SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)C(NC(=O)c1cc(F)ccc1OC)c1ccccc1 | 1002713 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(F)ccc14.c17ccccc1.C2(=O)C57.C36=O.CO2.N35.O4C |
COc1ccc(C(=O)N2CCOC3C(OC)CCC32)cc1Cl | 1494033 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][Cl] | N14CCOC2C5CCC21.c16ccc7cc1Cl.C47=O.CO6.O5C |
Cc1nc(CSc2ccc(C(=O)NC3CC3)cc2)cs1 | 239296 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][S][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | c19ccc7cc1.Cc1nc8cs1.C47=O.C16CC1.C58.S59.N46 |
CCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(C)=O)cc1 | 797455 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | C2(=O)C(C)(C)S(=O)(=O)c1ccc4cc1.C4(C)=O.CC3.O23 |
O=C(c1cc(C2CC2)on1)N1CCC1c1ccc(Cl)cc1 | 1350964 | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][N][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14cc6on1.N13CCC15.O=C34.C16CC1 |
CC1CCN(C(=O)c2scnc2C2CC2)C(C)C1 | 1354909 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][Ring1][P] | CC1CCN3C(C)C1.c14scnc15.C34=O.C15CC1 |
Cc1ccc(C)c(NC(=O)N2CCN(C(=O)c3nonc3N)CC2)c1 | 446536 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c7c1.N15CCN6CC1.c18nonc1N.C45=O.C68=O.N47 |
CCN(CCOC)C(=O)c1cc(Br)cn1C1CC1 | 570629 | [C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cc(Br)cn17.N245.C5C3.C26=O.C17CC1.CC4.O3C |
Cn1nc(C(=O)NCC2CCCO2)c2ccccc2c1=O | 37758 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1nc5c2ccccc2c1=O.C16CCCO1.C35=O.N34.C46 |
O=C(c1ccoc1)N1CCN(c2ncccn2)CC1 | 348950 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14ncccn1.c15ccoc1.O=C35 |
Cc1ccc(C)c(N(CC(=O)NC(C)(C)C)S(C)(=O)=O)c1 | 120390 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.C3C2=O.C4(C)(C)C.S5(C)(=O)=O.N356.N24 |
CC(=O)NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1 | 624398 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.N14CCCC1=O.C35C4.C6(F)(F)F.CC2=O.N23 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)NC(CO)CC1CCCC1 | 1468098 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][Branch1] | Cc1nn7c(C)c15.c17ccccc1.C4(C6)CO.C16CCCC1.C35=O.N34 |
Cc1cc(C)c(CCNC(=O)C(C)c2c(C)nn(C)c2C)c(C)c1 | 812958 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(C)c1.c16c(C)nn(C)c1C.C3(=O)C6C.C5C4.N34 |
O=C1CCCCCN1CCC(=O)N1CCC2(CC1)OCCCC2O | 1405241 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C][Ring1][Branch2][O] | N13CCC2(CC1)OCCCC2O.O=C1CCCCCN14.C4CC3=O |
CC1CCN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)C1C | 1355943 | [C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C][C][Ring2][Ring1][Branch1][C] | c16ccc(F)cc1F.CC1CCN4C1C.C156CCOCC1.C45=O |
Cc1c(NC(=O)C2(c3cccc(F)c3)CCC2)cccc1C(N)=O | 1089473 | [C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O] | Cc1c5cccc17.c18cccc(F)c1.C168CCC1.C46=O.C7(N)=O.N45 |
O=C(CSc1ncn[nH]1)Nc1ccc(F)cc1Cl | 158217 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14ccc(F)cc1Cl.c15ncn[nH]1.O=C2C3.S35.N24 |
O=S(=O)(NCC1CCC1)c1ccc(F)c(C(F)(F)F)c1 | 668598 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | O=S3(=O)c1ccc(F)c5c1.C14CCC1.C5(F)(F)F.N23.C24 |
