SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(=O)Nc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1 | 495427 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cc(Br)c[nH]1.CCC3=O.C47=O.N35.N46 |
CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCc2ccccc2C1 | 396641 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c15ccc2c(c1)OCO2.CC4C3=O.O45 |
CC(=O)N1CC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)C1 | 1519858 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][P][C][Ring2][Ring1][Ring2] | N15CC2(CCN6CC2)C1.c17cccc2[nH]ccc12.CC5=O.C67=O |
O=C(CC1CCCC1)NCC(=O)Nc1ccc(F)c(F)c1 | 296830 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C16CCCC1.O=C2C6.C4C3=O.N24.N35 |
Cc1cc(C)c(C(=O)N2CCC(OCC3CCCCO3)CC2)c(C)c1 | 1739627 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc(C)c7c(C)c1.N14CCC6CC1.C18CCCCO1.C47=O.O56.C58 |
Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[nH]2)n1 | 977390 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c14nc(C)cc(=O)[nH]1.Cc1cccc5n1.c15nccn13.C3C4 |
Cc1cccc(C(=O)Nc2nc(CC(N)=O)cs2)c1C | 268672 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.c14nc6cs1.C6C(N)=O.C35=O.N34 |
COC(=O)c1ccc(CNC(=O)Cc2ccc(O)cc2)cc1 | 1832049 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccc(O)cc1.C4(=O)C8.C36=O.CO3.C57.N45 |
COc1cc(F)ccc1NCc1cc(OC)c2c(c1)OCCO2 | 1565468 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1] | c17cc4c2c(c1)OCCO2.c13cc(F)ccc16.CO3.N56.C57.O4C |
c1ccc(Cn2ccc(CNc3cnn(-c4ncccn4)c3)c2)cc1 | 1433088 | [C][=C][C][=C][Branch2][Ring1][S][C][N][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c1ccc8cc1.n17ccc9c1.c16cnn%10c1.c1%10ncccn1.C78.C59.N56 |
Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)n2C)c1 | 1767042 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c17nnc6n1C.N14CCCC1.C5C4=O.S56 |
COc1cccc(C(=O)Nc2c(-c3cccs3)n[nH]c2C)c1 | 455222 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15cccc7c1.c16c8n[nH]c1C.c18cccs1.C47=O.CO5.N46 |
CC(=O)NC1CN(Cc2cnc(-c3cccs3)nc2)CC1C(C)C | 1748242 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O][C][C][Ring1][P][C][Branch1][C][C][C] | C16CN5CC17.c18cnc9nc1.c19cccs1.CC4=O.C7(C)C.N46.C58 |
O=C(CN1C(=O)CSc2ccccc21)Oc1ccc2c(c1)CCC2 | 829380 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | O=C3CN1C(=O)CSc2ccccc21.c14ccc2c(c1)CCC2.O34 |
Cc1ccc(NC(=O)NCC(=O)NC(C)(C)C)cc1 | 183573 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | Cc1ccc7cc1.C5C4=O.C6(C)(C)C.C23=O.N27.N35.N46 |
CC(C)N(C(=O)CN(C)S(C)(=O)=O)C(C)C | 1200214 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][C] | C1(=O)C3.S5(C)(=O)=O.CC2C.N124.N35C.C4(C)C |
CCc1noc(CC)c1CNC(=O)NC(C1CC1)C1CC1 | 1294104 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c16noc7c1%10.C23=O.C589.C18CC1.C19CC1.CC6.C7C.C4%10.N24.N35 |
COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 | 39361 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c17ccc(C)c5c1.c16ccco1.C37=O.C46=O.CO3.N45 |
COc1ccc(CN2CC(C(=O)N(C)CCC#N)CC2=O)cc1 | 952113 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.N17CC6CC1=O.C5CC#N.C36=O.N35C.CO4.C78 |
CC(NC(N)=O)C(=O)NCC(C)(C)c1cccc(Br)c1 | 932104 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cccc(Br)c1.CC4C3=O.C5C6(C)C.C2(N)=O.N24.N35 |
