SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(F)ccc1NS(=O)(=O)c1ccc(N)cc1 | 354072 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(N)cc1.Cc1cc(F)ccc13.N23 |
Cc1c(C(=O)N(CCC#N)Cc2cccnc2)oc2ccccc12 | 1672198 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.c17cccnc1.C4CC#N.C36=O.N345.C57 |
CCn1c(=O)c2ccccc2n2c(CN(C)CCOC)nnc12 | 746898 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch2][C][N][Branch1][C][C][C][C][O][C][=N][N][=C][Ring2][Ring1][Branch1][Ring1][N] | n16c(=O)c2ccccc2n2c7nnc12.N45C.C5C3.CC6.C47.O3C |
Cc1cc(NC(=O)c2n[nH]c3ccc(N)cc23)on1 | 646431 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Ring1][#Branch1][O][N][=Ring2][Ring1][C] | c16n[nH]c2ccc(N)cc12.Cc1cc5on1.C46=O.N45 |
O=C(CN1C(=O)CSc2ncccc21)NCc1cccc(F)c1 | 140445 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=C3CN1C(=O)CSc2ncccc21.c15cccc(F)c1.N34.C45 |
CCCCc1nnc(NC(=O)c2ccc(CNC(N)=O)cc2)s1 | 1801681 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][S][Ring2][Ring1][Ring1] | c17ccc9cc1.c18nnc6s1.CCCC8.C37=O.C4(N)=O.N36.C59.N45 |
Cc1ccccc1NC(=O)CNc1ccc(C)c(-n2cnnn2)c1 | 385229 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][N] | c16ccc(C)c7c1.Cc1ccccc15.n17cnnn1.C3(=O)C4.N35.N46 |
O=C(Nc1cccc(N2CCNC2=O)c1)c1ccoc1 | 519224 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][=C][O][C][=Ring1][Branch1] | c14cccc6c1.N16CCNC1=O.c15ccoc1.O=C35.N34 |
Cc1cccc(CNC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c1 | 1901526 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Ring2] | n15cc(Cl)c(=O)[nH]c1=O.Cc1cccc6c1.C3(=O)C5.C46.N34 |
CCNC(=O)c1ccc(CNC(=O)N2CCOCC2C2CC2)cc1 | 1363610 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.N15CCOCC1%10.C38=O.C45=O.C1%10CC1.CC6.N36.C79.N47 |
CC(C)NC(=O)C(C)Nc1cc(Br)ccc1F | 482394 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c15cc(Br)ccc1F.C2(=O)C4C.CC3C.N23.N45 |
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)c1ccoc1C | 901814 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c15cc7sc14.c16ccoc1C.C7(C)(C)C.C25=O.C36=O.CO2.N34 |
CCN(CC(=O)N(C)C)c1nc2ccc(N)cc2s1 | 850873 | [C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c16nc2ccc(N)cc2s1.C5C3=O.N456.N3(C)C.CC4 |
Cc1nn2cnnc2c(C)c1CCC(=O)Nc1ccc2[nH]ccc2c1 | 971547 | [C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | Cc1nn2cnnc2c(C)c15.c14ccc2[nH]ccc2c1.C5CC3=O.N34 |
CC(=O)N1CCc2ccccc2C1CC(=O)OCC(=O)N1CCCC1 | 1862848 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | N14CCc2ccccc2C1CC3=O.N15CCCC1.C6C5=O.CC4=O.O36 |
CCOC(=O)c1sc(NC(=O)c2cccnc2OCC)nc1C | 181495 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=N][C][=Ring1][P][C] | c19sc8nc1C.c1%10cccnc17.C39=O.C4%10=O.CC5.O35.N48.O67.C6C |
CC(C)Cc1noc(C2CCCN(C(=O)c3c(O)cccc3O)C2)n1 | 910047 | [C][C][Branch1][C][C][C][C][=N][O][C][Branch2][Ring1][O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c15c(O)cccc1O.C17CCCN4C1.c16noc7n1.CC(C)C6.C45=O |
CSc1ccc(NC(=O)C2CCCCN2C(=O)c2ccco2)cc1 | 1695853 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc5cc1.C16CCCCN14.c17ccco1.C36=O.C47=O.CS8.N35 |
CCn1ccc(=O)n(Cc2cccc(Cl)c2)c1=O | 246693 | [C][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C][=O] | n13ccc(=O)n4c1=O.c15cccc(Cl)c1.CC3.C45 |
Cc1nccc(NC(=O)C2CCC(C)O2)c1Cl | 1542916 | [C][C][=N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][#C][Cl] | Cc1nccc4c1Cl.C15CCC(C)O1.C35=O.N34 |