Cc1ccn2c(=NC(=O)C3Cc4ccccc4C(=O)O3)[nH]nc2c1 | 1904884 | [C][C][C][=C][N][C][=Branch2][Ring1][#Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][NH1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2c(=NC5=O)[nH]nc2c1.C15Cc2ccccc2C(=O)O1 |
CC(=O)Nc1cc2c(cc1N(C)C)[nH]c1ccccc12 | 52859 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | c14cc2c(cc15)[nH]c1ccccc12.CC3=O.N5(C)C.N34 |
O=C(c1cc2ccccc2oc1=O)N1CCC2(CC1)NCCNC2=O | 917669 | [O][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][C][N][C][Ring1][Branch2][=O] | N13CCC2(CC1)NCCNC2=O.c14cc2ccccc2oc1=O.O=C34 |
CCn1cc(NC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21 | 110973 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n18cc5c2ccccc21.c16ccc7cc1.C34=O.C7(N)=O.CC8.N35.N46 |
CCN(CC)C1COc2ccc(Br)cc2C1=O | 753622 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | C15COc2ccc(Br)cc2C1=O.N345.CC3.C4C |
Cc1ccccc1C(=O)NCC(=O)NC1CCCCC1 | 469433 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ccccc16.C15CCCCC1.C4C3=O.C26=O.N24.N35 |
CC(C)Cn1nccc1NC(=O)C1CCCN(CC(F)(F)F)C1 | 1562135 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CCCN3C1.n16nccc14.C3C(F)(F)F.CC(C)C6.C25=O.N24 |
Cc1ccc(CN2C(=O)C(=O)c3cccc(C)c32)cc1 | 92600 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | C4N1C(=O)C(=O)c2cccc(C)c21.Cc1ccc4cc1 |
O=C(CCOc1ccc(F)cc1)NC(C1CC1)C1CC1 | 1827806 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c14ccc(F)cc1.O=C2CC3.C567.C16CC1.C17CC1.O34.N25 |
CN(CC(=O)NCCO)S(=O)(=O)c1cc(Cl)ccc1Cl | 131815 | [C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S5(=O)(=O)c1cc(Cl)ccc1Cl.C3C2=O.CN35.C4CO.N24 |
CCC(CC#N)NC(=O)Cc1ccc(Br)cc1 | 745423 | [C][C][C][Branch1][Ring2][C][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.CCC3CC#N.C2(=O)C4.N23 |
COC(=O)NCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 | 662194 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2] | c17ccc2c(c1)OC(F)(F)O2.C6C5=O.C34=O.CO3.N46.N57 |
CCCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2 | 1771939 | [C][C][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][P] | c14nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2.CCC3.S34 |
CC1CCCN(c2ncnc(N3CCN(CCO)CC3)c2N)C1 | 539146 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring1][#C][N][C][Ring2][Ring1][=Branch1] | c15ncnc6c1N.CC1CCCN5C1.N16CCN4CC1.C4CO |
NC(=O)c1cccnc1N1CCN(CCOc2ccccc2)CC1 | 1802271 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c17cccnc16.N16CCN5CC1.c14ccccc1.NC7=O.C5C3.O34 |
Cc1cc(C(F)(F)F)nn1CCCNC(=O)C1CCC1 | 396042 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | Cc1cc6nn15.C6(F)(F)F.C5CC3.C14CCC1.C24=O.N23 |
CC(NC(N)=O)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 | 768854 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C] | c16ccc8cc1.n18nccc17.CC5C4=O.C7(F)(F)F.C3(N)=O.N35.N46 |
COC(=O)c1ccc(S(=O)(=O)Nc2cnc(C(C)(C)C)nc2)o1 | 1690593 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | c16ccc(S4(=O)=O)o1.c15cnc7nc1.C7(C)(C)C.C36=O.CO3.N45 |
Cc1csc(C(C#N)C(=O)CSc2ccc(C(C)C)cc2)n1 | 420495 | [C][C][=C][S][C][Branch2][Ring1][O][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | C4(C#N)C(=O)C3.c16ccc5cc1.Cc1csc4n1.C5(C)C.S36 |
COc1ccc(S(=O)(=O)NCC2CCC2)cc1Br | 410543 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][#C][Br] | c13ccc(S5(=O)=O)cc1Br.C16CCC1.CO3.N45.C46 |
