SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1c(C(F)(F)F)nn(CC(=O)NC(C)(C)C)c1=O | 1521321 | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][P][=O] | Cn1c5nn4c1=O.C5(F)(F)F.C4C2=O.C3(C)(C)C.N23 |
Cc1cccc(OCC(=O)NC2CCc3c(F)cccc32)c1 | 762254 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N4C1CCc2c(F)cccc21.Cc1cccc6c1.C5C4=O.O56 |
O=C(OCc1nc2ccccc2[nH]1)c1cccc2c1OCO2 | 1888838 | [O][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c16nc2ccccc2[nH]1.c15cccc2c1OCO2.O=C35.O34.C46 |
Cc1cc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)c(C)o1 | 1057436 | [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][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1cc6c(C)o1.N14CCN5CC1.c17ccc(O)cc1.C46=O.C57=O |
CCc1cccc(OC2CN(C(=O)c3cnc(N(C)C)nc3C)C2)c1 | 1567391 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | c18cnc7nc1C.c19cccc6c1.C15CN4C1.C48=O.N7(C)C.CC9.O56 |
OC1CCC(Nc2nc3ccccc3nc2N2CCOCC2)CC1 | 1467037 | [O][C][C][C][C][Branch2][Ring1][Branch2][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | c14nc2ccccc2nc15.OC1CCC6CC1.N15CCOCC1.N46 |
CCNC(=O)C(C)(C)CNC(=O)Nc1cc(-c2ncco2)ccc1C | 1731542 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][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] | c18cc9ccc1C.C3(=O)C(C)(C)C7.c19ncco1.C45=O.CC6.N36.N47.N58 |
Cc1cccc(C2(C(=O)N3CCn4c(C)nnc4C3)CCC2)c1 | 936203 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | N15CCn2c(C)nnc2C1.Cc1cccc7c1.C167CCC1.C56=O |
O=C(NCCN1CCOCC1)c1cc(-c2cccc(Cl)c2)[nH]n1 | 518116 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][N][=Ring1][N] | c17cccc(Cl)c1.N15CCOCC1.c16cc7[nH]n1.O=C36.C4C5.N34 |
O=C(NCCC(=O)N1CCCc2ccccc21)c1cccc(F)c1 | 519700 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N14CCCc2ccccc21.c16cccc(F)c1.C5CC4=O.O=C36.N35 |
Cc1ncc(CNC(=O)Cc2csc(-c3ccccn3)n2)s1 | 1571801 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][S][Ring2][Ring1][Branch1] | Cc1ncc6s1.c17csc8n1.c18ccccn1.C4(=O)C7.C56.N45 |
Cn1nc(C(=O)N(CCO)Cc2ccccc2)c(=O)c2ccccc21 | 546420 | [C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1nc6c(=O)c2ccccc21.c17ccccc1.C36=O.N345.C4CO.C57 |
Cc1cc(NC(=O)CSc2nc3ncccn3n2)no1 | 202548 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | c17nc2ncccn2n1.Cc1cc6no1.C4(=O)C5.N46.S57 |
CCCCNC(=O)Nc1ccc(CC(=O)NC)cc1 | 1109606 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c16ccc7cc1.CCCC5.C7C4=O.C23=O.N25.N36.N4C |
COc1ccccc1C#CCNC(=O)c1ccccc1F | 1522058 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccccc1C#CC4.c15ccccc1F.C25=O.CO3.N24 |
O=C(Nc1ccc(Cl)cc1)N1CCc2[nH]ncc2C1 | 1015809 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2[nH]ncc2C1.c15ccc(Cl)cc1.O=C34.N35 |
Brc1ccc2ncnc(NCCN3CCOCC3)c2c1 | 314088 | [Br][C][=C][C][=C][N][=C][N][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Brc1ccc2ncnc6c2c1.N15CCOCC1.C4C5.N46 |
O=C(c1ccc2ncnc(N3CCCCC3)c2c1)N1CCCCC1 | 1088384 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][N][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] | c16ccc2ncnc5c2c1.N15CCCCC1.N14CCCCC1.O=C46 |
COCCCNC(=O)Nc1ccc(Cl)cc1F | 582641 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | c16ccc(Cl)cc1F.C4CC5.C23=O.CO4.N25.N36 |
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccn3)ccc21 | 1585316 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | Cn1c(=O)oc2cc(S4(=O)=O)ccc21.c15ccccn1.N45 |
