SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-n2cc(C(=O)NC3CCCCC3)ccc2=O)cc1 | 1511219 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | n18cc7ccc1=O.c15ccc8cc1.C16CCCCC1.C47=O.CO5.N46 |
CCOCc1ccccc1CNC(=O)NCc1ccccc1Cl | 1810586 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc19.c1%10ccccc1Cl.C23=O.CC4.O45.C58.C69.N26.N37.C7%10 |
CCNC(=O)c1ccc(NC(=O)NC2CCN(C3CC3)C2=O)cc1 | 1465429 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | c1%10ccc8cc1.C19CCN%11C1=O.C4%10=O.C56=O.C1%11CC1.CC7.N47.N58.N69 |
COc1ccc(-c2noc(CNC(=O)c3ccccc3F)n2)cc1 | 98856 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c17ccccc1F.c19noc8n1.C47=O.CO5.C68.N46 |
CC(C)c1csc(CCNS(=O)(=O)c2ccc(F)cc2)n1 | 560266 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(F)cc1.c15csc6n1.CC5C.C6C3.N34 |
NC(=O)CN1CCN(Cc2nc(-c3cccs3)no2)CC1 | 751748 | [N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P] | N14CCN5CC1.c16nc7no1.c17cccs1.NC(=O)C4.C56 |
O=C(Cc1ccc(F)cc1)N1CCn2c(nnc2C2CC2)C1 | 1025444 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N] | N13CCn2c5nnc2C1.c14ccc(F)cc1.O=C3C4.C15CC1 |
O=C(Nc1ccc(Br)cc1O)C1COCCO1 | 1880412 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][O][C][C][O][Ring1][=Branch1] | c13ccc(Br)cc1O.C14COCCO1.O=C24.N23 |
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccon1 | 258963 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][=C][O][N][=Ring1][Branch1] | C126CC3CC(CC(C3)C1)C2.c15ccon1.O=C4C6.N45 |
CCCNC(=O)c1ccc(NC(=O)NC(C)C(C)CO)cc1 | 1164359 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][O][C][=C][Ring1][S] | c18ccc7cc1.C6(C)C(C)CO.CCC5.C28=O.C34=O.N25.N37.N46 |
CCCNC(=O)CCNC(=O)c1ccc(-n2ccnn2)cc1 | 1349226 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.C3(=O)CC6.n18ccnn1.CCC5.C47=O.N35.N46 |
COCCS(=O)(=O)N1CCc2c(N)cccc2C1 | 577039 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2c(N)cccc2C1.C3CS4(=O)=O.CO3 |
CCOc1ccc(C(C)(C)CO)cc1NC(C)=O | 1532323 | [C][C][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][O][N][C][Branch1][C][C][=O] | c14ccc6cc15.C6(C)(C)CO.C2(C)=O.CC3.O34.N25 |
Nn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nncc1=O | 1883714 | [N][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=N][N][=C][C][Ring2][Ring1][Ring2][=O] | c15ccc(F)c(F)c1F.Nn1c6nncc1=O.C4C3=O.S46.N35 |
O=C(COC(=O)c1cccc(F)c1)NC1CCCc2ccccc21 | 74799 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N4C1CCCc2ccccc21.c16cccc(F)c1.O=C4C5.C36=O.O35 |
COc1cccc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)c1 | 599464 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1] | C3(=O)CC6(O)C(F)(F)F.c14cccc5c1.c16nccn1C.CO4.N35 |
CCN1CC(C(=O)Nc2cc(F)c(F)c(F)c2)CC1=O | 1182963 | [C][C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][Ring1][P][=O] | c14cc(F)c(F)c(F)c1.N16CC5CC1=O.C35=O.CC6.N34 |
Cc1cc(C)c(C(=O)Nc2ccc(Cn3ccnc3C)cc2)c(=O)[nH]1 | 922430 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1cc(C)c6c(=O)[nH]1.c15ccc8cc1.n17ccnc1C.C46=O.N45.C78 |
CC1CCCC(NC(=O)c2cccc(C#N)c2)C1C | 130136 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][P][C] | CC1CCCC4C1C.c15cccc(C#N)c1.C35=O.N34 |
O=C(CCNC(=O)c1scnc1C1CC1)NC1CCCCC1 | 1348915 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c16scnc17.C15CCCCC1.O=C2CC4.C36=O.C17CC1.N34.N25 |
