SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CC)C(=O)C(C1CCCC1)N1CCN(C(=O)COC)CC1 | 1813988 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][C][Ring1][O] | N17CCN3CC1.C2(=O)C78.C18CCCC1.C3(=O)C4.N256.CC5.C6C.O4C |
Cc1cc(F)ccc1CCNC(=O)OC(C)(C)C | 1300924 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc(F)ccc16.C4(C)(C)C.C6C5.C23=O.N35.O24 |
O=C(NC1CCc2c(O)cccc21)C1CC(=O)N(Cc2ccco2)C1 | 1124028 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | N3C1CCc2c(O)cccc21.C14CC(=O)N5C1.c16ccco1.O=C34.C56 |
CCOc1cccc(CNC(=O)c2nc3nc(C)cc(C)n3n2)c1 | 650979 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][=C][Ring2][Ring1][Branch1] | c18nc2nc(C)cc(C)n2n1.c16cccc9c1.C48=O.CC5.O56.C79.N47 |
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)SCC(=O)N2 | 1174642 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)SCC(=O)N2.c16ccccc1.CN34.C35=O.C46 |
Cc1ccccc1C(C(=O)N(Cc1ccncc1)C1CC1)N(C)C | 1472477 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C] | Cc1ccccc16.c17ccncc1.C36C2=O.N245.C15CC1.N3(C)C.C47 |
CC(C)N1CCN(C(=O)Cc2ccccc2)CC1C(N)=O | 1027373 | [C][C][Branch1][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][N][=O] | N14CCN3CC15.c16ccccc1.C3(=O)C6.CC4C.C5(N)=O |
CC(CC1CCCC1)C(=O)N1CCCC(C(N)=O)C1 | 1073905 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | N12CCCC3C1.CC(C4)C2=O.C14CCCC1.C3(N)=O |
O=C(NCCCO)c1cccc(OCc2cn3ccccc3n2)c1 | 1553133 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][C][=C][C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][P] | c19cn2ccccc2n1.c18cccc6c1.C7CCO.O=C48.N47.O56.C59 |
CC(=O)Nc1cc(NC(=O)N(C)C(C)c2ccccn2)ccc1C | 924853 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][C] | c17cc8ccc1C.c19ccccn1.CC3=O.C45=O.N56C.C69C.N37.N48 |
COCCN(Cc1ccoc1)C(=O)c1ccccc1 | 1916158 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccoc1.C3C4.N245.C26=O.CO3.C57 |
CCCS(=O)(=O)c1noc(C(=O)NC(C)CC)c1N | 1137851 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][N] | CCCS(=O)(=O)c1noc4c1N.C3(C)CC.C24=O.N23 |
CCC(C)NC(=O)CCn1ncc2c(Cl)cccc21 | 540892 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n15ncc2c(Cl)cccc21.C3(=O)CC5.CCC4C.N34 |
NC(=O)C(Nc1ncnc2c1oc1ccccc12)C1CCOC1 | 1467564 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][O][C][Ring1][Branch1] | c14ncnc2c1oc1ccccc12.NC(=O)C35.C15CCOC1.N34 |
O=C(CCNC(=O)c1cc2cn[nH]c2cn1)NC1CCCCC1 | 1170532 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][NH1][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cc2cn[nH]c2cn1.C16CCCCC1.O=C3CC5.C47=O.N45.N36 |
C#CCOCC1CCCN(C(=O)c2cccc(F)c2)C1 | 1670732 | [C][#C][C][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C] | C17CCCN3C1.c16cccc(F)c1.C#CC4.C36=O.O45.C57 |
Cc1cc(N2CCCC(NC(=O)c3c(C)cccc3C)C2=O)n(C)n1 | 1039633 | [C][C][C][=C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][P][=O][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] | N17CCCC5C1=O.c16c(C)cccc1C.Cc1cc7n(C)n1.C46=O.N45 |
Cn1ccnc1C(=O)C1CCCN(C(=O)Cc2ccsc2)C1 | 1888097 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=C] | C15CCCN3C1.Cn1ccnc14.c16ccsc1.C3(=O)C6.C45=O |
COc1ccc(CC(C)CNC(=O)c2occc2C)cc1 | 1909915 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c16occc1C.C7C(C)C5.C36=O.CO4.N35 |
O=C(COc1ccccc1Cl)N1CCCCC1CO | 1812778 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][C][C][Ring1][=Branch1][C][O] | c14ccccc1Cl.N12CCCCC15.O=C2C3.O34.C5O |
O=C(CCNC(=O)c1ccnc2cccnc12)Nc1cccnc1 | 1171299 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccnc2cccnc12.c16cccnc1.O=C3CC5.C47=O.N45.N36 |
O=C(NCC1(C2CC2)CC1)Nc1ccc2c(c1)COC2 | 1919334 | [O][=C][Branch1][#C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.C17(C2CC2)CC1.O=C34.N35.C57.N46 |