COc1ccc(CN(C)C(=O)Cc2c(C)nn(CC(C)C)c2C)cc1 | 1861338 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][#Branch1] | c18c(C)nn6c1C.c14ccc7cc1.C3(=O)C8.C6C(C)C.N35C.CO4.C57 |
Cc1ccc(SCCn2c(C)csc2=O)nc1 | 1561322 | [C][C][=C][C][=C][Branch1][#C][S][C][C][N][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=O][N][=C][Ring1][S] | Cc1ccc5nc1.n14c(C)csc1=O.C3C4.S35 |
Cn1cc(NC(=O)C2CC2c2ccc(Br)cc2)cn1 | 1849082 | [C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c16ccc(Br)cc1.Cn1cc4cn1.C15CC16.C35=O.N34 |
COc1ccc(OCC(=O)NCC(C)(C)N2CCOCC2)cc1 | 1617698 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.N18CCOCC1.C7C8(C)C.C4C3=O.CO5.O46.N37 |
CN(Cc1ccncn1)c1cc(-c2ccccc2)nc2ccnn12 | 1033259 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1] | c14cc6nc2ccnn12.c15ccncn1.c16ccccc1.CN34.C35 |
CC(=O)NCC(=O)NCC(=O)Nc1ccc(C(C)(C)C)cc1 | 819010 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c17ccc8cc1.C5C3=O.C6C4=O.C8(C)(C)C.CC2=O.N25.N36.N47 |
CC12CCC(C(=O)N3CCN(c4ccccc4)CC3)(OC1=O)C2(C)C | 129376 | [C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][Branch1][#Branch1][O][C][Ring2][Ring1][Ring2][=O][C][Ring2][Ring1][=Branch1][Branch1][C][C][C] | CC12CCC7(OC1=O)C2(C)C.N15CCN6CC1.c16ccccc1.C57=O |
O=C(NCC(O)c1ccccc1)c1ccccc1Cl | 458299 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15ccccc1.C3C5O.O=C24.N23 |
CC(C)c1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)C2 | 876014 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P] | c16nnc2n1CCN3C2.c15ccc(Cl)cc1.C3(=O)C4.CC6C.O45 |
COC(=O)c1ccc(N)c(Oc2ccc(F)cc2)c1 | 787004 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C] | c16ccc(N)c4c1.c15ccc(F)cc1.C36=O.CO3.O45 |
O=C(CCC(=O)Nc1cccc(F)c1F)Nc1nccs1 | 909215 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=N][C][=C][S][Ring1][Branch1] | c15cccc(F)c1F.O=C2CCC3=O.c14nccs1.N35.N24 |
COc1ccc(C(C)NC(=O)C(C)OC)c(OC)c1 | 755036 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc7c5c1.C2(=O)C3C.C67C.CO4.N26.O3C.O5C |
Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1C1CCCC1 | 55013 | [C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Ring1][P][C][C][C][C][C][Ring1][Branch1] | Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n14.C14CCCC1 |
CC1CCCC(CNC(=O)c2csc(-c3cnn(C)c3)n2)C1 | 760287 | [C][C][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Branch1] | CC1CCCC7C1.c16csc8n1.c18cnn(C)c1.C46=O.C57.N45 |
Cn1cccc(NC(=O)c2ccccc2Cc2ccccc2)c1=O | 1061887 | [C][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1cccc4c1=O.c15ccccc16.c17ccccc1.C35=O.N34.C67 |
COc1ccc(-c2csc(N(CC3CCCO3)C(C)=O)n2)cc1 | 27345 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=O][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c19csc7n1.C18CCCO1.N467.C4(C)=O.CO5.C68 |
COc1ccc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1 | 345034 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc7cc1.N16CCOCC1.c18ccco1.C5C68.C37=O.CO4.N35 |
CCOc1ccc2cc(C(=O)N(CC)CCO)[nH]c2c1 | 1565989 | [C][C][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][NH1][C][Ring1][=N][=C][Ring1][P] | c15ccc2cc8[nH]c2c1.C38=O.N367.C7CO.CC4.O45.C6C |
Cc1ccccc1OCC(=O)NCCCn1ncccc1=O | 506407 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | Cc1ccccc14.n16ncccc1=O.C3C2=O.C5CC6.O34.N25 |
C=CCCC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1 | 933328 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17ccc(C)cc1.C=CCCC4=O.c16nc7no1.C56 |