CCc1nnc(NC(=O)c2ccccc2NC(C)=O)s1 | 1850137 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][S][Ring2][Ring1][C] | c17ccccc16.c18nnc5s1.C37=O.C4(C)=O.CC8.N35.N46 |
CC1=CC(C)=NC1C(=O)N1CCC(CC(=O)N2CCCCC2)CC1 | 853571 | [C][C][=C][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | CC1=CC(C)=NC15.N13CCC6CC1.N14CCCCC1.C6C4=O.C35=O |
COc1ccc(S(=O)(=O)Nc2ccc3[nH]c(C)cc3c2)cc1OC | 419266 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc(S6(=O)=O)cc15.c17ccc2[nH]c(C)cc2c1.CO4.N67.O5C |
CCCCCNC(=O)CSc1ncc(C#N)c(N)n1 | 159733 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2] | c15ncc(C#N)c(N)n1.CCCCC3.C2(=O)C4.N23.S45 |
CC1(C)Cc2nc3sc4c(=O)n(CC(N)=O)cnc4c3cc2CO1 | 13804 | [C][C][Branch1][C][C][C][C][=N][C][S][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=N][C][=Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][O][Ring2][Ring1][#Branch1] | CC1(C)Cc2nc3sc4c(=O)n5cnc4c3cc2CO1.C5C(N)=O |
CC1CCN(C(=O)CCc2ccco2)c2ccccc2S1 | 983144 | [C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | CC1CCN3c2ccccc2S1.C3(=O)CC4.c14ccco1 |
O=C1CC(CC(=O)N2CCCCC2)c2ccc(Cl)cc21 | 795862 | [O][=C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | O=C1CC(CC3=O)c2ccc(Cl)cc21.N13CCCCC1 |
CN(C)C(=O)COC1CCC2C1OCCN2Cc1cccs1 | 1489605 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | C15CCC2C1OCCN26.c17cccs1.C3(=O)C4.CN3C.O45.C67 |
Cn1c(Cc2ccc(F)cc2)nc2ccccc2c1=O | 1651677 | [C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | Cn1c3nc2ccccc2c1=O.c14ccc(F)cc1.C34 |
Cc1csc(=O)n1CC(=O)Oc1ccc(F)cc1Br | 637731 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c13ccc(F)cc1Br.Cc1csc(=O)n14.C4C2=O.O23 |
C#CCNc1cc(NC(=O)OC(C)(C)C)ccc1F | 1280683 | [C][#C][C][N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][F] | c16cc7ccc1F.C4(C)(C)C.C#CC5.C23=O.N56.N37.O24 |
CCOC(=O)Cc1csc(NS(=O)(=O)c2cccs2)n1 | 63739 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=C] | S5(=O)(=O)c1cccs1.c17csc6n1.C3(=O)C7.CC4.O34.N56 |
COc1ccccc1CNC(=O)Cn1ncc(N2CCCC2)cc1=O | 1451336 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Ring1][O][=O] | n17ncc6cc1=O.c14ccccc18.N16CCCC1.C3(=O)C7.CO4.C58.N35 |
COc1ccc(C(=O)OCc2nc(N)c3ccccc3n2)cc1 | 188640 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18nc(N)c2ccccc2n1.c16ccc7cc1.C47=O.CO6.O45.C58 |
CCN(CCC(=O)OC)C(=O)Cn1cccnc1=O | 500512 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O] | n16cccnc1=O.C5CC2=O.C3(=O)C6.N345.CC4.O2C |
Nc1cc(F)ccc1NC(=O)CCOc1ccccc1 | 1794531 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cc(F)ccc15.c14ccccc1.C2(=O)CC3.N25.O34 |
NS(=O)(=O)CCCNC(=O)c1ccc(-c2ccccc2F)o1 | 1274104 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N] | NS(=O)(=O)CCC4.c16ccccc1F.c15ccc6o1.C35=O.N34 |
O=C(c1ccc2c(c1)CCC2)N(Cc1ccccc1)Cc1ccco1 | 409886 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc2c(c1)CCC2.c18ccccc1.c17ccco1.O=C36.N345.C48.C57 |
Cc1nc(C2CCCN(C(=O)CCc3ccc(C4CC4C)o3)C2)no1 | 1010140 | [C][C][=N][C][Branch2][Ring2][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][C][Ring1][Ring1][C][O][Ring1][=Branch2][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][Branch2] | C17CCCN5C1.Cc1nc7no1.c16ccc8o1.C5(=O)CC6.C18CC1C |
COC1CCN(C(=O)c2cc3ccccc3o2)C2CCOC12 | 1514538 | [C][O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][O][C][Ring2][Ring1][Ring2][Ring1][Branch1] | C15CCN4C2CCOC12.c16cc2ccccc2o1.C46=O.CO5 |