COCCN(Cc1ccco1)C(=O)c1ccc(=O)[nH]c1 | 608519 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c16ccc(=O)[nH]c1.c17ccco1.C3C4.N245.C26=O.CO3.C57 |
COC(=O)Nc1cccc(NC(=O)NCc2ccccn2)c1 | 636452 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c18cccc9c1.c1%10ccccn1.C34=O.C56=O.CO3.N48.N59.N67.C7%10 |
CC(C)n1cnnc1SCC(=O)N(C)C1=CCCC1 | 574444 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][C][C][Ring1][Branch1] | N2(C)C1=CCCC1.n14cnnc15.C3C2=O.CC4C.S35 |
CCC1CN(S(=O)(=O)c2c(C)noc2C)CCO1 | 393477 | [C][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][O][Ring1][S] | S3(=O)(=O)c1c(C)noc1C.C14CN3CCO1.CC4 |
CCn1nc(C)c(-c2nc(CCc3ccccc3)n[nH]2)c1C | 921202 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][=N][=C][Ring2][Ring1][Ring1][C] | n14nc(C)c7c1C.c17nc5n[nH]1.c16ccccc1.C5C6.CC4 |
CC(c1ccco1)N(C(=O)COc1ccc(C#N)cc1)C1CC1 | 1669873 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c14ccc(C#N)cc1.c17ccco1.C2(=O)C3.CC57.N256.C16CC1.O34 |
NS(=O)(=O)NCCc1ccc(C(F)(F)F)cc1 | 1211101 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c13ccc4cc1.NS(=O)(=O)N2.C4(F)(F)F.C2C3 |
CCC(C)C(NC(N)=O)C(=O)Nc1ccc(OC(F)F)cc1 | 81265 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | CCC(C)C5C3=O.c16ccc4cc1.O4C(F)F.C2(N)=O.N25.N36 |
CNC(=O)c1cc(NC(=O)NCCCCC(C)C)ccc1F | 1164557 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][P][F] | c17cc6ccc1F.C5CCCC(C)C.C27=O.C34=O.CN2.N36.N45 |
Cc1ccc(C)c(C(=O)C(C)Oc2cccc(N)c2)c1 | 524584 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c5c1.c14cccc(N)c1.C5(=O)C3C.O34 |
CC1CN(C(=O)CCOCC2CCCO2)c2ccccc2S1 | 1904718 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | CC1CN3c2ccccc2S1.C3(=O)CC4.C16CCCO1.O45.C56 |
CCc1cccc(NC(=O)NC(C(=O)OC)C(C)C)c1 | 112993 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c17cccc6c1.C5(C2=O)C(C)C.C34=O.CC7.N36.N45.O2C |
O=C(NCc1ncc[nH]1)c1ccccc1Cc1ccc(Cl)cc1 | 752218 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc16.c17ccc(Cl)cc1.c15ncc[nH]1.O=C24.N23.C35.C67 |
CCn1c(N)c(C(=O)CN(C)Cc2ccoc2C)c(=O)[nH]c1=O | 1668078 | [C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] | n16c(N)c5c(=O)[nH]c1=O.c17ccoc1C.C5(=O)C3.N34C.CC6.C47 |
CC1CN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC(C)O1 | 627477 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | n17nc2n(c1=O)CCCC2.CC1CN4CC(C)O1.C6CC7.C45=O.N56 |
Cc1cc(C(F)(F)F)nc(-n2ncc3ccccc3c2=O)n1 | 60854 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][S][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Branch1] | n15ncc2ccccc2c1=O.Cc1cc4nc5n1.C4(F)(F)F |
CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(F)c(F)c1 | 873547 | [C][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | CCC1=NS(=O)(=O)c2cccnc2N13.c13ccc(F)c(F)c1 |
Cc1n[nH]cc1NC(=O)C1CCN(C(=O)C2CC2)CC1 | 695459 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C16CCN4CC1.Cc1n[nH]cc15.C36=O.C47=O.C17CC1.N35 |
Cc1ccc(NC2=C(C(N)=O)S(=O)(=O)c3ccccc32)cc1C | 343962 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C] | N4C1=C(C(N)=O)S(=O)(=O)c2ccccc21.Cc1ccc4cc1C |
Cc1cccc(C)c1NC(=O)NCc1cccn1C | 1342736 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][Ring1][Branch1][C] | Cc1cccc(C)c15.c16cccn1C.C23=O.N25.N34.C46 |
COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1 | 1764291 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][S] | C3(=O)C1=C(C)N5C(=O)C1.c15cccc4c1.C4(C)=O.CO3 |
CCCCC(NC(N)=O)C(=O)N1CCc2sccc2C1 | 680077 | [C][C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.CCCCC5C4=O.C3(N)=O.N35 |
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccccc1 | 1783521 | [C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cnn8c1.c18ccccc1.c15ccccc1.C3(=O)C4.CN36.C67.O45 |
Cn1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1=O | 1223516 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][=C][C][Ring2][Ring1][#Branch1][=O] | Cn1ccc6cc1=O.c18ccc9cc1.N17CCCC1=O.C46=O.N45.C58.C79 |
COCCCNC(=O)Nc1cccc(OC(F)F)c1C | 951954 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C] | c17cccc5c1C.C4CC6.O5C(F)F.C23=O.CO4.N26.N37 |
CC1CCCN(C(=O)CCCC(=O)N2CCCC(C)C2)C1 | 127051 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | C3(=O)CCCC4=O.CC1CCCN3C1.N14CCCC(C)C1 |
CC(c1cccc(O)c1)N(C)C(=O)c1scnc1C1CC1 | 1377837 | [C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cccc(O)c1.c14scnc16.CC35.N23C.C24=O.C16CC1 |
COC(=O)Cn1nc(-c2ccc(Br)cc2)ccc1=O | 114330 | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n14nc5ccc1=O.c15ccc(Br)cc1.C3(=O)C4.CO3 |
Cc1cc(=O)n(C)cc1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C | 1726763 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c15ccc2c(c1)[nH]c(=O)n2C.Cc1cc(=O)n(C)cc14.C35=O.N34 |
CNC(=O)c1ccc(CNc2cc(Cl)c3cc[nH]c3n2)o1 | 1004981 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2][O][Ring1][P] | c16cc(Cl)c2cc[nH]c2n1.c17ccc8o1.C47=O.CN4.C58.N56 |
Cc1ccccc1CN1C(=O)C(=O)c2ccc(F)cc21 | 321459 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N] | C3N1C(=O)C(=O)c2ccc(F)cc21.Cc1ccccc13 |
O=C(Nc1ncccc1O)c1ccc(Br)cc1Cl | 646011 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.c13ncccc1O.O=C24.N23 |
Cn1cc(N2Cc3nc(N4CCOCC4)ncc3C2=O)cn1 | 616880 | [C][N][C][=C][Branch2][Ring1][=Branch2][N][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][#C][=O][C][=N][Ring2][Ring1][Branch1] | N16Cc2nc5ncc2C1=O.Cn1cc6cn1.N15CCOCC1 |
NC(=O)Cc1ccc(NC(=O)CN2CCCCC2=O)cc1 | 1559166 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][P] | c16ccc4cc1.N15CCCCC1=O.NC(=O)C6.C3(=O)C5.N34 |
Cc1nc(N2CCOCC2)nc2c1CCN(Cc1cccnc1)CC2 | 1518217 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cc1nc4nc2c1CCN3CC2.N14CCOCC1.c15cccnc1.C35 |
O=C(Cn1ccnc1)NCCOc1ccc(Cl)cc1 | 232501 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.n16ccnc1.O=C2C6.C5C3.N25.O34 |
COc1cc(OC)cc(C(=O)Nc2c(F)cccc2-n2cccn2)c1 | 1864700 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c14cc5cc7c1.c16c8cccc1F.n18cccn1.C37=O.CO4.O5C.N36 |
Cc1cc(C2CCCN(C(=O)C3CCC3)C2)ccn1 | 1026161 | [C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][N][=C][C][=N][Ring2][Ring1][C] | Cc1cc6ccn1.C16CCCN4C1.C15CCC1.C45=O |
O=C(c1cccs1)N1CCCC1c1ccsc1 | 519139 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | N12CCCC14.c13cccs1.c14ccsc1.O=C23 |
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccncc1 | 295946 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc(Cl)cc1.c15ccncc1.O=C2CC4.C36=O.N34.N25 |
