SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1N | 177222 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][N] | c16nnc7n1N.c17ccccc1Cl.C3(=O)C5.CCC4.N34.S56 |
COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1 | 1769493 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc8cc1.c19ccco1.C5C4=O.C38=O.CO6.O35.N47.C79 |
COc1cccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | 1616294 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | O5S(=O)(=O)c1ccc2c(c1)OCCO2.c14cccc5c1.CO4 |
CS(=O)(=O)NC1CCOC2(CCN(C(=O)c3cscn3)C2)C1 | 1500601 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch2][Ring1][Ring2][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][N][C][Ring1][P] | C16CCOC2(CCN4C2)C1.c17cscn1.CS5(=O)=O.C47=O.N56 |
OCC1CCCN1c1cc(NCC2COc3ccccc3O2)ncn1 | 1016721 | [O][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][=N][Ring2][Ring1][C] | C18COc2ccccc2O1.c15cc6ncn1.C17CCCN15.OC7.N46.C48 |
Cc1ccoc1C(=O)N1CCN(c2ncccc2Cl)CC1 | 744565 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CCN4CC1.c14ncccc1Cl.Cc1ccoc15.C35=O |
CSc1nc(C)c(CCC(=O)N(C)c2ccc(F)cc2)c(C)n1 | 1669225 | [C][S][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c16nc(C)c5c(C)n1.c14ccc(F)cc1.C5CC3=O.N34C.CS6 |
Cc1nc(C2CN(Cc3cccc(Br)c3)CCO2)no1 | 1479076 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][O][Ring1][=C][=N][O][Ring2][Ring1][Ring1] | C16CN4CCO1.c15cccc(Br)c1.Cc1nc6no1.C45 |
O=C(COC(=O)c1cccc(O)c1)NCc1ccccc1F | 151686 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cccc(O)c1.c17ccccc1F.O=C3C4.C26=O.O24.N35.C57 |
CCc1noc(CC)c1CNC(=O)NCC1(C)CCCC1 | 1903446 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16noc7c19.C18(C)CCCC1.C23=O.CC6.C7C.C49.N24.N35.C58 |
Cc1cc(C)cc(OCCC(=O)NCc2nncn2C2CC2)c1 | 1893189 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | Cc1cc5cc(C)c1.c17nncn18.C4CC3=O.C18CC1.O45.N36.C67 |
COc1ccc(F)c(F)c1C(=O)N1CCCC(CO)(CC2CC2)C1 | 1405698 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][N] | c14ccc(F)c(F)c15.N13CCCC67C1.C35=O.C18CC1.CO4.C6O.C78 |
O=C(Nc1ccc2cc[nH]c2c1)c1cccc(Nc2ncccn2)c1 | 1470709 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c15ccc2cc[nH]c2c1.c17cccc6c1.c14ncccn1.O=C37.N35.N46 |
CC(C)CCC(C)NC(=O)COc1cccc(C#N)c1 | 169318 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.CC(C)CCC5C.C2(=O)C3.N25.O34 |
O=C(NCc1n[nH]c2c1CCC2)c1ccc(Cn2cnnn2)cc1 | 918916 | [O][=C][Branch1][#C][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][N] | c17n[nH]c2c1CCC2.c15ccc8cc1.n16cnnn1.O=C35.N34.C47.C68 |
CN(C)C(=O)Cn1cc(C(=O)NCc2ccc(F)cc2)nn1 | 777604 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][S] | c18ccc(F)cc1.n17cc6nn1.C3(=O)C7.CN3C.C46=O.N45.C58 |
Cc1cc(CS(=O)(=O)N(C)C(C)CC#N)no1 | 850690 | [C][C][=C][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=N][O][Ring1][S] | Cc1cc4no1.C4S3(=O)=O.C2(C)CC#N.N23C |
Cn1nnnc1-c1cccc(C(=O)Nc2cccc(F)c2)c1 | 542604 | [C][N][N][=N][N][=C][Ring1][Branch1][C][=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] | c16cccc5c1.c14cccc(F)c1.Cn1nnnc16.C35=O.N34 |
Cn1c(C(=O)NCCCn2cccn2)cc2sccc21 | 543866 | [C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Ring1] | Cn1c5cc2sccc21.n16cccn1.C4CC6.C35=O.N34 |
Cc1ncc(CN2CCOC(CC3CCCCC3)C2)cn1 | 1798696 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | Cc1ncc7cn1.N14CCOC5C1.C16CCCCC1.C47.C56 |