CCOc1cc(OC)cc2c1CCNC2C1CCCO1 | 1725379 | [C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][C][N][C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c14cc5cc2c1CCNC2C1CCCO1.CC3.O34.O5C |
Nc1ccc(C(Cc2cccs2)C(=O)NC2CC2)cc1 | 327053 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | Nc1ccc6cc1.C6(C5)C3=O.c15cccs1.C14CC1.N34 |
CSc1cncc(N2CCC(NC(=O)c3ccccc3)CC2)n1 | 1544853 | [C][S][C][=C][N][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c18cncc5n1.N15CCC6CC1.c17ccccc1.C47=O.CS8.N46 |
Cc1cc(Nc2ccc(C(=O)OC(C)C)cc2)n2ncnc2n1 | 1771813 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc5n2ncnc2n1.c16ccc7cc1.C37=O.C4(C)C.N56.O34 |
Cc1ccc(C)c(-n2ccnc2SCC(N)=O)c1 | 86919 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][Branch1][C][N][=O][=C][Ring1][P] | Cc1ccc(C)c4c1.n14ccnc15.C3C(N)=O.S35 |
Cc1ccc(C)c2sc(NC(=O)c3ccn(C)n3)nc12 | 255980 | [C][C][=C][C][=C][Branch1][C][C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][=C] | Cc1ccc(C)c2sc5nc12.c16ccn(C)n1.C46=O.N45 |
Cc1nc(CN2c3ccccc3C(C(N)=O)CC2C)oc1C | 984713 | [C][C][N][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=N][C][O][C][=Ring2][Ring1][Ring2][C] | N14c2ccccc2C(C(N)=O)CC1C.Cc1nc5oc1C.C45 |
Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)s1 | 944321 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][#C][S][Ring2][Ring1][=Branch1] | N14CCN5CC1.c17cccc(O)c1.Cc1ccc6s1.C46=O.C57=O |
O=C(NCc1cccnc1)NC(c1ccccc1)C1CCC1 | 1193180 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c17cccnc1.c18ccccc1.C16CCC1.O=C23.C568.N24.C47.N35 |
CCC(C)NC(=O)NC1CCCOc2ccc(F)cc21 | 676950 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N] | N4C1CCCOc2ccc(F)cc21.CCC5C.C34=O.N35 |
Cn1cc(Br)cc1C(=O)Nc1nnc(C2CC2)o1 | 495388 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] | Cn1cc(Br)cc15.c14nnc6o1.C35=O.C16CC1.N34 |
CC(C)CC(C)OCCC(=O)NC1CCN(C)C1=O | 1299324 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O] | C15CCN(C)C1=O.CC(C)CC3C.C4CC2=O.O34.N25 |
COCC(C)(C)NC(=O)CNC(=O)c1ccc2c(c1)CCC2 | 1552040 | [C][O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c18ccc2c(c1)CCC2.C5C6(C)C.C3(=O)C7.C48=O.CO5.N36.N47 |
CCOC(=O)c1sc(Nc2nc(C)cc(OC)n2)nc1C | 1585112 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][=N][C][=Ring1][#C][C] | c17nc5cc(C)n1.c18sc6nc1C.C38=O.CC4.O34.N67.O5C |
Cn1c(C(=O)NC2CCCC2)nc2cc(N)ccc21 | 1099278 | [C][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | Cn1c5nc2cc(N)ccc21.C14CCCC1.C35=O.N34 |
Cc1nc(NC2CC2)cc(-c2ccc(F)c(F)c2)n1 | 1723018 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | Cc1nc3cc5n1.c15ccc(F)c(F)c1.C14CC1.N34 |
CCNC(=O)c1cn(C2CCN(C(=O)OC(C)(C)C)CC2)nn1 | 1450507 | [C][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][C] | C19CCN5CC1.c18cn9nn1.C6(C)(C)C.C48=O.C35=O.CC7.N47.O36 |
Cc1csc2ncc(C(=O)NC3CCCCC3)c(=O)n12 | 130295 | [C][C][=C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][Ring1][S] | Cc1csc2ncc6c(=O)n12.C15CCCCC1.C46=O.N45 |
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)n1 | 629350 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P][=N][Ring2][Ring1][Branch2] | Cc1cc(=O)[nH]c7n1.c16cc(F)cc(F)c1.c17cccc5c1.C46=O.N45 |
CCCNC(=O)CNC(=O)Nc1ccc(N(C)C(C)C)c(F)c1 | 586989 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N] | c18ccc9c(F)c1.C2(=O)C6.CCC5.C34=O.N79C.C7(C)C.N25.N36.N48 |
