SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cn(C(C)C)c(=O)c(C#N)c1-c1ccc2c(c1)OCCO2 | 714466 | [C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | Cc1cn3c(=O)c(C#N)c14.c14ccc2c(c1)OCCO2.C3(C)C |
CCc1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1 | 1886179 | [C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | c17ncc6c(N)n1.c14cccc5c1.C36=O.N5(C)C.CC7.N34 |
CCCN(Cc1ccccc1OC)C(=O)C1CC(=O)c2ccccc21 | 759299 | [C][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)C1CC(=O)c2ccccc21.c17ccccc14.CCC5.N356.C67.O4C |
O=C(CC1C=CCC1)NCc1ccnc(OC2CCC2)c1 | 1368354 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc4c1.C17C=CCC1.O=C3C7.C15CCC1.N36.C68.O45 |
CCc1nnc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)s1 | 1778111 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][=Branch1] | c17c(C)nc2cc(C)nn2c1C.c16nnc5s1.C4(=O)CC7.CC6.N45 |
COC(=O)CC1CN(Cc2c[nH]nc2-c2ccccc2F)CCO1 | 1443910 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][Ring2][Ring1][Ring1] | C15CN4CCO1.c17ccccc1F.c16c[nH]nc17.C3(=O)C5.CO3.C46 |
N#Cc1nc(-c2ccco2)oc1NCCCN1CCOCC1 | 330203 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | N#Cc1nc6oc15.N14CCOCC1.c16ccco1.C3CC4.N35 |
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1C | 1783241 | [C][C][O][C][=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][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | c15ccc(S7(=O)=O)cc1C.N13CCCC1.C6C3=O.N67C.CC4.O45 |
NC(=O)C1CCN(C(=O)CCCc2ncc(-c3ccccc3)o2)CC1 | 429431 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][=Branch1] | C15CCN4CC1.C4(=O)CCC6.c16ncc7o1.c17ccccc1.NC5=O |
CCCCNC(=O)CN(C)S(=O)(=O)c1c(C)cc(C)cc1C | 289516 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S5(=O)(=O)c1c(C)cc(C)cc1C.CCCC3.C2(=O)C4.N45C.N23 |
Cc1ccc(CS(=O)(=O)c2ncnn2C)cc1 | 1563165 | [C][C][=C][C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][S] | C3S(=O)(=O)c1ncnn1C.Cc1ccc3cc1 |
CCN1C(=O)C(C)(C(=O)N2CCC(C)CC2)Oc2ccccc21 | 543088 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C4(C)Oc2ccccc21.N13CCC(C)CC1.C34=O |
Cc1cc(NC(=O)NCc2ccccc2)ccc1-n1cnnn1 | 819297 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc6ccc18.c17ccccc1.n18cnnn1.C34=O.N36.N45.C57 |
COC(=O)c1cc(-c2cc[nH]c(=O)c2)ccc1Cl | 877606 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=C][C][=C][Ring1][=N][Cl] | c14cc5ccc1Cl.c15cc[nH]c(=O)c1.C34=O.CO3 |
CCN(C(=O)CCNC(=O)c1ccccc1)c1ccccc1 | 206878 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16ccccc1.C2(=O)CC5.N246.C37=O.CC4.N35 |
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2C)CC1 | 428813 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | S5(=O)(=O)c1ccc(Cl)cc1C.C16CCN5CC1.C36=O.CC4.O34 |
Cc1ccccc1-c1nnc(SCC(=O)NC2CC2)o1 | 101421 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][Ring1][=N] | Cc1ccccc17.c17nnc6o1.C4C3=O.C15CC1.S46.N35 |
CC(CNC(=O)Nc1cc(F)c(F)cc1F)CC1(C)OCCO1 | 1285043 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c15cc(F)c(F)cc1F.C16(C)OCCO1.CC(C4)C6.C23=O.N24.N35 |
COCC(=O)N1CC2CN(Cc3cccc(C)c3)C(=O)C2C1 | 1516740 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Ring1][P] | N14CC2CN6C(=O)C2C1.c17cccc(C)c1.C5C4=O.CO5.C67 |
CC(=O)c1c(C)nc(C)nc1SCC(=O)NC1CC1 | 651972 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15c6nc(C)nc1C.C3C2=O.CC5=O.C14CC1.S36.N24 |
NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1N | 314362 | [N][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][N] | c15nc2cc6sc2c(=O)n1N.c16ccccc1.NC(=O)C4.S45 |
Cc1nn(CCCNC(=O)C2CC2C)cc1Br | 292893 | [C][C][=N][N][Branch1][#C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=C][Ring1][#C][Br] | Cc1nn6cc1Br.C6CC4.C15CC1C.C35=O.N34 |
CC(C)OCCC(=O)OCc1nc2ccccc2s1 | 1088221 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.C5CC3=O.CC4C.O45.O36.C67 |
COc1cc(C(=O)Nc2cccc3nc(C)ccc23)on1 | 1399246 | [C][O][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1][O][N][=Ring2][Ring1][Ring1] | c16cccc2nc(C)ccc12.c15cc7on1.C47=O.CO5.N46 |
COc1ccc2c(c1)cc(C(=O)NCCOc1ccccc1)n2C | 463426 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C] | c15ccc2c(c1)cc8n2C.c16ccccc1.C38=O.C7C4.CO5.N37.O46 |
Cc1cccc(C(=O)NCCNC(=O)c2ccoc2)c1 | 676183 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc7c1.c18ccoc1.C37=O.C5C6.C48=O.N35.N46 |
CCCNC(=O)CNc1ccc(-n2nccn2)cc1 | 764577 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.n17nccn1.C3(=O)C5.CCC4.N34.N56 |
Cc1ccc(-n2nnnc2CNC(=O)Nc2ccc(Cl)cc2)cc1 | 293105 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c16ccc(Cl)cc1.n18nnnc17.C34=O.C57.N35.N46 |
COCCc1noc(CN2CCCC(C)(c3ccccc3)C2)n1 | 1220467 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | N15CCCC8(C)C1.c16noc7n1.c18ccccc1.C4C6.CO4.C57 |
O=C(CSc1nnnn1C1CC1)c1ccc2c(c1)CCC2 | 173007 | [O][=C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.c16nnnn15.O=C4C3.C15CC1.S36 |
CCCCn1c(CNC(=O)C2CCCO2)nc2ccccc21 | 1818650 | [C][C][C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n16c7nc2ccccc21.C15CCCO1.CCCC6.C35=O.C47.N34 |
CC1CC1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 | 201066 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | S4(=O)(=O)c1cc(F)ccc1F.N13CCN4CC1.CC1CC15.C35=O |
CC(C)CNC(=O)c1cn2cc(-c3ccc(C(N)=O)cc3)ccc2n1 | 455425 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][Ring1][#C][=N][Ring2][Ring1][C] | c16cn2cc8ccc2n1.c18ccc7cc1.CC(C)C5.C46=O.C7(N)=O.N45 |
COc1cc(CC(=O)N2CCC(CCO)C2)cc(OC)c1OC | 1328904 | [C][O][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc5c16.N13CCC7C1.C8C3=O.C7CO.CO4.O5C.O6C |
CCN(CC(=O)NC(C)C)C(=O)C1(c2ccc(Cl)cc2)CCC1 | 925875 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c19ccc(Cl)cc1.C189CCC1.C6C3=O.N456.C7(C)C.C48=O.CC5.N37 |
C#CCOc1ccccc1OCc1nc(C)cs1 | 1312574 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c14ccccc15.c16nc(C)cs1.C#CC2.O24.O35.C36 |
Cc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)c1 | 101552 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | n14ncc(Cl)c(Cl)c1=O.Cc1ccc3c(C)c1.C3(=O)C4 |
O=C1NCCN(C(=O)C2CCCCC2)C1c1ccccc1 | 847565 | [O][=C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCCN3C15.C14CCCCC1.c15ccccc1.C34=O |
CC1CC(=O)Nc2c1c(NC(=O)c1ccc(=O)n(C)n1)nn2C | 590978 | [C][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][N][Ring1][S][C] | CC1CC(=O)Nc2c1c4nn2C.c15ccc(=O)n(C)n1.C35=O.N34 |
Cc1csc2nc(CSc3ncc4ccccn34)cc(=O)n12 | 178231 | [C][C][=C][S][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1csc2nc6cc(=O)n12.c17ncc2ccccn12.C56.S57 |
O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1cccnc1 | 409706 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc6cc1.c18cccnc1.C17CCCO1.O=C38.C47=O.N35.N46 |