Cn1c(C2CC2)nc2cc(NC(=O)CNC(=O)CC(C)(C)C)ccc21 | 1372383 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch2] | Cn1c7nc2cc6ccc21.C4(=O)CC(C)(C)C.C3(=O)C5.C17CC1.N36.N45 |
Cc1cccc2c1CCN(c1cc(N3CCCC3CO)ncn1)C2 | 1089399 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=N][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | Cc1cccc2c1CCN4C2.c14cc5ncn1.N15CCCC16.C6O |
CCOCCSc1nnc(C)n1-c1ccccc1C | 818302 | [C][C][O][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16nnc(C)n15.c15ccccc1C.C3C4.CC2.O23.S46 |
COc1ccc(Cl)c(NC(=O)N(C)C(C)c2cccnc2)c1 | 924884 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15ccc(Cl)c7c1.c18cccnc1.C34=O.N46C.C68C.CO5.N37 |
Nc1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCOCC1 | 1711055 | [N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Nc1c5noc14.c15ccc(Cl)cc1.N13CCOCC1.C34=O |
O=C1CC(C(=O)Nc2nc(C3CC3)cs2)c2ccccc2N1 | 1627519 | [O][=C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1] | O=C1CC(C4=O)c2ccccc2N1.c15nc6cs1.C16CC1.N45 |
O=C(c1cnccn1)N1CCc2nnc(Cn3cccc3)n2CC1 | 1518973 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][=N][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][Ring1][O][C][C][Ring1][S] | N14CCc2nnc7n2CC1.c15cnccn1.n16cccc1.O=C45.C67 |
COC(=O)CC1CCCCN1C(=O)c1cc(C)sc1C | 500933 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | C15CCCCN13.c14cc(C)sc1C.C2(=O)C5.C34=O.CO2 |
COC(=O)c1cccc(NC(=O)C2CCCN(C(=O)C3CC3)C2)c1 | 570220 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=C][Ring2][Ring1][Ring2] | c1%10cccc7c1.C18CCCN6C1.C4%10=O.C58=O.C69=O.C19CC1.CO4.N57 |
CCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(F)cc(F)c1 | 608348 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(C#N)cc1.c15cc(F)cc(F)c1.CCC3.N234.C25=O.C46 |
O=C(NCCC(=O)N1CCNCC1)c1ccc(F)c(F)c1 | 325632 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.N13CCNCC1.C4CC3=O.O=C25.N24 |
COCCCC(=O)Nc1ccc(CC(=O)N(C)C)cc1 | 614664 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc6cc1.C4CCC2=O.C6C3=O.N3(C)C.CO4.N25 |
O=C(NC1C=CC(CO)C1)c1cccc(-c2ccoc2)c1 | 1358428 | [O][=C][Branch1][=N][N][C][C][=C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.C14C=CC6C1.c17ccoc1.O=C35.N34.C6O |
CC1=C(C(=O)OCC(F)(F)F)C(c2ccc(F)cc2)NC(=O)N1 | 8177 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(F)cc1.C4C(F)(F)F.O34 |
Cc1occc1-c1nnc(SCC(=O)c2ccc(F)cc2)o1 | 55401 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S] | c14ccc(F)cc1.Cc1occc16.c16nnc5o1.C3C4=O.S35 |
Cc1ncn(CC(O)c2ccc(OC(F)(F)F)cc2)c(=O)c1C | 1932303 | [C][C][N][=C][N][Branch2][Ring1][=Branch2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C] | Cc1ncn4c(=O)c1C.c15ccc3cc1.O3C(F)(F)F.C4C5O |
Cc1cc(NC(=O)c2cc3ccccc3s2)ccc1C(=O)N(C)C | 1884772 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c17cc2ccccc2s1.Cc1cc6ccc18.C47=O.C58=O.N5(C)C.N46 |
CC(O)CN1CCN(C(=O)c2[nH]c3ccccc3c2Cl)CC1 | 990940 | [C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][C][Ring2][Ring1][C] | c16[nH]c2ccccc2c1Cl.N15CCN4CC1.CC(O)C5.C46=O |
O=C(c1ccc(N2CCCCCC2)nc1)N1CC(O)C1 | 1352280 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][C][Branch1][C][O][C][Ring1][Branch1] | c15ccc4nc1.N14CCCCCC1.N13CC(O)C1.O=C35 |
CN(C(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1F | 943719 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C3(=O)CC6.C5C(F)(F)F.CN37.C24=O.N46.O25 |