CC(=O)N(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 | 453863 | [C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(C)cc1.c14ccc(C)cc1.CC2=O.N234 |
CCc1noc(CC)c1CC(=O)N(C)Cc1nc2ccccc2s1 | 1293312 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.c15noc6c18.C8C3=O.N34C.CC5.C6C.C47 |
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccc(F)c(Cl)c3)cc12 | 1843906 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1n[nH]c2ncc6cc12.c17ccc(F)c(Cl)c1.C46=O.C57C.N45 |
Nc1nc(COC(=O)c2cc(O)nc3ccccc23)nc2ccccc12 | 299110 | [N][C][=N][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch2][Ring1][=Branch1] | Nc1nc7nc2ccccc12.c16cc(O)nc2ccccc12.C46=O.C57.O45 |
COc1ccccc1NC(=O)CNc1cc(F)ccc1F | 214462 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.c13ccccc15.C2(=O)C4.CO3.N25.N46 |
Cc1ccc(C(O)CCC(=O)N2CCN(C)CC2)c(C)c1 | 1838011 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4c(C)c1.C4(O)CCC3=O.N13CCN(C)CC1 |
CCN(C(=O)CSc1nnc(Cn2cncn2)o1)c1ccccc1 | 1716722 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19nnc8o1.c16ccccc1.n17cncn1.C3(=O)C5.N346.CC4.S59.C78 |
Cc1ccccc1N1CCN(Cc2noc(C(C)C)n2)CC1 | 1542134 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][Ring1][#C] | Cc1ccccc14.N14CCN3CC1.c15noc6n1.C6(C)C.C35 |
COc1cccc(C(=O)c2ccccc2OC(C)=O)c1 | 581656 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O][=C][Ring2][Ring1][C] | c14cccc6c1.c17ccccc15.C67=O.C3(C)=O.CO4.O35 |
Cn1cc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cn1 | 531685 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c16ccc7cc1.Cn1cc5cn1.N17CCCC1=O.C4(=O)C6.N45 |
Cc1cc(C(C)NC(=O)Nc2nnc(C(C)(C)C)s2)c(C)o1 | 882514 | [C][C][=C][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc8c(C)o1.c16nnc7s1.C7(C)(C)C.C58C.C34=O.N35.N46 |
O=C(NC1CC1)C1C2C=CC(C2)C1c1nc(-c2ccccc2)n[nH]1 | 886220 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | C15C2C=CC(C2)C16.c16nc7n[nH]1.c17ccccc1.O=C35.C14CC1.N34 |
Cc1oncc1C(=O)N1CCC2(CCN(c3ncccn3)CC2)C1 | 1493320 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][S] | N14CCC2(CCN5CC2)C1.Cc1oncc16.c15ncccn1.C46=O |
CCc1nnc(CN2CCOC(c3ccc(Cl)c(Cl)c3)C2)o1 | 905356 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][O][Ring2][Ring1][Ring2] | c17ccc(Cl)c(Cl)c1.N14CCOC7C1.c15nnc6o1.CC5.C46 |
Cc1cc(C)n(C2CN(CCC(=O)Nc3sccc3C#N)C2)n1 | 938241 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][C][Ring1][S][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n7n1.c16sccc1C#N.C17CN5C1.C5CC4=O.N46 |
CCNc1nc(-c2ccc(OC)cc2OC)cs1 | 1768468 | [C][C][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][S][Ring1][#C] | c17ccc3cc14.c16nc7cs1.CC5.N56.O3C.O4C |
Cc1ccc(NC(=O)CCC(=O)Nc2nccs2)cc1C | 574125 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.C3(=O)CCC4=O.c15nccs1.N36.N45 |
COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)c(C)nn1C | 1013792 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring1][C] | c18c7c(C)nn1C.c19ccc6cc1.C38=O.C49=O.C5(C)C.CO3.N47.O56 |
CCOC(=O)c1ccc(N2CCCC(c3nncn3C)C2)nc1 | 406705 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C] | c17ccc6nc1.N16CCCC8C1.c18nncn1C.C47=O.CC5.O45 |
CCCCOc1cccc(-c2cnn(C)c(=O)c2CC#N)c1 | 1143028 | [C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][#N][=C][Ring1][P] | c16cnn(C)c(=O)c15.c14cccc6c1.CCCC3.C5C#N.O34 |