Cc1nc(SCc2cc(=O)oc3c(C)c(O)ccc23)oc1C | 633000 | [C][C][N][=C][Branch2][Ring1][#Branch2][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][=N][Ring1][Branch2][O][C][=Ring2][Ring1][Ring2][C] | c15cc(=O)oc2c(C)c(O)ccc12.Cc1nc6oc1C.S46.C45 |
N#CCc1ccc(OCc2ccccc2NC(=O)c2ccccn2)cc1 | 764190 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c18ccc5cc1.c19ccccc16.c17ccccn1.N#CC8.C37=O.O45.C49.N36 |
CN(C)S(=O)(=O)c1ccc(-c2ccc(O)cc2F)cc1 | 1682023 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C] | S3(=O)(=O)c1ccc4cc1.c14ccc(O)cc1F.CN3C |
Cc1cc(SCCC(=O)Nc2ccccc2C)ncn1 | 1642281 | [C][C][=C][C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][Ring2][Ring1][Ring1] | Cc1cc6ncn1.c15ccccc1C.C4CC3=O.S46.N35 |
COc1cccc2c(OC(C)=O)cn(Cc3ccccc3)c12 | 1930746 | [C][O][C][=C][C][=C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2c6cn7c12.c18ccccc1.C4(C)=O.CO5.O46.C78 |
O=C(Cn1ncc2ccccc2c1=O)N1CCOC2CCCCC21 | 535926 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | n14ncc2ccccc2c1=O.N13CCOC2CCCCC21.O=C3C4 |
Cc1ccc(N2CC(C(=O)Nc3ccnn3C)CCC2=O)cc1C | 1351367 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.N17CC6CCC1=O.c15ccnn1C.C46=O.N45 |
Cc1ncc(CNC(=O)Nc2cc(-c3ncco3)ccc2C)s1 | 1323791 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][S][Ring2][Ring1][=Branch1] | c17cc9ccc1C.Cc1ncc8s1.c19ncco1.C45=O.C68.N46.N57 |
CC1CC(C)CN(C(=O)COC(=O)c2ccn(-c3ccccc3)n2)C1 | 818257 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Ring2][Ring1][Branch2] | CC1CC(C)CN5C1.c17ccn8n1.c18ccccc1.C5(=O)C6.C47=O.O46 |
NC(=O)c1nnn(Cc2ccccc2)c1NC(=O)CN1CCOCC1 | 479502 | [N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | c16nnn7c15.c18ccccc1.N14CCOCC1.C3(=O)C4.NC6=O.C78.N35 |
c1ccc(CN2CCOC3C(OCCCn4cccn4)CCC32)cc1 | 1489791 | [C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][O][C][C][Branch1][N][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | N17CCOC2C6CCC21.c1ccc9cc1.n18cccn1.C5CC8.C79.O56 |
O=C(NCCn1ccnn1)c1ccc2cccc(F)c2n1 | 881393 | [O][=C][Branch1][O][N][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Branch1][C][F][C][Ring1][#Branch1][=N][Ring1][O] | c15ccc2cccc(F)c2n1.n16ccnn1.O=C35.C4C6.N34 |
O=S(=O)(c1ccccc1)N(Cc1ccccc1F)C1CC1 | 387909 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1] | O=S3(=O)c1ccccc1.c15ccccc1F.N234.C14CC1.C25 |
CCC(C)n1nccc1NS(=O)(=O)c1c(C)nn(CC)c1C | 1011443 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C] | S2(=O)(=O)c1c(C)nn5c1C.n14nccc13.CCC4C.N23.C5C |
Nc1ccc(S(=O)(=O)NC2CCCCCC2)nc1 | 471686 | [N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][P] | Nc1ccc(S3(=O)=O)nc1.C14CCCCCC1.N34 |
COc1cc(F)ccc1NC(=O)NCC1CCOC1 | 591003 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | c14cc(F)ccc16.C17CCOC1.C23=O.CO4.N26.N35.C57 |
COc1ccc(F)cc1NC(=O)NC(C)c1cnn(C)c1 | 1424777 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14ccc(F)cc16.c17cnn(C)c1.C23=O.C57C.CO4.N26.N35 |
CCC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1 | 1909614 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.c17ccc8cc1.n18ccnn1.CCC6=O.C47=O.O45 |
c1cncc(CN2CC(c3nc(-c4cccnc4)no3)C2)c1 | 1662002 | [C][=C][N][=C][C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | c1cncc6c1.c17nc8no1.c18cccnc1.N15CC7C1.C56 |
O=C(COc1cccc(CO)c1)NCC(F)(F)F | 679351 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | c14cccc6c1.C5C(F)(F)F.O=C2C3.O34.C6O.N25 |