CNC(=O)c1ccc(NC(=O)N(C)Cc2ccccn2)cc1 | 839685 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c19ccccn1.C38=O.C45=O.N56C.CN3.N47.C69 |
N#Cc1cccc(OCCCn2ccnc2-c2ccccn2)c1 | 1480273 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc4c1.n15ccnc16.c16ccccn1.C3CC5.O34 |
COC(=O)c1ccc(N2CCC3CCCCC32)nn1 | 1237266 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring1][#C] | N15CCC2CCCCC21.c16ccc5nn1.C46=O.CO4 |
NC(=O)NCCCCC(=O)Nc1cccc(N2CCCC2=O)c1 | 148012 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | C5CCCC4=O.c16cccc7c1.N17CCCC1=O.NC3=O.N35.N46 |
CCN(CC)C(=O)N1CCCC(C(=O)Nc2cccc(F)c2)C1 | 1633755 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] | N14CCCC9C1.c18cccc(F)c1.N367.C34=O.C59=O.CC6.C7C.N58 |
COC(=O)c1ccc(-c2cc(=O)cc[nH]2)cc1Cl | 878009 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1][C][=C][Ring1][=N][Cl] | c14ccc5cc1Cl.c15cc(=O)cc[nH]1.C34=O.CO3 |
O=C(CCCNC(=O)c1cccs1)Nc1ccccc1F | 245259 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.O=C2CCC4.c16cccs1.C36=O.N34.N25 |
CCN(Cc1cccs1)S(=O)(=O)c1cccc(C(C)=O)c1 | 354902 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | S4(=O)(=O)c1cccc5c1.c16cccs1.N234.C5(C)=O.CC2.C36 |
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 | 455518 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1n[nH]c(C)c16.N15CCN4CC1.c17ccccc1.C3(=O)C5.C47=O.N36 |
COC(=O)C(C)CNC(=O)Nc1nnc(-c2ccsc2)s1 | 1290553 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2] | C3(=O)C(C)C6.c17nnc8s1.c18ccsc1.C45=O.CO3.N46.N57 |
Cc1nnc(C2CC3OCCC3N(Cc3sccc3C)C2)o1 | 1497436 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][S][O][Ring2][Ring1][Branch1] | C16CC2OCCC2N4C1.Cc1nnc6o1.c15sccc1C.C45 |
N#Cc1cccc(CNC(=O)c2ccc(N)nn2)c1 | 727825 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][=C][Ring1][P] | N#Cc1cccc6c1.c15ccc(N)nn1.C35=O.C46.N34 |
Cc1ccc(N2CCOC3CN(Cc4ccoc4)CC32)nn1 | 1926692 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][O][Ring1][#C][N][=N][Ring2][Ring1][Branch1] | N16CCOC2CN5CC21.Cc1ccc6nn1.c17ccoc1.C57 |
CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OC)c1 | 135859 | [C][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c17cccc4c1.c18nc9no1.c19ccccc1.N356.C37=O.CC5.C68.O4C |
CC(C)S(=O)(=O)c1noc(C(=O)Nc2ccccc2)c1N | 1142058 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N] | CC(C)S(=O)(=O)c1noc5c1N.c14ccccc1.C35=O.N34 |
CCc1cc(CC)c(NC(=O)N2CCC(OC)C2)c(CC)c1 | 1566998 | [C][C][C][=C][C][Branch1][Ring1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][Ring1][#Branch1][C][Branch1][Ring1][C][C][=C][Ring2][Ring1][Ring2] | c17cc8c6c9c1.N14CCC5C1.C34=O.CC7.C8C.N36.O5C.C9C |
COc1ccc2c(ccn2CC(=O)N(C)C(C)C)c1 | 1209200 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][P] | c14ccc2c(ccn26)c1.C6C3=O.N35C.C5(C)C.CO4 |
CCc1cc(C)c(C(=O)Nc2c(C)noc2CC)o1 | 1327161 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][O][Ring1][P] | c16cc(C)c5o1.c14c(C)noc17.C35=O.CC6.N34.C7C |
CCCOc1cc(NCc2ccccc2F)ncn1 | 1244482 | [C][C][C][O][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=N][Ring1][#C] | c14cc6ncn1.c17ccccc1F.CCC3.O34.N56.C57 |
Cc1ccc(-n2ncc(C(=O)N(C)CC(N)=O)c2C2CC2)cc1Cl | 985389 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=C][Ring1][=N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1ccc6cc1Cl.n16ncc5c17.C4C(N)=O.C35=O.N34C.C17CC1 |