CCOC(=O)c1c(NC(C)=O)sc2c(NC(C)=O)cccc12 | 22537 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Ring1][P][Ring1][#Branch2] | c19c7sc2c8cccc12.C39=O.C4(C)=O.C5(C)=O.CC6.O36.N47.N58 |
CC(NC(N)=O)C(=O)NCCNC(=O)c1ccoc1 | 674428 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | CC5C3=O.c18ccoc1.C2(N)=O.C6C7.C48=O.N25.N36.N47 |
CCc1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 | 1775726 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S] | c15ccc3c(S4(=O)=O)c1.N14CCCC1.CC5.O3C |
COCC(C)NC(=O)Nc1cc(Cl)ccc1F | 1643130 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c16cc(Cl)ccc1F.C4C5C.C23=O.CO4.N25.N36 |
O=C(Nc1ccncc1)Nc1cccc(N2CCCS2(=O)=O)c1 | 1935915 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=N] | c16cccc7c1.N17CCCS1(=O)=O.c15ccncc1.O=C34.N35.N46 |
CCC(C)N1CCN(C(=O)c2nonc2N)CC1 | 1842777 | [C][C][C][Branch1][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][C][Ring1][=C] | N14CCN3CC1.c15nonc1N.CCC4C.C35=O |
NC(=O)CSc1ccccc1NC(=O)C1CC1c1ccccc1 | 1579889 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc14.c17ccccc1.NC(=O)C3.C15CC17.C25=O.S36.N24 |
COc1ncccc1C1NCCc2cc(Cl)ccc21 | 1267570 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | c13ncccc1C1NCCc2cc(Cl)ccc21.CO3 |
O=C(NCc1ccccn1)Nc1ccc2c(c1)OCCO2 | 292697 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c17ccccn1.O=C34.N35.C57.N46 |
Cc1ccc(NC(=O)CC(C)n2cncn2)c2cccnc12 | 300506 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1ccc4c2cccnc12.C3(=O)CC5C.n15cncn1.N34 |
CC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)cc2)C(C)C)CC1 | 17148 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2] | N13CCC8CC1.c17ccc(Cl)cc1.CC3=O.N468.C45=O.C6(C)C.N57 |
Cc1cccc(C2(C(=O)NCCNC(=O)c3ccc(O)cc3)CC2)c1 | 940882 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | Cc1cccc%10c1.c19ccc(O)cc1.C18%10CC1.C48=O.C6C7.C59=O.N46.N57 |
CC(CCc1ccccc1)NC(=O)C1=C2C(=O)N=CN=C2OC1C | 856156 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][N][=C][N][=C][Ring1][#Branch1][O][C][Ring1][#Branch2][C] | C3(=O)C1=C2C(=O)N=CN=C2OC1C.c15ccccc1.CC4CC5.N34 |
CCN(C1CCN(c2cccc(F)c2C(C)=O)CC1)S(C)(=O)=O | 1276182 | [C][C][N][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][=O][C][C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(F)c17.C16CCN5CC1.S4(C)(=O)=O.N346.C7(C)=O.CC3 |
CCSc1ccc(NC(=O)N2CCCC(NC(C)=O)C2)cn1 | 933240 | [C][C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c19ccc7cn1.N14CCCC8C1.C34=O.C5(C)=O.CC6.S69.N37.N58 |
CC(C(=O)NC1CCCC1)N1CCN(C(C)C(=O)NC2CC2)CC1 | 746925 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C] | N15CCN6CC1.CC5C3=O.C17CCCC1.C6(C)C4=O.C18CC1.N37.N48 |
Cc1nc2sc(C(=O)N3CCC(C(N)=O)CC3)c(C)c2c(=O)[nH]1 | 1631362 | [C][C][=N][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Branch1][C][C][C][=Ring1][P][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc2sc5c(C)c2c(=O)[nH]1.N14CCC6CC1.C45=O.C6(N)=O |
COc1ccc2c(c1)nc(C(C)=O)n2Cc1cccc(N)c1 | 1104710 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c13ccc2c(c1)nc4n25.c16cccc(N)c1.C4(C)=O.CO3.C56 |
O=C(c1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)N1CCCC1 | 1738381 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] | c16cccc(S4(=O)=O)c1.c15cn[nH]c1.N13CCCC1.O=C36.N45 |
CC(=O)c1c(C)nc(C)nc1SCc1ccc(C#N)cc1 | 241661 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c13c5nc(C)nc1C.c14ccc(C#N)cc1.CC3=O.S25.C24 |