CCOc1ccccc1CNC(=O)NC(CC)CO | 748908 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][O] | c15ccccc18.C7(CC)CO.C23=O.CC4.O45.C68.N26.N37 |
CCCC1CCC(NC(=O)C(CC(C)C)NC(N)=O)CC1 | 894573 | [C][C][C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Branch1][C][N][=O][C][C][Ring2][Ring1][C] | C2(=O)C4CC(C)C.C16CCC5CC1.CCC6.C3(N)=O.N25.N34 |
Nc1cncc(C(=O)Nc2cccc(Br)c2)c1 | 1121007 | [N][C][=C][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][S] | Nc1cncc5c1.c14cccc(Br)c1.C35=O.N34 |
COC(=O)CN(C(=O)c1ccc(C#N)cc1)C(C)C | 639795 | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | c16ccc(C#N)cc1.C2(=O)C4.N345.C36=O.C5(C)C.CO2 |
Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)on2)cc1 | 531833 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18cc7on1.N16CCOCC1.C47=O.C5C6.N45 |
CCCn1nc(C(=O)Nc2ccc(OCC)c(OC)c2)ccc1=O | 266153 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | n19nc8ccc1=O.c17ccc5c6c1.CCC9.C38=O.N37.O45.C4C.O6C |
CCOC(=O)c1c(-c2ccc(C#N)cc2)coc1N | 1882764 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][O][C][=Ring1][=N][N] | c16ccc(C#N)cc1.c15c6coc1N.C35=O.CC4.O34 |
COc1ccc(-c2cc(C(C)(C)O)c(=O)[nH]n2)cc1C | 1244050 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][NH1][N][=Ring1][O][C][=C][Ring1][P][C] | c13ccc5cc1C.c15cc4c(=O)[nH]n1.C4(C)(C)O.CO3 |
Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccc(C)c(F)c2)c1 | 231624 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | Cc1cc7cc(C)c1.c18ccc(C)c(F)c1.C5C4=O.C37=O.N35.N46.C68 |
CC(COc1ccc(Cl)cc1)NC(=O)c1ccco1 | 1235910 | [C][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Cl)cc1.c16ccco1.CC5C3.C26=O.O34.N25 |
O=C(CN1CCc2ccccc21)NC(C1CC1)C1CC1 | 564973 | [O][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | N14CCc2ccccc21.O=C3C4.C567.C16CC1.C17CC1.N35 |
Cc1ccccc1-c1noc(-c2ccc[nH]c2=O)n1 | 347666 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][Ring1][N] | Cc1ccccc13.c14ccc[nH]c1=O.c13noc4n1 |
Cc1nn(C)c(C)c1C1CCCN1C(=O)CC1CCCO1 | 1089556 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1] | Cc1nn(C)c(C)c14.C14CCCN12.C13CCCO1.C2(=O)C3 |
Cc1nc(-c2ccc3cc[nH]c3c2)sc1CCO | 1724700 | [C][C][N][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][S][C][=Ring1][=C][C][C][O] | c15ccc2cc[nH]c2c1.Cc1nc5sc14.C4CO |
COC(CNC(=O)c1cnc2ccccc2n1)c1ccc(C)s1 | 1526478 | [C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c16cnc2ccccc2n1.c17ccc(C)s1.C47C5.C36=O.CO4.N35 |
N#Cc1ccc(C(=O)N(Cc2cc(F)ccc2F)C2CCCC2)nc1 | 1238338 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][C][Ring1][Branch1][N][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6nc1.c17cc(F)ccc1F.C15CCCC1.C36=O.N345.C47 |
Cc1ccc(Sc2nnnn2C2CCCC2)cc1N | 833121 | [C][C][=C][C][=C][Branch1][S][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P][N] | Cc1ccc5cc1N.c14nnnn13.C13CCCC1.S45 |
Cc1cc(C(=O)N2CCN(C(=O)NC(C)C)CC2)cc(C)c1F | 1556618 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc7cc(C)c1F.N13CCN4CC1.C37=O.C45=O.C6(C)C.N56 |
CC(Oc1ccc(F)cc1F)C(=O)N1CCC(=O)CC1 | 426243 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | c14ccc(F)cc1F.N12CCC(=O)CC1.CC3C2=O.O34 |
CCCN(CC1CC1)C(=O)NC1CCCn2nc(CC)nc21 | 1314951 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][N][N][=C][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][Ring1][O] | N4C1CCCn2nc7nc21.CCC5.N356.C18CC1.C34=O.C68.C7C |
