SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccccc1Oc1ncnc(N2CCOCC2)c1N | 539020 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N] | c13ncnc6c1N.c14ccccc15.N16CCOCC1.CO4.O35 |
CC1CCN(C(=O)NC2CCCN(c3ncccn3)C2)CC1 | 1654100 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.C17CCCN6C1.c16ncccn1.C45=O.N57 |
Cc1ccc(CN2CCN(C(C)C(N)=O)CC2)s1 | 1443483 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O][S][Ring1][P] | N13CCN4CC1.Cc1ccc5s1.C4(C)C(N)=O.C35 |
COc1cccc(-n2nnc(C(=O)NC(C)C)c2C)c1 | 881650 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][N][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][C] | c14cccc7c1.n17nnc6c1C.C36=O.C5(C)C.CO4.N35 |
O=C(c1cccs1)N1CCC(n2cnc3cccnc32)CC1 | 222016 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][=C][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C] | n16cnc2cccnc21.N14CCC6CC1.c15cccs1.O=C45 |
COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1F | 1382178 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Ring2][Ring1][Ring2][F] | c16ccc2c(c1)CCC(=O)N2.c15cccc7c1F.C47=O.CO5.N46 |
CCc1cc(C#N)c(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)s1 | 1224398 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][S][Ring2][Ring1][Branch1] | c17cc(C#N)c4s1.C15CC(=O)N6C1.C6C(F)(F)F.C35=O.CC7.N34 |
COc1ccc(CCNC(=O)c2cccc(F)c2)cc1OC | 81607 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.c17cccc(F)c1.C8C6.C37=O.CO4.N36.O5C |
CCS(=O)(=O)c1noc(C(=O)NC(C)(C)C)c1N | 1137801 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][N] | CCS(=O)(=O)c1noc4c1N.C3(C)(C)C.C24=O.N23 |
CC(C)c1nc(CC(=O)NCc2ccoc2)cs1 | 644636 | [C][C][Branch1][C][C][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][=C][S][Ring1][#C] | c15nc6cs1.c17ccoc1.C6C3=O.CC5C.N34.C47 |
CCC(C)C(C)(O)CNC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1 | 1165216 | [C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N] | CCC(C)C(C)(O)C5.c16ccc7c(C)c1.C23=O.C47=O.N4(C)C.N25.N36 |
CC1CN(CC(=O)N2CCCC2c2cccs2)CC(C)O1 | 527221 | [C][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CC(C)O1.N13CCCC15.c15cccs1.C4C3=O |
CN(C(=O)c1csc(-c2ccccc2F)n1)C1CC1 | 1834775 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][C][C][C][Ring1][Ring1] | c16ccccc1F.c15csc6n1.CN34.C35=O.C14CC1 |
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 | 1850020 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c17ccc(C)c(C)c1.Cc1cccc5c1.C16CC(=O)N7C1.C46=O.N45 |
Cc1ccccc1CCNC(=O)c1c[nH]c(=O)c(Cl)c1 | 646296 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14c[nH]c(=O)c(Cl)c1.Cc1ccccc15.C5C3.C24=O.N23 |
CCCn1ccnc1SCC(=O)Nc1sccc1C(N)=O | 235485 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O] | n16ccnc17.c14sccc15.C3C2=O.CCC6.C5(N)=O.S37.N24 |
CCOC(=O)CCNC(=O)c1ccccc1Cl | 54463 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C2(=O)CC5.C36=O.CC4.O24.N35 |
CCc1onc(C)c1NC(=O)N1CCC2(CCCC2)CC1 | 1907510 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2] | N14CCC2(CCCC2)CC1.c16onc(C)c15.C34=O.CC6.N35 |
O=C(NCCO)c1occc1COc1ccccc1 | 1537525 | [O][=C][Branch1][Branch1][N][C][C][O][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16occc17.c14ccccc1.O=C26.C5CO.N25.C37.O34 |