CCCn1c(C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C | 1733929 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c14c(C)cc(C)cc1C.n15c6nnc1C.C3C2=O.CCC5.S36.N24 |
Cc1nnc(C(C)OC(=O)c2cccn2Cc2ccccc2)o1 | 924609 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | Cc1nnc7o1.c15cccn16.c18ccccc1.C47C.C35=O.O34.C68 |
C=CCN1CCN(C(=O)COc2ccccc2Br)CC1 | 324771 | [C][=C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][P] | N16CCN3CC1.c15ccccc1Br.C3(=O)C4.C=CC6.O45 |
CCC1CCCN1C(=O)CCn1c(C)cc2ccccc21 | 757864 | [C][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14c(C)cc2ccccc21.C15CCCN13.C3(=O)CC4.CC5 |
O=C(OCc1ccccc1)N1CCC2CC(CO)OC2C1 | 1401519 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Branch1][Ring1][C][O][O][C][Ring1][#Branch1][C][Ring1][O] | N14CCC2CC6OC2C1.c17ccccc1.O=C34.O35.C57.C6O |
CC(NC(=O)c1cc2cc(Cl)ccc2o1)C(=O)NCc1ccco1 | 813952 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cc2cc(Cl)ccc2o1.CC5C4=O.c18ccco1.C37=O.N35.N46.C68 |
Cn1c(=NC(=O)c2ccc(=O)[nH]c2)sc2ccccc21 | 297035 | [C][N][C][=Branch1][P][=N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(=NC3=O)sc2ccccc21.c13ccc(=O)[nH]c1 |
Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2CCc1ccccc1 | 54248 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][Branch1][S][C][C][O][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc6n24.c15ccccc1.C3CO.C4C5.S36 |
Cc1csc(CCNC(=O)Cc2ccc(OC(F)(F)F)cc2)n1 | 642368 | [C][C][=C][S][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c17ccc4cc1.Cc1csc6n1.O4C(F)(F)F.C3(=O)C7.C6C5.N35 |
Cc1nn(C)c(C)c1NC(=O)CNc1ccc2c(c1)C(=O)CCC2 | 1289961 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2] | c16ccc2c(c1)C(=O)CCC2.Cc1nn(C)c(C)c15.C3(=O)C4.N35.N46 |
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)CC(N)=O)c12 | 626908 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1nn(C)c2nc7cc6c12.c17ccccc1.C5C(N)=O.C46=O.N45C |
COc1ccc(Cl)cc1-c1cc(NC(=O)C2CCOCC2)[nH]n1 | 934832 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][NH1][N][=Ring1][=C] | c14ccc(Cl)cc17.c17cc5[nH]n1.C16CCOCC1.C36=O.CO4.N35 |
CC(C)Oc1nc(NCCS(N)(=O)=O)ccc1N | 482147 | [C][C][Branch1][C][C][O][C][=N][C][Branch1][N][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][=N][N] | c13nc5ccc1N.C4CS(N)(=O)=O.CC2C.O23.N45 |
CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl | 1768099 | [C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][Branch1][C][Cl][Cl] | CC17CC1(Cl)Cl.c16ccccc1.C5C4=O.C37=O.O35.N46 |
C#CCCNS(=O)(=O)c1c(C)cc(C)cc1C | 1692144 | [C][#C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | S3(=O)(=O)c1c(C)cc(C)cc1C.C#CCC2.N23 |
COC(=O)N1CCC(CNS(=O)(=O)c2ccc(C)cc2C)CC1 | 588165 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc(C)cc1C.N14CCC7CC1.C34=O.CO3.C57.N56 |
Cc1cccc(NC(=O)N2CCOCC2C2CC2)c1C | 1359992 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C] | Cc1cccc5c1C.N14CCOCC16.C34=O.C16CC1.N35 |
O=C(Cc1ccccc1Br)N1CCCC1c1ccccn1 | 512218 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc1Br.N12CCCC14.c14ccccn1.O=C2C3 |
C#CCOC(=O)CCCNC(=O)NC1CCCCC1 | 670322 | [C][#C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C2(=O)CCC6.C17CCCCC1.C#CC5.C34=O.O25.N36.N47 |
CCCCN(Cc1ccsc1)C(=O)Cc1c[nH]cn1 | 755588 | [C][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][Ring1][Branch1] | c16ccsc1.c15c[nH]cn1.CCCC3.C2(=O)C5.N234.C46 |
CC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1 | 1772492 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(S4(=O)=O)cc1.N14c2ccccc2CC1C.CC5=O |