O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(Cn2cccn2)CC1 | 836872 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][N] | N13CCC6CC1.c14cc7n[nH]1.c17ccccc1.n15cccn1.O=C34.C56 |
CC1CCN(C(=O)Nc2ccc3[nH]ccc3c2)CC1 | 1192820 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c16ccc2[nH]ccc2c1.CC1CCN4CC1.C45=O.N56 |
N#Cc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F | 1127493 | [N][#C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F] | N#Cc1cc5ccc1F.c17ccccc1F.c16cnn7c1.C46=O.N45 |
CN(C)c1cc(C(=O)N(C)c2cccc3ncccc23)ccn1 | 1358570 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring2] | c16cccc2ncccc12.c15cc7ccn1.CN5C.C47=O.N46C |
Cn1ccc(C(=O)Oc2ccc(Cl)cc2)cc1=O | 595624 | [C][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Ring1][S][=O] | Cn1ccc5cc1=O.c14ccc(Cl)cc1.C35=O.O34 |
O=C(Nc1ccc(N2CCCC2=O)cc1)N1CCCC1 | 585564 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c15ccc6cc1.N16CCCC1=O.N14CCCC1.O=C34.N35 |
Cc1ccc(OCc2nc(C(=O)Nc3ccccn3)cs2)cc1 | 1780784 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c19nc8cs1.c17ccccn1.C48=O.O56.C59.N47 |
COCCNC(=O)C(N)c1cccc(Cl)c1F | 1263566 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c15cccc(Cl)c1F.C2(=O)C5N.C3C4.CO3.N24 |
Cc1ccc(CC(=O)Nc2ccnn2-c2cccc(Cl)c2)cn1 | 1689392 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc5cn1.c16cccc(Cl)c1.c14ccnn16.C5C3=O.N34 |
Cc1csc(=O)n1CC(=O)NC(C)c1ccccc1F | 597957 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1csc(=O)n14.c15ccccc1F.C4C2=O.C35C.N23 |
CN(Cc1ccco1)C(=O)Nc1nc2ccccc2s1 | 1782954 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.c17ccco1.CN35.C34=O.C57.N46 |
COC1CCCC1OC(=O)C(C)Sc1ccccc1 | 946380 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13CCCC14.c16ccccc1.C2(=O)C5C.CO3.O24.S56 |
CC(C)(C)NS(=O)(=O)c1cc(Br)ccc1F | 1075118 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cc(Br)ccc1F.CC2(C)C.N23 |
COc1ccc(NC(=O)c2coc(=O)c(Br)c2)cc1 | 33884 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][Ring1][P] | c16coc(=O)c(Br)c1.c14ccc5cc1.C36=O.CO4.N35 |
COc1cccc(C(O)c2cc3c(c(C)c2C)NC(=O)C3)c1 | 799488 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c16cc2c(c(C)c1C)NC(=O)C2.c14cccc5c1.C56O.CO4 |
CC(CO)C(C)NC(=O)NCCc1cc(Cl)cc(Cl)c1 | 1166659 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16cc(Cl)cc(Cl)c1.CC(CO)C4C.C23=O.C5C6.N24.N35 |
CC(C#N)(c1cccc(Br)c1)N1CCCC1 | 788320 | [C][C][Branch1][Ring1][C][#N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | c13cccc(Br)c1.CC23C#N.N12CCCC1 |
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1OC | 1762554 | [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][O][C] | c14ccc(S6(=O)=O)cc15.N16c2ccccc2CC1C.CO4.O5C |
CCOC(=O)N(C)c1ccc(N(C)C(=O)OCC)cc1 | 49737 | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][N][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][Ring1][=N] | c18ccc9cc1.C24=O.N48C.N59C.C35=O.CC6.O26.O37.C7C |
CC(O)CNC(=O)c1nn(-c2ccc(F)cc2)nc1CO | 338491 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][O] | c15nn7nc16.c17ccc(F)cc1.CC(O)C4.C35=O.N34.C6O |
CC(C)(C(=O)Nc1ccccc1Cl)n1cc(Br)cn1 | 802544 | [C][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13ccccc1Cl.CC4(C)C2=O.n14cc(Br)cn1.N23 |
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