O=C(COCC1CCCO1)Nc1c[nH]cc(Br)c1=O | 1913052 | [O][=C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c15c[nH]cc(Br)c1=O.C16CCCO1.O=C2C3.O34.C46.N25 |
COc1cccc2c1C(c1ccc3c(c1)CCO3)NCC2 | 1930752 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][N][C][C][Ring1][#C] | c14cccc2c1C(c1ccc3c(c1)CCO3)NCC2.CO4 |
CCc1c(C)nn(CCNC(=O)c2cn3cc(C)ccc3n2)c1C | 1403634 | [C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=Ring2][Ring1][Branch1][C] | c16cn2cc(C)ccc2n1.c18c(C)nn7c1C.C7C5.C46=O.CC8.N45 |
Nc1ccc2[nH]nc(C(=O)N3CCCC(O)C3)c2c1 | 646460 | [N][C][=C][C][=C][NH1][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2[nH]nc5c2c1.N14CCCC(O)C1.C45=O |
C=CCn1c(=O)oc2ccc(C(=O)Nc3ccccc3C)cc21 | 863536 | [C][=C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | n17c(=O)oc2ccc6cc21.c15ccccc1C.C=CC7.C46=O.N45 |
O=C(NCCN1CCCS1(=O)=O)c1cc2ccccc2cc1O | 832908 | [O][=C][Branch1][#C][N][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O] | c16cc2ccccc2cc1O.N15CCCS1(=O)=O.O=C36.C4C5.N34 |
NC(=O)C1CCN(C(=O)COc2ccccc2-c2ccccc2)C1 | 1821867 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | c15ccccc17.C16CCN3C1.c17ccccc1.C3(=O)C4.NC6=O.O45 |
CC(C(=O)Nc1nncs1)N1CCN(c2ccc(F)cc2)CC1 | 994049 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ccc(F)cc1.CC4C3=O.c15nncs1.N35 |
CC(C)(C)OC(=O)NCC(=O)Nc1cccnc1 | 1641356 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccnc1.CC5(C)C.C6C4=O.C23=O.O25.N36.N47 |
CCc1onc(C)c1NC(=O)C(C)Cc1ccccc1 | 1326524 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14onc(C)c13.C2(=O)C(C)C5.c15ccccc1.CC4.N23 |
O=C(NCCOc1ccc(F)cc1)c1ccc(F)c(F)c1 | 356998 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14ccc(F)cc1.O=C26.C5C3.N25.O34 |
CC1CN(C(=O)c2cn(Cc3ccccc3)nn2)c2ccccc21 | 1189560 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CC1CN4c2ccccc21.c15cn6nn1.c17ccccc1.C45=O.C67 |
COC(=O)C1CN(Cc2ncc(-c3cccc(F)c3)o2)CC(C)O1 | 1460026 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | C16CN5CC(C)O1.c18cccc(F)c1.c17ncc8o1.C46=O.CO4.C57 |
O=C(Cn1nnc2ccccc21)NCc1cccs1 | 1776956 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1] | n15nnc2ccccc21.c16cccs1.O=C3C5.N34.C46 |
COc1cccc(C(=O)N(Cc2cccn2C)C2CC2)c1OC | 836979 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1][O][C] | c14cccc8c15.c19cccn1C.C38=O.N367.C17CC1.CO4.C69.O5C |
COc1ccc2c(c1)OCC(CNC(=O)c1ccc(=O)[nH]c1)C2 | 1472860 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Ring2][Ring1][C] | c14ccc2c(c1)OCC7C2.c16ccc(=O)[nH]c1.C36=O.CO4.C57.N35 |
CC(=O)NCc1ccc(C(=O)NC(C)c2ccccc2F)cc1 | 384726 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c19ccccc1F.CC3=O.C47=O.C69C.N35.C58.N46 |
COC(=O)CCNS(=O)(=O)c1sccc1Br | 568253 | [C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | S4(=O)(=O)c1sccc1Br.C2(=O)CC3.CO2.N34 |
CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC2 | 169918 | [C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S5(=O)(=O)c1ccc2c(c1)CCC2.C3(=O)C4.N45C.CN3 |
Cc1cc(CN(C)C(=O)NCc2cnn(Cc3ccccc3)c2)no1 | 624696 | [C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=N][O][Ring2][Ring1][Branch2] | Cc1cc9no1.c1%10cnn8c1.c1%11ccccc1.N46C.C45=O.C69.N57.C7%10.C8%11 |