Cc1ccc(N)c(S(=O)(=O)NC(C)(C)CO)c1C | 465658 | [C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][S][C] | Cc1ccc(N)c(S3(=O)=O)c1C.C2(C)(C)CO.N23 |
CCOc1ccc(OCC)c(NC(=O)N(C)Cc2cnn(C)c2)c1 | 1221052 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17ccc8c%10c1.c1%11cnn(C)c1.C34=O.N49C.CC5.O57.O68.C6C.N3%10.C9%11 |
CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1 | 229836 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c18nc6nc(N)n1.c17ccc5cc1.N16CCOCC1.CCC7=O.O45.C48 |
CCc1nc(C)c(C(=O)N(CC)CCc2nc3ccc(C)cc3[nH]2)o1 | 1860495 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][O][Ring2][Ring1][#Branch1] | c19nc2ccc(C)cc2[nH]1.c18nc(C)c7o1.C47=O.N456.C6C9.CC8.C5C |
Cc1ccc(C(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)o1 | 1793273 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][O][Ring2][Ring1][Branch2] | N15CCN7CC1.Cc1ccc8o1.c17ccccc1.C6(C)C5=O.C48=O.O46 |
CCCC(=O)NC1CCCN(C(=O)COCc2nc(C)no2)C1 | 1071486 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][P] | C17CCCN4C1.c18nc(C)no1.CCCC3=O.C4(=O)C5.N37.O56.C68 |
Cc1noc(C)c1Cn1nc(C2CC2)cc(C(F)(F)F)c1=O | 983558 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=O] | n13nc6cc5c1=O.Cc1noc(C)c14.C5(F)(F)F.C16CC1.C34 |
O=C(c1cccc(OCC(F)F)n1)N1CCCC(n2cccn2)C1 | 1735061 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c16cccc5n1.N13CCCC7C1.n17cccn1.C4C(F)F.O=C36.O45 |
CCC(C)N(CCOC)C(=O)c1cccc(C)c1N | 572631 | [C][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N] | c16cccc(C)c1N.CCC4C.N245.C5C3.C26=O.O3C |
CCn1c(=O)n(CC)c2cc(C(O)COC)ccc21 | 800151 | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][Branch1][Branch2][C][Branch1][C][O][C][O][C][=C][C][=C][Ring1][O][Ring1][P] | n14c(=O)n5c2cc6ccc21.C6(O)C3.CC4.C5C.O3C |
Cc1ccc(NC(=O)N(C)Cc2ccoc2C)cc1F | 676307 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][C][F] | Cc1ccc6cc1F.c17ccoc1C.C34=O.N45C.N36.C57 |
CCSc1ccc(C(=O)N2CCC(C)(O)C(C)C2)s1 | 1406569 | [C][C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=Branch2][S][Ring1][S] | N13CCC(C)(O)C(C)C1.c16ccc5s1.C35=O.CC4.S46 |
CN(C)C(=O)COc1cccc(NC(=O)NCC2CC=CCC2)c1 | 1862094 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][P] | c17cccc9c1.C1%10CC=CCC1.C3(=O)C6.CN3C.C45=O.O67.N49.N58.C8%10 |
CC(C)OCCC(=O)Nc1nc2ccccc2nc1N1CCCC1 | 1192459 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c16nc2ccccc2nc17.C5CC3=O.N17CCCC1.CC4C.O45.N36 |
CCOC(=O)C1(N(C)Cc2ccc(-n3cncn3)cc2)CCCCC1 | 1921614 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2] | C168CCCCC1.c19ccc%10cc1.n1%10cncn1.C48=O.N67C.CC5.O45.C79 |
CCCCN(C(=O)c1ccc(OC)nn1)C(C)c1ccccc1 | 1179041 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc3nn1.c17ccccc1.CCCC4.N245.C26=O.C57C.O3C |
CN(Cc1cccc2ccccc12)C(=O)CNC(=O)c1ccsc1 | 755327 | [C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c18cccc2ccccc12.c17ccsc1.C3(=O)C6.CN35.C47=O.C58.N46 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1(c2ccccc2)CCC1 | 612548 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | c14cc6c[nH]c1=O.c17ccccc1.C157CCC1.C6(F)(F)F.O=C35.N34 |
CC(=O)N1CCc2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc21 | 256972 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2ccc6cc21.c17cccc(C)c1.S5(=O)(=O)C7.CC4=O.N56 |