CCC(=O)N1CCCCC1C(=O)Nc1nc(CC(=O)OC)cs1 | 933806 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][S][Ring1][#Branch2] | N13CCCCC16.c15nc7cs1.CCC3=O.C7C2=O.C46=O.N45.O2C |
CN(C)C(=O)C1(CNC(=O)NCc2ncn(C)n2)CCCC1 | 1448218 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][C][C][Ring1][P] | C18%10CCCC1.c19ncn(C)n1.CN3C.C38=O.C45=O.C6%10.N46.N57.C79 |
O=c1oc(-c2ccco2)nn1Cc1cccc2c1OCCO2 | 853373 | [O][=C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c14cccc2c1OCCO2.O=c1oc5nn13.c15ccco1.C34 |
CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21 | 140438 | [C][C][N][C][C][S][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N15CCSc2ccc7cc21.c18ccccc1F.C47=O.CC5.N46.C68 |
Cn1cc(NC(=O)NCc2ccc(Cl)cc2Cl)cn1 | 1106153 | [C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][C] | c17ccc(Cl)cc1Cl.Cn1cc6cn1.C34=O.N36.N45.C57 |
CCOC(=O)C(C)NC(=O)c1ccnc(OC2CCC2)c1 | 1908484 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c19ccnc6c1.C3(=O)C8C.C17CCC1.C49=O.CC5.O35.N48.O67 |
COc1ccc2cccc(NC3CCN(C(C)=O)CC3)c2n1 | 1483757 | [C][O][C][=C][C][=C][C][=C][C][=C][Branch1][P][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring1][S][=N][Ring2][Ring1][Ring2] | c15ccc2cccc6c2n1.C17CCN4CC1.C4(C)=O.CO5.N67 |
O=C(NCc1ccc2c(c1)OCO2)C(O)c1ccc(F)cc1 | 789816 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc2c(c1)OCO2.c16ccc(F)cc1.O=C3C6O.N34.C45 |
CCn1nc(-c2ccc3c(c2)OCO3)cc(CC#N)c1=O | 1886371 | [C][C][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][C][=O] | n14nc6cc5c1=O.c16ccc2c(c1)OCO2.C5C#N.CC4 |
CC=CCCNC(=O)NCc1c(CC)noc1CC | 1295669 | [C][C][=C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][C] | c19c7noc18.C=6CC4.C23=O.CC=6.N24.N35.C59.C7C.C8C |
COC(=O)c1ccc(CN2CCOC(C(N)=O)C2)cc1F | 1316563 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][S][F] | c16ccc7cc1F.N14CCOC5C1.C36=O.C5(N)=O.CO3.C47 |
CNC(=O)NC(C)(C)C(=O)NCCc1ccccc1 | 659831 | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5(C)(C)C4=O.c17ccccc1.C23=O.C6C7.CN2.N35.N46 |
CC1c2ccsc2CCN1S(=O)(=O)Cc1ccccc1 | 1780787 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1c2ccsc2CCN13.c14ccccc1.S3(=O)(=O)C4 |
Cc1ccccc1CN1CCCC(c2nnc(-c3ccccn3)o2)C1 | 1030642 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][C][Ring1][P] | Cc1ccccc15.N14CCCC7C1.c17nnc6o1.c16ccccn1.C45 |
COc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)nn1 | 110699 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][N][=N][Ring2][Ring1][Ring2] | c15ccc8nn1.c18ccc6cc1.c17cccs1.C47=O.CO5.N46 |
CC(C)COC(=O)Nc1cccc(NC(=O)NCCO)c1 | 929094 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][=N] | c18cccc9c1.CC(C)C6.C23=O.C45=O.C7CO.O26.N38.N49.N57 |
COc1ccc(C2CC(C)N(C(=O)COCc3nc(C)no3)C2)cc1 | 1891577 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c17ccc9cc1.C19CC(C)N4C1.c18nc(C)no1.C4(=O)C5.CO7.O56.C68 |
Cc1ccccc1-n1c(C)nnc1SCCCc1cn[nH]c1 | 1567734 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1] | Cc1ccccc14.n14c5nnc1C.c13cn[nH]c1.C2CC3.S25 |
O=C(CN1CCN(c2ccccc2F)CC1)NC1CC1 | 752585 | [O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][N][C][C][C][Ring1][Ring1] | N14CCN5CC1.c15ccccc1F.O=C3C4.C16CC1.N36 |
CN(Cc1ccco1)S(=O)(=O)c1ccccc1N | 467106 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | S3(=O)(=O)c1ccccc1N.c14ccco1.CN23.C24 |
CSc1nsc(NCc2cccc(C)c2)n1 | 1880731 | [C][S][C][=N][S][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15cccc(C)c1.c16nsc4n1.CS6.N34.C35 |
Cc1ccc(-n2c(SCCC(N)=O)nnc2-c2ccncc2)cc1 | 187040 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][=Branch2][S][C][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc4cc1.n14c5nnc16.c16ccncc1.C3CC(N)=O.S35 |
COCCCNC(=O)c1c(-n2cnnn2)sc2c1CCC2 | 522701 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1] | c16c7sc2c1CCC2.n17cnnn1.C4CC5.C36=O.CO4.N35 |