Cc1cc(CNc2ccc(F)c(F)c2)c(C)n1C | 733244 | [C][C][=C][C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][S][C] | Cc1cc5c(C)n1C.c14ccc(F)c(F)c1.C35.N34 |
O=C(C1CCN(c2cnc3nccnc3c2)CC1)N1CCCC1 | 1499559 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=C][N][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | c15cnc2nccnc2c1.C16CCN5CC1.N14CCCC1.O=C46 |
CCOCc1ccccc1NC(=O)NCc1ccc2c(c1)OCO2 | 1665691 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c1%10ccc2c(c1)OCO2.c19ccccc18.C34=O.CC5.O56.C69.N38.N47.C7%10 |
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1c(F)cccc1F | 400955 | [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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16ccc2c(c1)OCCO2.c15c(F)cccc1F.CN34.C35=O.C46 |
Cc1cc(C(=O)Nc2nc(-c3cccc(O)c3)cs2)on1 | 1567821 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][S][Ring1][N][O][N][=Ring2][Ring1][Ring2] | c17cccc(O)c1.Cc1cc6on1.c15nc7cs1.C46=O.N45 |
Cc1cnc(C(=O)N(C)C(C)c2cccc(Cl)c2)cn1 | 606986 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1cnc5cn1.c16cccc(Cl)c1.C35=O.N34C.C46C |
NC(=O)c1cnc(NC(=O)Cc2coc(-c3ccccc3)n2)s1 | 1535725 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][S][Ring2][Ring1][Ring2] | c16cnc5s1.c17coc8n1.c18ccccc1.C4(=O)C7.NC6=O.N45 |
CC(CNc1ncnc2c1cnn2C)N(C)c1ccccc1 | 730290 | [C][C][Branch1][P][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncnc2c1cnn2C.c16ccccc1.CC3C4.N36C.N45 |
CC1CCCC(Nc2nnnn2-c2ccccc2)C1C | 168899 | [C][C][C][C][C][C][Branch1][P][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C] | CC1CCCC4C1C.c13nnnn15.c15ccccc1.N34 |
O=C(COc1ccccc1)Nc1ccc(Oc2cccnc2)nc1 | 1352005 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c18ccc5nc1.c16ccccc1.c17cccnc1.O=C3C4.O46.N38.O57 |
CCN(CCCNC(=O)c1noc2c1CCCC2)c1ccccc1 | 334944 | [C][C][N][Branch2][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18noc2c1CCCC2.c17ccccc1.C5CC6.N457.C38=O.CC4.N36 |
Cc1cccc(C(=O)N(CC(F)(F)F)C2CC2)c1O | 567773 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][=C][Ring1][P][O] | Cc1cccc6c1O.C4C(F)(F)F.C36=O.N345.C15CC1 |
CC1CCCC1NS(=O)(=O)c1ccc(F)cc1 | 970519 | [C][C][C][C][C][C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(F)cc1.CC1CCCC13.N23 |
OCCN1CCN(c2ncc(Br)c3ccccc23)CC1 | 1210638 | [O][C][C][N][C][C][N][Branch2][Ring1][C][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][Ring1][P] | c15ncc(Br)c2ccccc12.N14CCN5CC1.OCC4 |
CC(CNC(=O)N(C)Cc1ccccn1)N(C)c1ccccc1 | 1846304 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccn1.c17ccccc1.CC4C5.C23=O.N36C.N47C.N25.C68 |
CNC(=O)COC(=O)c1ccc(NC(=O)C2CC2C)cc1 | 566737 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=C][Ring1][=N] | c19ccc7cc1.C4(=O)C6.C18CC1C.C39=O.C58=O.CN4.O36.N57 |
CCC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1 | 1914736 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c17cccc9c1.c19cn[nH]c1.CCC4=O.C58=O.N46.N57 |
CN(C)C(=O)c1ccc(-c2cc3ccccc3o2)cc1 | 1508110 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | c16cc2ccccc2o1.c15ccc6cc1.CN4C.C45=O |
COCCn1cc(NC(=O)N(C)C(C)c2ccc(C)s2)cn1 | 1827412 | [C][O][C][C][N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | n18cc7cn1.c19ccc(C)s1.C5C8.C34=O.N46C.C69C.CO5.N37 |
CNC(=O)C1CCCCN1C(=O)c1ccc(C(C)C)cc1 | 449694 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C14CCCCN13.c15ccc6cc1.C24=O.C35=O.C6(C)C.CN2 |