Cc1cc(CN2CCN(Cc3cccc(C)n3)C(CCO)C2)[nH]n1 | 320651 | [C][C][C][=C][Branch2][Ring1][=N][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Branch1][Ring2][C][C][O][C][Ring1][P][NH1][N][=Ring2][Ring1][#Branch1] | N14CCN5C6C1.c18cccc(C)n1.Cc1cc7[nH]n1.C6CO.C47.C58 |
Cc1ccsc1C(=O)N1CCC2(CCCN(CC3CC3)C2=O)C1 | 1418040 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][C][Ring1][#C] | N14CCC2(CCCN6C2=O)C1.Cc1ccsc15.C45=O.C17CC1.C67 |
CCOc1ccc(CNC(=O)c2cn[nH]c2-c2ccccc2)cc1 | 1698348 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c17cn[nH]c19.c19ccccc1.C37=O.CC4.O45.C68.N36 |
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cccc(CC#N)c3)cc2)n1 | 1688649 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] | Cc1cc(=O)[nH]c8n1.c18ccc5cc1.c16cccc7c1.C46=O.C7C#N.N45 |
CC(C)NC(=O)COC(=O)COc1ccc(Cl)c(Cl)c1 | 1630976 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C3(=O)C4.C2(=O)C5.CC7C.N37.O24.O56 |
CC(C)Oc1ccccc1NC(=O)NCCC(=O)N1CCCCC1 | 618816 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16ccccc18.N14CCCCC1.C7CC4=O.CC5C.C23=O.O56.N28.N37 |
Cc1ccc2c(c1)SC(C(=O)NCCNc1ncccn1)C2 | 626844 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C] | Cc1ccc2c(c1)SC7C2.c16ncccn1.C37=O.C4C5.N34.N56 |
CC(C)OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O | 743167 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][Ring1][=C][=O] | n16cnc2scc7c2c1=O.c17cccs1.C4(=O)C6.CC5C.O45 |
CNS(=O)(=O)c1ccc(N2CCC(C(=O)NC3CC3)CC2)nc1 | 994265 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][N][N][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc6nc1.N16CCC8CC1.C48=O.C17CC1.CN5.N47 |
COc1c(C)cnc(CNC(=O)N(C)Cc2ccc(C#N)cc2)c1C | 876518 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][C] | c15c(C)cnc8c1C.c19ccc(C#N)cc1.C34=O.N47C.CO5.C68.N36.C79 |
O=S(=O)(c1cccnc1)N1CCCCCC1c1ccco1 | 1129547 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | O=S2(=O)c1cccnc1.N12CCCCCC13.c13ccco1 |
Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)s1 | 57913 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)s1.N14CCN5CC1.c15ccccc1 |
CC1CCCCC1NC(=O)c1ccc(-c2ccncc2)nc1N | 1884719 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15ccc6nc1N.CC1CCCCC14.c16ccncc1.C35=O.N34 |
N#Cc1ccccc1S(=O)(=O)N(CCC(N)=O)c1ccccc1 | 616393 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccccc1S3(=O)=O.c14ccccc1.C2CC(N)=O.N234 |
CCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21 | 80763 | [C][C][C][N][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16cc8c2ccccc21.c17ccco1.C5C3=O.CCC6.S58.N34.C47 |
C=CCN(CC=C)C(=O)Nc1cc(C)ccc1OC | 25075 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(C)ccc14.C=CC5.N256.C6C=C.C23=O.N37.O4C |
CC(C)(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F | 297326 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.CC(C)(C)CC2=O.C4C3=O.N24.N35 |
CNS(=O)(=O)c1c(C)sc2ccc(Cl)cc12 | 1278393 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][O][Ring1][#Branch1] | S3(=O)(=O)c1c(C)sc2ccc(Cl)cc12.CN3 |
Cc1cccc(C(=O)NCc2cccnc2-n2cccn2)c1 | 375341 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.c16cccnc17.n17cccn1.C35=O.N34.C46 |
Cc1ccccc1-n1c(C)nnc1SCC1CCOCC1 | 949015 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc14.n14c5nnc1C.C13CCOCC1.S25.C23 |