O=C(Cn1cnc2cc3c(cc21)OCCO3)NC1CC1 | 862108 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][O][Ring1][Branch2][N][C][C][C][Ring1][Ring1] | n16cnc2cc3c(cc21)OCCO3.O=C4C6.C15CC1.N45 |
Cc1nn(C)c(C)c1CCNC(=O)N(C)Cc1ccncc1 | 1565038 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nn(C)c(C)c16.c17ccncc1.C6C4.C23=O.N35C.N24.C57 |
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(COC)cc1 | 1826309 | [C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2] | C18COc2ccccc2O1.c17ccc9cc1.N356.C37=O.CC5.C68.C49.O4C |
COC(=O)CCCn1c(=O)[nH]c2ccc(F)cc21 | 1101295 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | n14c(=O)[nH]c2ccc(F)cc21.C3(=O)CCC4.CO3 |
CC(=O)N1CCCN(C(=O)NC2(c3ccccc3)CCC2)CC1 | 954261 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | N14CCCN5CC1.c18ccccc1.C178CCC1.CC4=O.C56=O.N67 |
Cc1nn(C)c2sc(C(=O)NCc3ccccc3)cc12 | 277682 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1nn(C)c2sc6cc12.c17ccccc1.C46=O.N45.C57 |
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCCCC2)c(C)c1 | 37429 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c(S5(=O)=O)c(C)c1.N13CCCCC1.C4C3=O.N45C |
Cc1cnc(CCNC(=O)c2n[nH]c(=O)c3ccccc23)s1 | 1062719 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c16n[nH]c(=O)c2ccccc12.Cc1cnc7s1.C7C5.C46=O.N45 |
O=C(COc1ccc(F)cc1F)N(Cc1cccs1)C1CC1 | 607927 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] | c14ccc(F)cc1F.c17cccs1.O=C2C3.N256.C16CC1.O34.C57 |
CC(C)C(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 | 1614184 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C] | S4(=O)(=O)c1cc5n(C)c1.N13CCN4CC1.CC(C)C3=O.C5(N)=O |
CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 | 527986 | [C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc2c(c1)CCCC2.N15CCN6CC1.C45=O.CN4 |
CCC1CN(C(=O)NCc2cccc(F)c2)CCO1 | 610101 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring1][P] | C16CN3CCO1.c17cccc(F)c1.C34=O.CC6.N45.C57 |
Clc1cccc2c1OCCC2Nc1ncccn1 | 663093 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Clc1cccc2c1OCCC2N3.c13ncccn1 |
Cc1cc(NC(=O)C2CC3CCCC(C2)C3=O)n(C)n1 | 600334 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | C16CC2CCCC(C1)C2=O.Cc1cc5n(C)n1.C46=O.N45 |
O=c1ncc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c[nH]1 | 877991 | [O][=C][N][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=C][NH1][Ring2][Ring1][Ring2] | c15ccc(S4(=O)=O)cc1.O=c1ncc5c[nH]1.N14CCCC1 |
O=C(NCc1nnc2ccccn12)c1cccc(-n2cccn2)n1 | 1709144 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c16nnc2ccccn12.c15cccc7n1.n17cccn1.O=C35.N34.C46 |
CCc1noc(CC)c1CC(=O)Nc1cc(-c2ccccc2)on1 | 1310501 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c15noc6c17.c14cc8on1.c18ccccc1.C7C3=O.CC5.C6C.N34 |
CCNC(=O)N(Cc1cccc(C)c1)Cc1ccco1 | 128092 | [C][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c18cccc(C)c1.c17ccco1.C23=O.N356.CC4.N24.C58.C67 |
CCOc1ccc(-c2nccnc2C#N)cc1Cl | 1114707 | [C][C][O][C][=C][C][=C][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C][Cl] | c14ccc5cc1Cl.c15nccnc1C#N.CC3.O34 |
COCCOCCC(=O)Nc1cc(C#N)ccc1C | 698430 | [C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C] | c16cc(C#N)ccc1C.C5CC2=O.C3C4.CO3.O45.N26 |
Cc1nc(C(C)C)sc1C(=O)Nc1ccc2c(c1)OCO2 | 443609 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1nc6sc15.C6(C)C.C35=O.N34 |