O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc(F)cc1 | 71678 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cc(=O)c2ccccc2o1.c16ccc(F)cc1.O=C4C5.C37=O.O35.N46 |
CCC(CC)N(C)C(=O)c1cc(OC)cc(OC)c1 | 1064987 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16cc3cc4c1.CCC5CC.N25C.C26=O.O3C.O4C |
O=C(CCCC(=O)N1CCNC(=O)C1)N=c1[nH]c2ccccc2[nH]1 | 522563 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | O=C(CCCC3=O)N=c1[nH]c2ccccc2[nH]1.N13CCNC(=O)C1 |
O=C(NC(c1ccccc1)C(O)CO)c1ccccc1 | 477953 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C35C(O)CO.c15ccccc1.c14ccccc1.O=C24.N23 |
CCn1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cn1 | 1070265 | [C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | c16cccc7c1.n1%10cc8cn1.c19ccccc1.C48=O.C59=O.CC%10.N46.N57 |
COC(=O)C(CC(C)C)NC(=O)c1cnn(C)c1N | 1251799 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N] | C2(=O)C4CC(C)C.c15cnn(C)c1N.C35=O.CO2.N34 |
O=C(c1nc2ccccc2s1)N1CCN(CC(F)(F)F)CC1 | 593803 | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | c15nc2ccccc2s1.N13CCN4CC1.C4C(F)(F)F.O=C35 |
CN(Cc1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccnc1 | 1232372 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S3(=O)(=O)c1cccnc1.c14cccc5c1.C5(F)(F)F.CN23.C24 |
Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)NC(C)C | 1083437 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1nn5c(C)c1S4(=O)=O.c15ccc(Cl)cc1.C3(C)C.N34 |
O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(F)c(F)c1 | 110262 | [O][=C][Branch2][Ring1][Ring1][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | n15nnc2ccccc2c1=O.c14ccc(F)c(F)c1.O=C3CCC5.N34 |
CC(=O)N1CCN(CC(O)c2c(C)c(C)cc(C)c2C)CC1 | 713463 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1] | c15c(C)c(C)cc(C)c1C.N13CCN4CC1.C4C5O.CC3=O |
COc1ccccc1NC(=O)NCc1nnnn1-c1ccc(C)cc1 | 293115 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc16.c18ccc(C)cc1.c17nnnn18.C23=O.CO4.N26.N35.C57 |
COCc1ccc(CNC(=O)c2cc(OC)c(C)c(OC)c2)cc1 | 449442 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cc5c(C)c6c1.c19ccc%10cc1.C38=O.CO4.C49.C7%10.N37.O5C.O6C |
Cc1noc(CNC(=O)N(C)C(C)Cc2ccc(Cl)cc2)n1 | 1161557 | [C][C][=N][O][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c18ccc(Cl)cc1.Cc1noc7n1.C6(C)C8.C34=O.N46C.C57.N35 |
COc1ccc(-c2cc(CO)nn2CCO)c(OC)c1 | 1127897 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][C][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c13ccc7c4c1.c17cc6nn15.C5CO.CO3.C6O.O4C |
CC1CCC(N(C(=O)CSc2ncn[nH]2)C2CC2)CC1 | 1823074 | [C][C][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] | CC1CCC5CC1.c17ncn[nH]1.C3(=O)C4.N356.C16CC1.S47 |
CC1CC1C(=O)NCCC(=O)N1CCN(S(C)(=O)=O)CC1 | 532520 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | N13CCN5CC1.C4CC3=O.CC1CC16.S5(C)(=O)=O.C26=O.N24 |
CCN(CC(=O)Nc1cccc(OC)c1)C(=O)Nc1ccc(F)cc1 | 298257 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18cccc5c1.c19ccc(F)cc1.C7C2=O.N367.C34=O.CC6.N28.O5C.N49 |
CCNC(=O)c1ccc(CNC(=O)COc2cccc(C)c2)cc1 | 621992 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc%10cc1.c16cccc(C)c1.C4(=O)C5.C39=O.CC7.N37.C8%10.N48.O56 |
Cc1cc(CN(C)C(=O)c2ccc(COc3ccccc3)cc2)no1 | 415127 | [C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=N][O][Ring2][Ring1][Branch2] | c18ccc%10cc1.Cc1cc9no1.c16ccccc1.N47C.C48=O.C79.C5%10.O56 |
Cc1cccc(C(=O)N(C)C(C#N)c2ccccc2C)c1 | 708066 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16ccccc1C.C46C#N.C35=O.N34C |
