1C4=O.c14ccc3cc1F.N3(C)C.CO2 |
N#CC1CN(C(=O)C2(C#N)CCCC2)CCN1Cc1ccccc1 | 1073716 | [N][#C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC1CN3CCN14.C15(C#N)CCCC1.c16ccccc1.C35=O.C46 |
Cc1nc2cc(NC(=O)c3ccc(OCC(F)F)nc3)ccc2o1 | 1379514 | [C][C][=N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2cc7ccc2o1.c18ccc6nc1.C5C(F)F.C48=O.N47.O56 |
CN(C)c1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)cn1 | 1567473 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | N13CCNC(=O)C16.c14ccc5cn1.c17ccccc1.CN4C.C35=O.C67 |
Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCCCC4)ncc3c2c1 | 148205 | [C][C][=C][C][=C][NH1][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=C][C][=Ring1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2[nH]c3c(=O)n6ncc3c2c1.N15CCCCC1.C6C5=O |
CCN(Cc1cccc(NCC=Cc2ccc(C#N)cc2)c1)C(C)=O | 1351296 | [C][C][N][Branch2][Ring1][=N][C][C][=C][C][=C][C][Branch1][P][N][C][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C][C][Branch1][C][C][=O] | C=8c1ccc(C#N)cc1.c19cccc7c1.N345.C6C=8.C3(C)=O.CC4.C59.N67 |
CCOC(=O)NCCC(=O)NC(C)(C)c1nc(C)c(C)s1 | 1123278 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c18nc(C)c(C)s1.C6CC4=O.C78(C)C.C23=O.CC5.O25.N36.N47 |
CCc1nc(C)c(C(=O)N(CC)Cc2ccc3c(c2)OCO3)s1 | 718271 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c19ccc2c(c1)OCO2.c18nc(C)c7s1.C47=O.N456.CC8.C5C.C69 |
CCn1cnnc1CNC(=O)NCC(O)c1ccccc1OC | 555950 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c19ccccc14.n17cnnc18.C6C9O.C23=O.CC7.C58.N25.N36.O4C |
Cn1cc(NC(=O)CCCc2cc(F)ccc2F)c(=O)n(C)c1=O | 1392920 | [C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1cc4c(=O)n(C)c1=O.c15cc(F)ccc1F.C3(=O)CCC5.N34 |
OC1=Nc2c(ncn2-c2cccc(Cl)c2)C(c2ccsc2)C1 | 476200 | [O][C][=N][C][=C][Branch1][P][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1] | OC1=Nc2c(ncn23)C(c2ccsc2)C1.c13cccc(Cl)c1 |
COc1cccc(C(C#N)CC(=O)NC(C)(C)C)c1 | 786939 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][P] | c13cccc5c1.C5(C#N)CC2=O.C4(C)(C)C.CO3.N24 |
Cc1ccc(CCC(=O)N2CCCC(n3cncn3)C2)c(C)c1 | 987559 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c(C)c1.N14CCCC6C1.C5CC4=O.n16cncn1 |
CCc1cc(N(C)C2CCCCC2)n2nc(C(=O)OC)nc2n1 | 650040 | [C][C][C][C][=C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][=C][Ring1][=Branch2][N][=Ring2][Ring1][Branch1] | c17cc4n2nc6nc2n1.C15CCCCC1.N45C.C36=O.CC7.O3C |
CCN(CC)C(=O)C1CCN(Cc2cnc(C(C)(C)C)s2)CC1 | 1433358 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][C][Ring1][S] | C17CCN6CC1.c18cnc9s1.C9(C)(C)C.N345.C37=O.CC4.C5C.C68 |
CCNC(=O)CCC(=O)c1c(C)c(C)cc(C)c1C | 705200 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C] | c14c(C)c(C)cc(C)c1C.C2(=O)CCC4=O.CC3.N23 |
CC1CN(S(=O)(=O)c2c[nH]c(C(C)C)n2)c2ccccc2S1 | 1313444 | [C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | CC1CN3c2ccccc2S1.S3(=O)(=O)c1c[nH]c4n1.C4(C)C |
CCCCCNC(=O)C1CC(=O)N(c2cc(C)ccc2OC)C1 | 191512 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][#C] | c17cc(C)ccc14.C16CC(=O)N7C1.CCCCC5.C36=O.N35.O4C |
Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2C#N)CC1 | 646999 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C] | c14cccc(F)c1C#N.Cc1ccccc16.C15CCN4CC1.C36=O.N35 |
CCOC(=O)CC(C)n1cc(-c2ccccc2)cn1 | 751670 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][O] | C3(=O)CC5C.n15cc6cn1.c16ccccc1.CC4.O34 |
CC(C)N(CC(N)=O)C(=O)CCC(=O)c1cccs1 | 1187221 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)CCC5=O.c15cccs1.C4C(N)=O.CC3C.N234 |
Cc1ccc(Cn2cc(NC(=O)c3ccn(C)n3)cn2)cc1 | 1805810 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.n17cc5cn1.c16ccn(C)n1.C46=O.C78.N45 |
Cc1ccc(CN(C)C(=O)COc2nnc3ccccn23)c(C)c1 | 1458282 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c16nnc2ccccn12.Cc1ccc8c(C)c1.C4(=O)C5.N47C.C78.O56 |
COC1CCCC(OC(=O)CCc2cnn(-c3ccccc3)c2)C1 | 963417 | [C][O][C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring2][Ring1][=Branch1] | C15CCCC6C1.c17cnn8c1.c18ccccc1.C4(=O)CC7.CO5.O46 |
CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc(F)cc(C#N)c1 | 1035299 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c15cc(F)cc(C#N)c1.c16ccc7cc1.n17cccn1.CN34.C35=O.C46 |
CCC(=O)N1CCN(C(=O)Nc2cccc(OC3CCCC3)c2)CC1 | 944747 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Branch1] | N14CCN5CC1.c19cccc8c1.C17CCCC1.CCC4=O.C56=O.N69.O78 |
Cc1ccsc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | 193361 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCC7CC1.Cc1ccsc16.c15ccccc1.C36=O.C47=O.N45 |
CC(Sc1nc(CC2CCCC2)n[nH]1)C(=O)NC(C)(C)C | 440973 | [C][C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][=N][NH1][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18nc6n[nH]1.CC5C3=O.C17CCCC1.C4(C)(C)C.S58.C67.N34 |
CCOC(=O)c1ccc2c(c1)ncc1c(O)n[nH]c12 | 1642419 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][Ring1][O] | c15ccc2c(c1)ncc1c(O)n[nH]c12.C35=O.CC4.O34 |
CCC(C)(NC(=O)c1scnc1C1CC1)c1nccs1 | 1354803 | [C][C][C][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][S][Ring1][Branch1] | c14scnc16.CCC35C.c15nccs1.C24=O.C16CC1.N23 |
Cc1[nH]ncc1CCCNC(=O)CCc1cnn(C)c1C | 1332142 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c15cnn(C)c1C.Cc1[nH]ncc14.C2(=O)CC5.C4CC3.N23 |
NC(=O)COc1ccc(C(=O)OCc2nccs2)cc1 | 670526 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c18nccs1.NC(=O)C4.C37=O.O46.O35.C58 |
CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1 | 629746 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(C#N)cc1.CCC(CC)C3=O.N13CCC7CC1.C45=O.N47.N56 |
CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccn(C)n2)ccc1Cl | 238221 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | S4(=O)(=O)c1cc6ccc1Cl.c15ccn(C)n1.CN4C.C36=O.N35 |
CCCN(CCc1cccc(F)c1)C(=O)C1COCCO1 | 1203248 | [C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1] | c16cccc(F)c1.C15COCCO1.CCC3.N234.C4C6.C25=O |
O=C(CNC(=O)c1ccncc1)NCc1cccc(F)c1 | 1643484 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c16ccncc1.O=C2C4.C36=O.N34.N25.C57 |
COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC | 1762606 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc6cc15.c17ccc(O)cc1O.c16nc7cs1.CO4.O5C |
CC(C)(C)c1csc(CCNCc2cccnc2)n1 | 1646788 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch1][=N][C][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][#C] | c15csc6n1.c17cccnc1.CC5(C)C.C6C3.N34.C47 |
Cc1ccsc1C1CCN(C(=O)c2cc(C(C)C)n[nH]2)CC1O | 918784 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][C][Ring1][S][O] | C16CCN3CC1O.Cc1ccsc16.c14cc5n[nH]1.C34=O.C5(C)C |
COc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)ncn1 | 1357642 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][C][=N][Ring2][Ring1][Ring2] | c15cc6ncn1.c17ccc8cc1.n18ccnn1.C47=O.CO5.N46 |
CCc1nc2n(n1)CCCC2NC(=O)c1ccc2c(c1)CCCC2 | 1304185 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c15nc2n(n1)CCCC2N3.c14ccc2c(c1)CCCC2.C34=O.CC5 |
CC(=O)c1ccccc1NC(=O)C(C)Oc1ccc(C#N)cc1 | 268981 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.c16ccccc15.C2(=O)C3C.CC6=O.N25.O34 |
Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1 | 14381 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | C4(=O)CCS(=O)(=O)c1cccc2nonc12.Cc1ccc5cc1.N45 |
Cc1ccc(C(=O)CSc2nnc(NC3CC3)s2)s1 | 155810 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][Ring1][=Branch2][S][Ring2][Ring1][C] | Cc1ccc7s1.c18nnc5s1.C7(=O)C4.C16CC1.S48.N56 |
COCCOc1ccc(-c2nc(C(=O)N(C)C(C)C)cs2)cc1 | 454873 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][S][Ring1][N][C][=C][Ring2][Ring1][C] | c16ccc9cc1.c19nc8cs1.C4C5.C38=O.N37C.C7(C)C.CO4.O56 |
CCOC(=O)c1cnn2ccc(NC(=O)Cc3ccc(F)cc3)cc12 | 1283404 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=Ring2][Ring1][Ring2][Ring1][P] | c18cnn2ccc7cc12.c19ccc(F)cc1.C5(=O)C9.C48=O.CC6.O46.N57 |
Cc1cc(C(=O)Nc2cc(C#N)ccc2Cl)c2cnn(C)c2n1 | 1306283 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Cl][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2cnn(C)c2n1.c14cc(C#N)ccc1Cl.C35=O.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.