CC1NC(=O)COC12CCN(C(=O)CCc1ccccc1)CC2 | 1750861 | [C][C][N][C][=Branch1][C][=O][C][O][C][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | CC1NC(=O)COC12CCN3CC2.c14ccccc1.C3(=O)CC4 |
O=C(NCC1CCCC1)N(Cc1ccncc1)Cc1cccnc1 | 816328 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18ccncc1.c19cccnc1.C17CCCC1.O=C23.N356.N24.C47.C58.C69 |
COc1ccc(OC)c(CCNC(=O)Nc2ccccn2)c1 | 750082 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][P][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15ccc6c9c1.c18ccccn1.C9C7.C34=O.CO5.O6C.N37.N48 |
COc1ccc(C)cc1N(C)C(=O)c1nc(-c2ccncc2)no1 | 279696 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14ccc(C)cc15.c16nc7no1.c17ccncc1.N35C.C36=O.CO4 |
CN(C)C(=O)c1ccc(Cl)cc1NC(=O)NCCO | 678549 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O] | c17ccc(Cl)cc16.CN2C.C27=O.C34=O.C5CO.N36.N45 |
Cc1ccc(Nc2nnc(C(C#N)NC(=O)CC(C)C)s2)cc1 | 466850 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=N][N][=C][Branch1][P][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c15nnc7s1.C3(=O)CC(C)C.C47C#N.N56.N34 |
CCCCN1CCN(C(=O)C(c2ccc(F)cc2)N(C)C)CC1=O | 1453906 | [C][C][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][=O] | N15CCN3CC1=O.c16ccc(F)cc1.C3(=O)C46.CCCC5.N4(C)C |
Cc1cc(C)cc(OC(C)C(=O)N2CCCc3c(cnn3C)C2)c1 | 1795214 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][#Branch1] | N14CCCc2c(cnn2C)C1.Cc1cc6cc(C)c1.C5(C)C4=O.O56 |
COc1ccc(-c2nnc(SCc3cnc(C)cn3)n2C)cc1 | 1272443 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][=C][S][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][N][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.c18nnc7n1C.c16cnc(C)cn1.CO4.S57.C56 |
CN(C)C(=O)c1cccc(C(=O)Oc2cccc(-n3cccn3)c2)c1 | 1183317 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c17cccc8c1.c16cccc9c1.n19cccn1.CN5C.C57=O.C48=O.O46 |
CCc1ccc(Cn2nc(C)nc2COCC2CCCO2)cc1 | 1928320 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.n15nc(C)nc17.C16CCCO1.CC8.C59.C37.O34.C46 |
O=C(NC1COc2ccccc21)c1cccnc1OCC(F)F | 1351127 | [O][=C][Branch1][#C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | N3C1COc2ccccc21.c16cccnc15.C4C(F)F.O=C36.O45 |
Cc1ccc(OC2CCN(C(=O)c3sc(C)nc3C)CC2)nn1 | 1502123 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][Ring1][#C][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc5nn1.C16CCN4CC1.c17sc(C)nc1C.C47=O.O56 |
Cc1cc(C(=O)NCCCOc2ccc(F)cc2)[nH]n1 | 696160 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][Ring1] | c15ccc(F)cc1.Cc1cc7[nH]n1.C6CC4.C37=O.N36.O45 |
CCNC(=O)c1cc2occc2n1Cc1ccccc1C | 544002 | [C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15cc2occc2n16.c17ccccc1C.C35=O.CC4.N34.C67 |
Cc1ccn2c(=NC(=O)c3cc(-c4ccccc4F)on3)[nH]nc2c1 | 1904918 | [C][C][C][=C][N][C][=Branch2][Ring1][Branch2][=N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][NH1][N][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2c(=NC5=O)[nH]nc2c1.c16ccccc1F.c15cc6on1 |
Cc1cc(C(=O)N2CCc3ccc(O)cc3C2)[nH]n1 | 655004 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O][NH1][N][=Ring2][Ring1][C] | N14CCc2ccc(O)cc2C1.Cc1cc5[nH]n1.C45=O |
Cc1nc2ccccc2n1Cc1c(N)cccc1Br | 485026 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Br] | Cc1nc2ccccc2n13.c14c(N)cccc1Br.C34 |
Nc1ccc2c(c1)CCN2C(=O)CCc1cccs1 | 554813 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1] | Nc1ccc2c(c1)CCN23.C3(=O)CC4.c14cccs1 |
Cn1cc(CC(=O)NCCCn2cccc2)c2ccccc21 | 962961 | [C][N][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1cc6c2ccccc21.n15cccc1.C6C3=O.C4CC5.N34 |