COC(=O)CCN(C)S(=O)(=O)N1CC(C)OC(C)C1 | 639977 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N3(C)S(=O)(=O)N1CC(C)OC(C)C1.C2(=O)CC3.CO2 |
Cc1ocnc1CNS(=O)(=O)c1ccccc1C(F)(F)F | 1387512 | [C][C][O][C][=N][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | S3(=O)(=O)c1ccccc15.Cc1ocnc14.C5(F)(F)F.C24.N23 |
O=C(NCC(=O)N1CCC1)c1cc2c(s1)CCCC2 | 906782 | [O][=C][Branch1][=N][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16cc2c(s1)CCCC2.C5C4=O.N14CCC1.O=C36.N35 |
CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 | 237078 | [C][C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16ccccc1.C5CC6.CCC3.N34 |
COc1ccccc1Oc1ccc(NC(=O)C2CCC(=O)N2)cc1F | 934304 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][#C][F] | c16ccc7cc1F.c14ccccc15.C18CCC(=O)N1.C38=O.CO4.O56.N37 |
O=c1ccc2c(n1Cc1cccnc1)CCN(C1CCOC1)CC2 | 1929094 | [O][=C][C][=C][C][=C][Branch1][=N][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | O=c1ccc2c(n14)CCN3CC2.c15cccnc1.C13CCOC1.C45 |
CC(=O)Nc1ccc(Cc2nnc(NC(C)=O)s2)cc1 | 227699 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=C][Ring1][S] | c16ccc8cc1.c17nnc5s1.CC3=O.C4(C)=O.N36.C78.N45 |
C=CCC1(CO)CCCN(S(=O)(=O)c2cccc(OC)c2)C1 | 1742914 | [C][=C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cccc3c1.C156CCCN4C1.C=CC5.C6O.O3C |
O=C(OCCC#Cc1ccccc1)c1ncn(-c2ccccc2)n1 | 1741787 | [O][=C][Branch1][=C][O][C][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | C4CC#Cc1ccccc1.c15ncn6n1.c16ccccc1.O=C35.O34 |
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)Nc1ccncc1 | 1700865 | [O][=C][Branch2][Ring1][Branch2][C][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | N4C1=NS(=O)(=O)c2ccccc21.O=C3CCC4.c15ccncc1.N35 |
COC(=O)C1CN(c2ccc(C)cc2C)CCC1=O | 552972 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][=C][=O] | C15CN4CCC1=O.c14ccc(C)cc1C.C35=O.CO3 |
Cc1nccc(CN2CCCC2c2cncc(N(C)C)n2)n1 | 1029908 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | Cc1nccc5n1.c16cncc4n1.N13CCCC16.N4(C)C.C35 |
N#CCS(=O)(=O)N1CCC(CCc2ccccc2)CC1 | 1857803 | [N][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCC4CC1.N#CCS3(=O)=O.c15ccccc1.C4C5 |
Cc1cc(OCCn2cnc3cc(Cl)cnc32)ccc1N | 793883 | [C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][N][C][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N] | n16cnc2cc(Cl)cnc21.Cc1cc5ccc1N.C4C6.O45 |
O=C(Cc1noc2ccccc12)N1CCC(CN2CCOCC2)CC1 | 534562 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c15noc2ccccc12.N13CCC6CC1.N14CCOCC1.O=C3C5.C46 |
CCCCn1c(C)ccc(-c2csc(NCC)n2)c1=O | 1249540 | [C][C][C][C][N][C][Branch1][C][C][=C][C][=C][Branch1][=N][C][=C][S][C][Branch1][Ring2][N][C][C][=N][Ring1][Branch2][C][Ring1][#C][=O] | n15c(C)ccc6c1=O.c16csc4n1.CCCC5.N34.C3C |
O=C(Cc1ccccn1)N1CCN(c2ncccn2)CC1 | 1074333 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c15ccccn1.c14ncccn1.O=C3C5 |
COc1cc(CN(C)Cc2cnc3ncccn23)ccc1SC | 1434990 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][S][C] | c17cnc2ncccn12.c14cc8ccc19.N56C.CO4.C58.C67.S9C |
O=c1onc(-c2ccccc2)n1Cc1nc(-c2ccccn2)no1 | 936271 | [O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | O=c1onc6n13.c16ccccc1.c14nc5no1.c15ccccn1.C34 |
Cc1ccc(OCC(=O)Nc2ccccc2C)nc1 | 1712268 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring2][Ring1][C] | Cc1ccc5nc1.c16ccccc1C.C4C3=O.O45.N36 |