CCC(C)N(C)C(=O)NCc1ccc(CS(=O)(=O)NC)cc1 | 1232774 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][N] | c17ccc8cc1.C8S6(=O)=O.CCC4C.N24C.C23=O.N35.C57.N6C |
Cn1ncnc1CNC1CCSc2ccccc21 | 1461587 | [C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCSc2ccccc21.Cn1ncnc14.C34 |
Cn1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)n1 | 1816915 | [C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c15c2c(nn17)CCC2.Cn1ccc6n1.c17ccccc1.C46=O.N45 |
Cc1n[nH]c(C)c1CNc1cccc2ccccc12 | 484111 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.Cc1n[nH]c(C)c15.C35.N34 |
COC(OC)(OC)C(C#N)NC(=O)c1ccc(C)cc1 | 1011362 | [C][O][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C345C6C#N.c17ccc(C)cc1.C27=O.CO3.O4C.O5C.N26 |
O=C(c1ccc(OCC(F)F)nc1)N1CCC2(CCCC2)CC1 | 1386231 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2] | N13CCC2(CCCC2)CC1.c16ccc5nc1.C4C(F)F.O=C36.O45 |
O=C(OCC1CC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 | 848517 | [O][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | S5(=O)(=O)c1ccccc1F.C16CCN5CC1.O=C36.C17CC1.O34.C47 |
Nc1ccccc1CS(=O)(=O)NC1CCCCC1O | 729525 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O] | Nc1ccccc14.C13CCCCC1O.C4S2(=O)=O.N23 |
CCCN(CCO)C(=O)Nc1cc(C#N)ccc1OC(F)F | 1709111 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][F][F] | c17cc(C#N)ccc14.O4C(F)F.CCC5.N256.C6CO.C23=O.N37 |
CNC(=O)Cc1csc(NC(=O)CCc2c(C)noc2C)n1 | 1826130 | [C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][P] | c17c(C)noc1C.c16csc5n1.C4(=O)CC7.C3(=O)C6.CN3.N45 |
CCOc1ccc(N2Cc3ncccc3C2=O)cc1C#N | 886494 | [C][C][O][C][=C][C][=C][Branch1][#C][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S][C][#N] | N16Cc2ncccc2C1=O.c15ccc6cc1C#N.CC4.O45 |
Cc1noc(C)c1CCC(=O)OCc1cc(-c2ccccc2)on1 | 154264 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | Cc1noc(C)c16.c15cc7on1.c17ccccc1.C6CC3=O.O34.C45 |
COc1cc2c(cc1OC)CN(C(=O)C(N)c1ccccc1)CC2 | 454954 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c14cc2c(cc15)CN3CC2.c16ccccc1.C3(=O)C6N.CO4.O5C |
CCC(NC(=O)Cn1cccnc1=O)c1ccc(F)cc1 | 1693244 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14cccnc1=O.c15ccc(F)cc1.CCC35.C2(=O)C4.N23 |
CN(C(=O)c1ccccc1Oc1ccccc1C#N)c1cnn(C)c1 | 1540066 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14ccccc1C#N.c16ccccc13.c15cnn(C)c1.CN25.C26=O.O34 |
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(OC)nn1 | 1180445 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2] | c17ccc(Cl)c(Cl)c1.c16ccc3nn1.N245.C26=O.CC4.C57.O3C |
CC(Cn1cncn1)NC(=O)c1ccc2c(c1O)OC(C)(C)C2 | 982321 | [C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | c15ccc2c(c1O)OC(C)(C)C2.n16cncn1.CC4C6.C35=O.N34 |
CC(C)(C)CCNS(=O)(=O)c1ccc2c(c1)CCO2 | 565753 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCO2.CC(C)(C)CC3.N34 |
N#CCCN(CCC(F)(F)F)C(=O)c1cc(-c2ccco2)[nH]n1 | 1305575 | [N][#C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2] | C5CC(F)(F)F.c16cc7[nH]n1.c17ccco1.N#CCC4.N345.C36=O |
CN(C)C(=O)c1cccc(OCc2cccc(C(F)(F)F)c2)c1 | 1705856 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][C] | c16cccc5c1.c17cccc8c1.C8(F)(F)F.CN3C.C36=O.O45.C47 |