COC(=O)C(C)CNC(=O)Nc1cccc(CC(F)(F)F)c1 | 1290924 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c16cccc7c1.C2(=O)C(C)C5.C7C(F)(F)F.C34=O.CO2.N35.N46 |
CCNC(=O)COc1cccc(NC(=O)Nc2cn[nH]c2)c1 | 1844983 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][#C] | c17cccc9c1.c1%10cn[nH]c1.C3(=O)C6.C45=O.CC8.N38.O67.N49.N5%10 |
COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cn1 | 125436 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c14ccc6cn1.c17cccc5c1.O5C(F)F.C37=O.CO4.N36 |
Cc1cc(S(=O)(=O)Nc2ncnc3sccc23)ccc1F | 75713 | [C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc(S4(=O)=O)ccc1F.c15ncnc2sccc12.N45 |
COc1ccc(NC(=O)NC(C)c2ccc(F)c(F)c2)cc1OC | 582480 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.c19ccc(F)c(F)c1.C34=O.C79C.CO5.N38.N47.O6C |
CCc1ccc(C(=O)Nc2cc(Cl)c(=O)n(C)c2)o1 | 1731350 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2][O][Ring1][P] | c14cc(Cl)c(=O)n(C)c1.c16ccc5o1.C35=O.CC6.N34 |
CCCNC(=O)Cn1nnc(CO)c1C(C)(C)C | 842172 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | n14nnc5c16.C2(=O)C4.C6(C)(C)C.CCC3.N23.C5O |
CC(NC(=O)NCC1(c2ccccc2)CC1)c1ccncc1 | 609804 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c19ccccc1.c18ccncc1.C179CC1.CC58.C34=O.N35.N46.C67 |
CCOc1cc(C(NC(C)=O)NC(C)=O)ccc1OC | 1595929 | [C][C][O][C][=C][C][Branch1][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#C][O][C] | c15cc9ccc16.C789.C2(C)=O.C3(C)=O.CC4.O45.N27.N38.O6C |
Cc1cc(C)cc(-c2nnc(SC3CCOC3=O)o2)c1 | 121756 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][O][Ring1][N][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.c16nnc4o1.C15CCOC1=O.S45 |
O=C(Cn1cccnc1=O)NC(c1cccs1)C1CCCC1 | 428791 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | n14cccnc1=O.c15cccs1.C16CCCC1.O=C2C4.C356.N23 |
CCOC(=O)Cc1c(C)nc(Cn2cccn2)[nH]c1=O | 535370 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][NH1][C][Ring1][=N][=O] | c17c(C)nc6[nH]c1=O.n15cccn1.C3(=O)C7.CC4.O34.C56 |
COc1ccc(C(=O)N(C)C2CCCCCC2)cn1 | 439997 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][P] | c14ccc6cn1.C15CCCCCC1.C36=O.N35C.CO4 |
CCCn1cc(NC(=O)Cn2cncn2)ccc1=O | 680358 | [C][C][C][N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Ring1][#C][=O] | n15cc4ccc1=O.n16cncn1.C3(=O)C6.CCC5.N34 |
Cc1nc2ccccc2c2nn(CC(=O)N3CCCCC3C)c(=O)n12 | 222867 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring1][S] | Cc1nc2ccccc2c2nn5c(=O)n12.N14CCCCC1C.C5C4=O |
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccs1 | 564801 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2c(c1)OCCO2.c15cccs1.CN34.C35=O.C46 |
O=C(c1cccc(-c2ccoc2)c1)N(CCC(F)(F)F)C1CCC1 | 1735227 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] | c16cccc7c1.C4CC(F)(F)F.c17ccoc1.C15CCC1.O=C36.N345 |
COC(=O)C1OC(C)(OC)C(C)(OC)OC1C(=O)OC | 24810 | [C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][Ring1][O][C][O][C][Ring1][N][C][=Branch1][C][=O][O][C] | C16OC4(C)C5(C)OC17.C26=O.C37=O.CO2.O4C.O5C.O3C |
CN(C)S(=O)(=O)NC(=O)Cc1cn(C)c2ccccc12 | 693377 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cn(C)c2ccccc12.CN(C)S(=O)(=O)N3.C3(=O)C4 |
COCC(C)OC(=O)C1Cc2ccccc2N1C(C)=O | 1058943 | [C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][=O] | C17Cc2ccccc2N14.C5C6C.C37=O.C4(C)=O.CO5.O36 |
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