Cc1nc(COc2ccc(C(=O)N3CC(C)OCC3C)cc2)no1 | 600209 | [C][C][=N][C][Branch2][Ring1][=N][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][S][=N][O][Ring2][Ring1][#Branch1] | N14CC(C)OCC1C.c16ccc7cc1.Cc1nc8no1.C47=O.C58.O56 |
Cc1cc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)no1 | 556252 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][=N][O][Ring2][Ring1][=Branch1] | c17cccc(C)c1C.N15CCN7CC1.Cc1cc6no1.C45=O.N46 |
CCCOc1ccccc1OCC(=O)Nc1ccccn1 | 349586 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc16.c17ccccn1.C4C2=O.CCC3.O35.O46.N27 |
CCc1noc(CC)c1CNC(=O)c1cnn(C(C)(C)C)c1 | 1303265 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2] | c16noc7c18.c14cnn5c1.C5(C)(C)C.C24=O.CC6.C7C.C38.N23 |
CCCOc1nc(NCc2ccnn2C)ccc1N | 972142 | [C][C][C][O][C][=N][C][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][Ring1][=C][N] | c14nc6ccc1N.c17ccnn1C.CCC3.O34.N56.C57 |
CCN(CC)C(=O)c1nccc2c(OC)c(OC)cc(N)c12 | 1530411 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][N][=C][Ring1][#C][Ring1][O] | c18nccc2c4c5cc(N)c12.N367.C38=O.CC6.C7C.O4C.O5C |
CC1CN(C(=O)COCC(F)(F)F)CC(C)O1 | 1642122 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][C][C][O][Ring1][S] | CC1CN2CC(C)O1.C4C(F)(F)F.C2(=O)C3.O34 |
Cc1cc(NC(=O)NC(C)(C)C)ccc1C#CCO | 491050 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][#C][C][O] | Cc1cc5ccc1C#CCO.C4(C)(C)C.C23=O.N25.N34 |
O=C(Cc1cccc2ccccc12)N1CCOCC1C1CC1 | 1736780 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cccc2ccccc12.N13CCOCC15.O=C3C4.C15CC1 |
CC(=O)NCC(=O)NCC(=O)OCc1ccccc1Cl | 1234452 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc1Cl.C6C4=O.C7C2=O.CC3=O.N36.N47.O25.C58 |
Cc1n[nH]c(C)c1CCC(=O)NC1CCCC(C(F)(F)F)C1 | 1198900 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | Cc1n[nH]c(C)c15.C13CCCC4C1.C5CC2=O.C4(F)(F)F.N23 |
Cc1nc(C(C)(C)NC(=O)Nc2cccc(F)c2F)sc1C | 1156285 | [C][C][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][S][C][=Ring2][Ring1][Ring2][C] | c16cccc(F)c1F.Cc1nc7sc1C.C57(C)C.C34=O.N35.N46 |
Cc1cccn2c(=O)nc(SCC(=O)N3CCCCCC3)nc12 | 92608 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccn2c(=O)nc6nc12.N14CCCCCC1.C5C4=O.S56 |
CCOc1ccc(C(=O)N(C)C(C)c2ccccc2)cc1OC | 1671696 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c15ccc8cc16.c19ccccc1.C38=O.N37C.C79C.CC4.O45.O6C |
CCC(C(=O)NCCc1nnc2n1CCC2)c1ccccc1 | 570841 | [C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc2n1CCC2.CCC6C3=O.c16ccccc1.C4C5.N34 |
CC(C)(C)C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21 | 37509 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | CC(C)(C)C(=O)CC1(O)C(=O)N(C3)c2ccccc21.c13ccccc1 |
O=C(NCc1cccc(F)c1)Nc1cnn(-c2ccccc2F)c1 | 1311306 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c17cccc(F)c1.c18ccccc1F.c16cnn8c1.O=C34.N35.C57.N46 |
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Nc1ccccn1 | 1275399 | [C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc(S(C)(=O)=O)cc1.c15ccccn1.CC46.N24C.C23=O.N35 |
CCCc1nnc(NC(=O)Cc2c(F)cccc2Cl)s1 | 39890 | [C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][P] | c16c(F)cccc1Cl.c15nnc4s1.C3(=O)C6.CCC5.N34 |
CCOc1ccc(N)cc1C1CCN(C(=O)OC(C)(C)C)CC1 | 1402092 | [C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | c16ccc(N)cc17.C17CCN3CC1.C5(C)(C)C.C23=O.CC4.O46.O25 |
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