CCOC(=O)c1n[nH]c2ccc(C(F)(F)F)cc12 | 1097627 | [C][C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Ring1][#Branch2] | c15n[nH]c2ccc6cc12.C6(F)(F)F.C35=O.CC4.O34 |
CSc1ccc(NC(=O)CCn2cncn2)nc1 | 1018716 | [C][S][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][S] | c16ccc4nc1.C3(=O)CC5.n15cncn1.CS6.N34 |
Cc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C)CC1=O | 1779492 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c14c(C)cccc1C.Cc1ccccc16.N16CC5CC1=O.C35=O.N34 |
CCCSc1nnc(NC(=O)c2cccc(OC)c2)s1 | 1769881 | [C][C][C][S][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][S] | c17cccc4c1.c18nnc6s1.CCC5.C37=O.S58.N36.O4C |
CC1COCC(C)N1C(=O)c1cccc(N(C)C)c1 | 1116143 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | CC1COCC(C)N12.c14cccc3c1.C24=O.N3(C)C |
Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCOCC1 | 136749 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc(S(N)(=O)=O)cc13.N12CCOCC1.C23=O |
COCC(=O)NCc1nc2ccccc2n1CC(=O)NC1CC1 | 523878 | [C][O][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c19nc2ccccc2n18.C5C3=O.C8C4=O.C17CC1.CO5.N36.C69.N47 |
Nc1ccc2oc(C(=O)NCc3cccnc3)cc(=O)c2c1 | 1132562 | [N][C][=C][C][=C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Nc1ccc2oc6cc(=O)c2c1.c17cccnc1.C46=O.N45.C57 |
Cc1ccc(CN2CCOC(CCNS(C)(=O)=O)C2)cc1C | 916488 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][O][C][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.N13CCOC6C1.S5(C)(=O)=O.C6C4.C37.N45 |
c1csc(-c2cc3cccnc3n2CCN2CCOCC2)c1 | 1618293 | [C][=C][S][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16cc2cccnc2n15.N14CCOCC1.c1csc6c1.C5C4 |
CC(Oc1ccc(Br)cc1)C(=O)N(C)C(C)C | 1542077 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C] | c14ccc(Br)cc1.CC3C2=O.N25C.C5(C)C.O34 |
CC(=O)c1sc(NC(=O)c2cccs2)nc1C | 10142 | [C][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][=N][C] | c15sc4nc1C.c16cccs1.CC5=O.C36=O.N34 |
CC(C)(C)C(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O | 1913631 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][Branch1][C][N][=O] | CC(C)(C)C6C(N)=O.c17ccnc4c1.C15CCC1.C37=O.N36.O45 |
CC(=O)Nc1cccc(NC(=O)c2cn(C)nn2)c1 | 558310 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][=C][Ring1][#C] | c15cccc6c1.c17cn(C)nn1.CC3=O.C47=O.N35.N46 |
Cc1nc2c3ccccc3nc(SCc3cccc(C#N)c3)n2n1 | 251156 | [C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | Cc1nc2c3ccccc3nc6n2n1.c15cccc(C#N)c1.S46.C45 |
CCc1n[nH]cc1C(=O)NCC(O)COc1ccc(Cl)c(C)c1 | 1935639 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(Cl)c(C)c1.c17n[nH]cc16.C5C(O)C3.C26=O.CC7.N25.O34 |
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)nn1C | 398992 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Ring1][S][C] | c14ccc(F)c(F)c1.Cc1cc5nn1C.C35=O.N34 |
CC(=O)NC(CC(=O)Nc1ccccc1C(C)=O)c1ccccc1 | 928877 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.C47CC3=O.c17ccccc1.CC2=O.C6(C)=O.N24.N35 |
CC1CCCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C1 | 1894984 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1] | c15ccc(F)c(F)c1.CC1CCCN3C1.C3(=O)C4C.O45 |
CC(C#N)Cn1c(-c2cccc(N)c2)nc2ccccc21 | 792105 | [C][C][Branch1][Ring1][C][#N][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n13c4nc2ccccc21.c14cccc(N)c1.CC(C#N)C3 |