O=C(CCc1nc2ccc(CO)cc2o1)c1ccccc1 | 1083982 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccc5cc2o1.c13ccccc1.O=C3CC4.C5O |
COC(=O)CN(Cc1ccc(-n2cncn2)cc1)C(C)C | 1442153 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][C] | c17ccc8cc1.n18cncn1.C3(=O)C4.N456.C6(C)C.CO3.C57 |
CN1C(=O)CC(C(=O)Nc2ccccc2F)C1c1ccccc1 | 336409 | [C][N][C][=Branch1][C][=O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1C(=O)CC5C16.c14ccccc1F.c16ccccc1.C35=O.N34 |
O=C(Cc1ccc[nH]1)NCc1ccc(CN2CCOCC2)cc1 | 1335703 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc8cc1.N15CCOCC1.c16ccc[nH]1.O=C3C6.N34.C47.C58 |
COc1ccc(C(=O)NCc2nnc3ccccn23)cn1 | 297925 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c18nnc2ccccn12.c15ccc7cn1.C47=O.CO5.N46.C68 |
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(F)c(F)c1 | 1842693 | [C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15nc2c(cnn2C)c(=O)[nH]1.c14ccc(F)c(F)c1.CN34.C35 |
CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1 | 84929 | [C][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][Branch1][C][F][C][=C][Ring1][#Branch1] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16ccc(F)cc1.CCCC3.N34.C56 |
O=C(c1cc(F)c(F)c(F)c1)N1CCCC1CO | 850017 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c13cc(F)c(F)c(F)c1.N12CCCC14.O=C23.C4O |
CCn1cc(C(=O)Nc2ncccn2)c(=O)c2cc(F)ccc21 | 432483 | [C][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | n16cc5c(=O)c2cc(F)ccc21.c14ncccn1.C35=O.CC6.N34 |
Cc1noc(NC(=O)Cn2c(C3CCCCC3)nc3ccccc32)n1 | 1384791 | [C][C][=N][O][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=N][Ring2][Ring1][Branch2] | n16c7nc2ccccc21.Cc1noc5n1.C17CCCCC1.C4(=O)C6.N45 |
C#CCOCC1CCCN(C(=O)c2ccc(C#N)cc2)C1 | 776552 | [C][#C][C][O][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][S] | c16ccc(C#N)cc1.C17CCCN3C1.C#CC4.C36=O.O45.C57 |
CCCNC(=O)CSc1nnc(C)n1C1CCCCC1 | 122416 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16nnc(C)n15.C15CCCCC1.C2(=O)C4.CCC3.N23.S46 |
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C | 12074 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] | c15nc2c(c(=O)[nH]c(=O)n2C)n1C.C3(=O)C4.CO3.S45 |
CC1CN(C(=O)CNC(C)c2ccccc2Cl)CC(C)O1 | 1045926 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN3CC(C)O1.c16ccccc1Cl.C3(=O)C4.C56C.N45 |
Cc1cc(NCc2ccc(-c3noc(C)n3)cc2)n2nc(C)cc2n1 | 1699387 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc5n2nc(C)cc2n1.c16ccc7cc1.c17noc(C)n1.N45.C46 |
COC(=O)c1ccc(C)c(NC(=O)CCNC(=O)c2ccccc2)c1 | 161661 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18ccc(C)c7c1.c19ccccc1.C4(=O)CC6.C38=O.C59=O.CO3.N47.N56 |
Brc1cccc(CCN2CCOCC2)c1 | 1486570 | [Br][C][=C][C][=C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C] | Brc1cccc4c1.N13CCOCC1.C4C3 |
O=C(NCc1ccccc1OC1CCC1)N(CCO)C1CC1 | 1456678 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1] | c19ccccc15.C14CCC1.O=C23.N378.C7CO.C18CC1.N26.C69.O45 |
CN(CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)C1CC=CC1 | 1889528 | [C][N][Branch2][Ring1][#Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | c14ccc(S(C)(=O)=O)cc1.C16CC=CC1.C5CC3.CN25.C26=O.O34 |
Cc1noc(C(=O)NCc2cccs2)c1Cl | 139094 | [C][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][Cl] | Cc1noc5c1Cl.c16cccs1.C35=O.N34.C46 |
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