O=C(c1ccco1)N1CCOC(COc2ccc(F)cc2)C1 | 490887 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | N13CCOC7C1.c15ccc(F)cc1.c16ccco1.O=C36.C47.O45 |
CC1CN(C(=O)Cc2c(F)cccc2F)CC(C)O1 | 1292141 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN3CC(C)O1.c14c(F)cccc1F.C3(=O)C4 |
CC(C)c1nn(C)cc1CNCCc1cccc2cccnc12 | 657193 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2cccnc12.c15nn(C)cc16.CC5C.C4C7.C36.N34 |
O=C1NCC2CN(Cc3ccccc3OCc3ccccn3)CCN12 | 1414325 | [O][=C][N][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][N][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | O=C1NCC2CN6CCN12.c18ccccc15.c17ccccn1.C68.O45.C47 |
Cc1c(CCC(=O)N(C(C)C)C(C)C)cnn1C | 1348388 | [C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=N][N][Ring1][S][C] | Cc1c5cnn1C.C5CC2=O.N234.C3(C)C.C4(C)C |
CCC(=O)N1CCc2cc(C(=O)Nc3cnn(CCOC)c3)ccc21 | 999611 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][Branch1][C][C][O][C][C][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc8ccc21.c17cnn9c1.CCC4=O.C58=O.C9C6.N57.O6C |
N#CC1CN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CCO1 | 1857657 | [N][#C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N][C][C][O][Ring2][Ring1][Ring2] | N#CC1CN4CCO1.c16ccc(F)cc1.c15ccc6s1.C45=O |
CCC(CC)C1CC(NC(=O)c2ccon2)CCO1 | 1556889 | [C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][O][Ring1][=C] | C16CC4CCO1.CCC6CC.c15ccon1.C35=O.N34 |
Cc1ccc(NCC(=O)Nc2cccc(C(=O)NC(C)C)c2)cc1 | 900002 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18cccc9c1.C5C3=O.C49=O.C6(C)C.N57.N38.N46 |
CCn1c(C(C)C)nc2cc(NC(=O)Cn3cc(C)nn3)ccc21 | 307773 | [C][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][N][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] | n16c8nc2cc5ccc21.n17cc(C)nn1.C4(=O)C7.C8(C)C.CC6.N45 |
COCCSc1nnc(Cc2ccccc2OC)o1 | 900451 | [C][O][C][C][S][C][=N][N][=C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][=C] | c17ccccc14.c18nnc6o1.C3C5.CO3.S58.C67.O4C |
COCCN(Cc1ccsc1)C(=O)c1ccccc1OC | 593532 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17ccccc14.c18ccsc1.C3C5.N256.C27=O.CO3.C68.O4C |
O=C1CCC(C(=O)N2CCOCC2)CN1CCCc1ccccc1 | 1742346 | [O][=C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][=C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CCC4CN15.N13CCOCC1.c16ccccc1.C5CC6.C34=O |
C=CCCOCC(=O)Nc1ccn(-c2ccccc2)n1 | 801190 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c16ccn7n1.c17ccccc1.C=CCC4.C5C3=O.O45.N36 |
Cc1nn(C)c(C)c1CC(=O)N(Cc1ccc(Cl)cc1)C1CC1 | 606572 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | Cc1nn(C)c(C)c15.c16ccc(Cl)cc1.C5C2=O.N234.C14CC1.C36 |
CC(NC(=O)Nc1ccnn1C(C)C)c1cc2ccccc2o1 | 584464 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.c16ccnn17.CC58.C34=O.C7(C)C.N35.N46 |
CC(C)N(C)C(=O)c1cccnc1SCc1ccc(F)cc1 | 1209214 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccnc17.c16ccc(F)cc1.CC3C.N23C.C25=O.S47.C46 |
Cc1ccccc1S(=O)(=O)NCC(=O)c1ccc(F)cc1 | 1838479 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1ccccc1S3(=O)=O.c14ccc(F)cc1.C2C4=O.N23 |
Cc1cccc(CCNC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1 | 811033 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][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][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.C15CC(=O)N6C1.C6C(F)(F)F.C7C4.C35=O.N34 |
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