Cc1nn(C)c2ncc(NC(=O)NCCc3cccs3)cc12 | 641985 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2ncc7cc12.c18cccs1.C45=O.C6C8.N47.N56 |
CC(C)COc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1 | 1844708 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | n17ccc(=O)[nH]c1=O.c15cccc8c1.CC(C)C4.C3(=O)C7.O45.C68.N36 |
Cc1ccc(C(=O)C23CC4CC(CC(C4)C2)C3)cn1 | 1853142 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | C125CC3CC(CC(C3)C1)C2.Cc1ccc6cn1.C56=O |
O=C(NCCc1cccs1)c1ccc(F)cc1F | 1814810 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c15cccs1.O=C24.C3C5.N23 |
O=C(c1occc1CN1C(=O)Cc2ccccc21)N1CCCCCC1 | 981604 | [O][=C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | C5N1C(=O)Cc2ccccc21.N13CCCCCC1.c14occc15.O=C34 |
Cc1cc(F)ccc1S(=O)(=O)NC1CCC(O)CC1 | 459858 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | Cc1cc(F)ccc1S2(=O)=O.C13CCC(O)CC1.N23 |
CCn1c(=O)n(CC(=O)N(C)CC(=O)N(C)C)c2ccccc21 | 750940 | [C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c(=O)n7c2ccccc21.C7C3=O.C5C4=O.N35C.N4(C)C.CC6 |
Cc1ccnc(N2CCC(C(=O)NC(C)C)CC2)n1 | 461310 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][C] | Cc1ccnc5n1.N15CCC6CC1.C36=O.C4(C)C.N34 |
COCc1csc(NC(=O)N2CCN(c3cccs3)CC2)n1 | 1328387 | [C][O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=N][Ring2][Ring1][Ring1] | N15CCN8CC1.c19csc7n1.c18cccs1.C45=O.CO6.C69.N47 |
NC(=O)CCNC(=O)c1cc2ccccc2c(N)n1 | 722022 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][O] | c15cc2ccccc2c(N)n1.NC(=O)CC4.C35=O.N34 |
CCCNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1 | 66070 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(C)cc1.CCC4.C35=O.N34 |
CCNC(=O)c1ccc(CNC(=O)COc2c(C)cccc2C)cc1 | 622045 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16c(C)cccc1C.c19ccc%10cc1.C4(=O)C5.C39=O.CC7.N37.C8%10.N48.O56 |
CCCS(=O)(=O)NCC(c1cccc(F)c1)N1CCOCC1 | 813419 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc(F)c1.CCCS4(=O)=O.N13CCOCC1.C2C35.N24 |
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)OCCO2 | 628226 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c15ccccn1.CN34.C3C5 |
CNC(=O)c1cccc(COc2ccc(-n3cnnn3)cc2)c1 | 1041253 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c17cccc8c1.c16ccc9cc1.n19cnnn1.C47=O.CN4.C58.O56 |
Cn1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O | 1768607 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1nc5c2ccccc2c1=O.c14ccccc1.C35=O.N34 |
CC1Oc2c(cccc2C(=O)OCCCc2cnn(C)c2)NC1=O | 1193151 | [C][C][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2c5cccc2NC1=O.c16cnn(C)c1.C4CC6.C35=O.O34 |
CSc1cc(C(=O)N(C)CCOCC2CC2)ccn1 | 1306132 | [C][S][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][=C][C][=N][Ring1][P] | c19cc7ccn1.C37=O.N36C.C6C4.C18CC1.CS9.O45.C58 |
CCCCc1nc(-c2nc3ccc(C(=O)OC)cc3[nH]2)c[nH]1 | 918778 | [C][C][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=C][NH1][Ring2][Ring1][C] | c17nc2ccc5cc2[nH]1.c16nc7c[nH]1.CCCC6.C45=O.O4C |
O=C(CCN1CCc2onc(-c3cccc(F)c3)c2C1)N1CCCC1 | 920310 | [O][=C][Branch2][Ring1][=N][C][C][N][C][C][C][O][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | N15CCc2onc6c2C1.c16cccc(F)c1.O=C4CC5.N14CCCC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.