O=C(NCc1cccs1)C1CC(=O)N(c2ccc(F)cc2)C1 | 23774 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N7C1.c17ccc(F)cc1.c16cccs1.O=C35.N34.C46 |
O=C(Cc1ccc(F)cc1)NCC(O)c1cccc2ccccc12 | 960853 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c15ccc(F)cc1.O=C3C5.C4C6O.N34 |
Cc1nnc(CN2CCCN(c3ncccc3C#N)CC2)n1C | 984767 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C][N][Ring2][Ring1][Branch1][C] | N14CCCN5CC1.c15ncccc1C#N.Cc1nnc6n1C.C46 |
CC(C#N)(NC(=O)CNc1ccc(-n2cccn2)c(Cl)c1)C1CC1 | 1004162 | [C][C][Branch1][Ring1][C][#N][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][C][C][C][Ring1][Ring1] | c16ccc8c(Cl)c1.CC47C#N.n18cccn1.C3(=O)C5.C17CC1.N34.N56 |
Cc1cccc(OCCn2nnc(C#N)c2CC(C)C)c1 | 841548 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | n15nnc(C#N)c16.Cc1cccc4c1.C6C(C)C.C3C5.O34 |
CCn1cc(NC(=O)NCCNC(=O)C2CC2)cn1 | 691084 | [C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][Ring1][P] | n1%10cc8cn1.C34=O.C6C7.C59=O.C19CC1.CC%10.N38.N46.N57 |
Cc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cn1 | 1230048 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch2] | Cc1ccc7cn1.c15ccccc16.N14CCOCC1.C7C3=O.C46=O.N35 |
COC(=O)c1c(C)[nH]c(C(=O)N2CCCCC2C2OCCO2)c1C | 929811 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C] | N14CCCCC1C1OCCO1.c16c(C)[nH]c5c1C.C36=O.C45=O.CO3 |
Cc1nc2nnc(-c3ccnc(N4CCOCC4)n3)c(C)n2n1 | 1699694 | [C][C][N][=C][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | Cc1nc2nnc6c(C)n2n1.c16ccnc5n1.N15CCOCC1 |
CC(C(=O)N1CCOCC1)N1C(=O)CCCc2ccccc21 | 449979 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | CC(C3=O)N1C(=O)CCCc2ccccc21.N13CCOCC1 |
CC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CCO1 | 1811089 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][O][Ring2][Ring1][Ring1] | c15c[nH]c2ccccc2c1=O.CC1CN4CCO1.C45=O |
COC(=O)C1=C(C)C(C(=O)Cn2cnc3sccc3c2=O)=NC1C | 516572 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Ring2][Ring1][Ring1][C] | C4(=O)C1=C(C)C(C(=O)C5)=NC1C.n15cnc2sccc2c1=O.CO4 |
COc1cc(CN(C)C(=O)CC2C=CCC2)c(SC)cc1OC | 1185749 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][=C][Branch1][Ring1][S][C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc8c9cc15.C17C=CCC1.C3(=O)C7.N36C.CO4.C68.S9C.O5C |
CN(Cc1cnn(C)c1)C(=O)Nc1ccc(-n2cncn2)nc1 | 642494 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c16ccc8nc1.c17cnn(C)c1.n18cncn1.CN35.C34=O.C57.N46 |
CC(O)(CNC(=O)NCc1ccnc(OC2CCC2)c1)c1ccco1 | 1345674 | [C][C][Branch1][C][O][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c1%10ccnc5c1.CC9(O)C7.c19ccco1.C16CCC1.C34=O.N37.N48.C8%10.O56 |
CCNc1ncnc2sc(C(=O)N3CCCC3)c(C)c12 | 1609804 | [C][C][N][C][=N][C][=N][C][S][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][C][Ring1][P][=Ring1][=N] | c16ncnc2sc7c(C)c12.N14CCCC1.C47=O.CC5.N56 |
COc1ccc(Br)cc1NC(=O)NC(C)(C)C | 701916 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c14ccc(Br)cc16.C5(C)(C)C.C23=O.CO4.N26.N35 |
CC(NS(C)(=O)=O)C(=O)Nc1ccccc1Oc1ccccc1 | 1064438 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc13.c14ccccc1.CC5C2=O.S6(C)(=O)=O.N56.N27.O34 |
Cc1cc(CN(C)C(=O)C(C)NC(=O)OC(C)(C)C)no1 | 642924 | [C][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring2][Ring1][Ring2] | Cc1cc8no1.C3(=O)C7C.C5(C)(C)C.N36C.C24=O.C68.N47.O25 |
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