Cc1ccc(CN2CCC3(CC(Nc4ncccn4)CO3)C2)s1 | 1514292 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][C][Branch2][Ring1][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][N][C][Ring1][S][S][Ring2][Ring1][=Branch1] | N15CCC2(CC7CO2)C1.Cc1ccc8s1.c16ncccn1.C58.N67 |
Cc1c[nH]c(=O)n1-c1cccc(C(=O)NC(C)(C)C)c1 | 1834154 | [C][C][=C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | Cc1c[nH]c(=O)n15.c15cccc4c1.C3(C)(C)C.C24=O.N23 |
CC(C)COC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 | 765861 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C15CCN3CC1.c16ccc7nc1.CC(C)C4.C7(F)(F)F.C36=O.O45 |
Cc1ccc(NC2C(=O)Nc3cc(F)ccc32)cc1F | 320856 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C][F] | N4C1C(=O)Nc2cc(F)ccc21.Cc1ccc4cc1F |
c1ccc(C2c3cccn3CCN2Cc2noc(C3CC3)n2)cc1 | 1666721 | [C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | c1ccc(C2c3cccn3CCN24)cc1.c15noc6n1.C16CC1.C45 |
CCCC1CN(C(=O)CCN2C(=O)CCc3ccccc32)CCO1 | 1331222 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][O][Ring2][Ring1][Branch1] | C4(=O)CCN1C(=O)CCc2ccccc21.C15CN4CCO1.CCC5 |
CCOc1c(Cl)cccc1NC(=O)c1cc[nH]n1 | 738521 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | c14c5cccc1Cl.c16cc[nH]n1.C26=O.CC3.O34.N25 |
Cc1ccc(NC(=O)NC(C)c2cc(C)oc2C)cc1 | 1660967 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c17cc(C)oc1C.C34=O.C57C.N36.N45 |
O=C(CCC(=O)N1CCOCC1)NCc1ccccc1F | 447065 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=C2CCC3=O.c15ccccc1F.N13CCOCC1.N24.C45 |
CC(Cc1ccsc1)NS(=O)(=O)c1ccc(N)nc1 | 721467 | [C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(N)nc1.c14ccsc1.CC2C4.N23 |
COc1cc(C)ccc1NC(=O)c1scnc1C | 678879 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c13cc(C)ccc14.c15scnc1C.C25=O.CO3.N24 |
CSc1ccc(CNC(=O)NCC2CC2)cc1 | 668959 | [C][S][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C] | c19ccc8cc1.C34=O.C17CC1.CS9.C58.N35.N46.C67 |
Cn1nc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)ccc1=O | 1842892 | [C][N][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][C][=C][C][Ring2][Ring1][#Branch1][=O] | c17nc2ccccc2[nH]1.Cn1nc6ccc1=O.N15CCCC7C1.C56=O |
COc1cccc(N2CCN(C(=O)Cc3ccccc3OC)CC2)c1 | 1779377 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc7c1.N17CCN4CC1.c18ccccc16.C4(=O)C8.CO5.O6C |
Cc1cc(C(=O)N(C)C(c2ccccc2)C(F)(F)F)ncn1 | 1733253 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=N][Ring2][Ring1][Branch1] | Cc1cc5ncn1.C46C(F)(F)F.c16ccccc1.C35=O.N34C |
COc1ccc(C)cc1NC(=O)c1ccc(-c2cncnc2)nc1 | 1855393 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N] | c14ccc(C)cc15.c16ccc7nc1.c17cncnc1.C36=O.CO4.N35 |
CC(C)OC(=O)CN1CC(C)Oc2ccc(N)cc21 | 1619240 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][N] | N15CC(C)Oc2ccc(N)cc21.C3(=O)C5.CC4C.O34 |
Cc1ccc(-c2nnn(CC(=O)NC(C)(C)C)n2)cc1 | 85710 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c16nnn5n1.C5C3=O.C4(C)(C)C.N34 |
O=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)c(F)c1 | 1616480 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(F)c(F)c1.c16nnnn14.c15ccccc1.O=C3C2.S26.C45 |
CC(NC(=O)NCCc1nc(C(C)C)no1)C(=O)N1CCCCC1 | 928427 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c17nc8no1.N14CCCCC1.CC5C4=O.C23=O.C6C7.C8(C)C.N25.N36 |
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