O=c1[nH]ncc(NCc2ccccc2)c1Br | 9911 | [O][=C][NH1][N][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][Br] | O=c1[nH]ncc4c1Br.c15ccccc1.N34.C35 |
Cc1nc(NCC(C)C)sc1C(=O)NCc1ccncc1 | 522647 | [C][C][N][=C][Branch1][Branch2][N][C][C][Branch1][C][C][C][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc5sc16.c17ccncc1.C3C(C)C.C26=O.N35.N24.C47 |
CCNc1ncc(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)cn1 | 916548 | [C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c19cc2cc(F)ccc2[nH]1.c17ncc8cn1.C48=O.N46C.CC5.N57.C69 |
COc1ccc2c(c1)CCC1C2=CCN2C(=O)CCC12 | 23949 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch2][Ring1][=Branch1] | c13ccc2c(c1)CCC1C2=CCN2C(=O)CCC12.CO3 |
CC(=O)NCCNC(=O)Nc1ncc(Cc2cccc(F)c2)s1 | 585790 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N] | c1%10cccc(F)c1.c18ncc9s1.CC3=O.C6C7.C45=O.N36.N47.N58.C9%10 |
CCC(Sc1nc2ncccc2o1)C(=O)NCc1ccco1 | 340143 | [C][C][C][Branch1][#C][S][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17nc2ncccc2o1.CCC5C3=O.c16ccco1.S57.N34.C46 |
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)c1cc(C)on1 | 901809 | [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][Branch1][C][C][O][N][=Ring1][=Branch1] | c16cc7sc14.c15cc(C)on1.C7(C)(C)C.C26=O.C35=O.CO2.N34 |
Cc1ccc(OCc2cc(N)n(CCO)n2)cc1C | 553000 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][N][=Ring1][=Branch2][C][=C][Ring1][P][C] | Cc1ccc4cc1C.c16cc(N)n5n1.C5CO.O34.C36 |
O=C(NCCc1ccccc1Cl)C1CC1c1ccco1 | 684571 | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc1Cl.c16ccco1.C14CC16.O=C24.C3C5.N23 |
Cc1cc(NC(=O)C2CCCN2C(=O)C2CC2)n(C)n1 | 1207687 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc5n(C)n1.C16CCCN14.C36=O.C47=O.C17CC1.N35 |
Cc1ncc(C(=O)NC(C)(CNC(=O)OC(C)(C)C)C2CC2)s1 | 1864851 | [C][C][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1ncc9s1.C7%10(C)C8.C6(C)(C)C.C49=O.C35=O.C1%10CC1.N47.N58.O36 |
COC(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cn1 | 1057647 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=N][Ring2][Ring1][C] | c15ccc(F)c(F)c1F.c16ccc7cn1.C36=O.C47=O.CO3.N45 |
CCCCS(=O)(=O)Nc1cc(N)c(F)cc1F | 482026 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c13cc(N)c(F)cc1F.CCCCS2(=O)=O.N23 |
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N3)cc1 | 196243 | [C][O][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc(S5(=O)=O)cc1.c16ccc2c(c1)CC(=O)N2.CO4.N56 |
CN1CC(c2ccccc2)C2(CCN(Cc3cccs3)CC2)C1=O | 1499205 | [C][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][=Branch1][=O] | CN1CC6C2(CCN4CC2)C1=O.c16ccccc1.c15cccs1.C45 |
CN(CCCOc1cccc(Cl)c1)S(=O)(=O)c1cnn(C)c1 | 756749 | [C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.c13cccc(Cl)c1.C4CC2.CN45.O23 |
CCC(=O)OC(C)C(=O)NCc1ccc2c(c1)OCO2 | 124112 | [C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C5(C)C4=O.CCC3=O.O35.N46.C67 |
CCc1cc(C(=O)Nc2cccnc2N(C)C)sc1C | 1834293 | [C][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][P][C] | c17cc6sc1C.c15cccnc14.C36=O.N4(C)C.CC7.N35 |
CNC(=O)c1cccc(NCC(=O)Nc2ccc(C)c(Cl)c2)c1 | 897825 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17ccc(C)c(Cl)c1.c18cccc6c1.C5C4=O.C38=O.CN3.N56.N47 |
CCn1c(C(O)c2cccc(OC)c2OC)nc2ccccc21 | 29549 | [C][C][N][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c6nc2ccccc21.c17cccc3c14.C67O.CC5.O3C.O4C |
O=C(NCc1nc(C2CCCCC2)no1)C1CC(=O)N(C2CC2)C1 | 1401828 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | C15CC(=O)N7C1.c16nc8no1.C18CCCCC1.O=C35.C17CC1.N34.C46 |
N#Cc1cccc(CNC(=O)NC2CCN(c3ccccc3)CC2)c1 | 749520 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][#Branch1] | N#Cc1cccc9c1.C18CCN7CC1.c17ccccc1.C45=O.C69.N46.N58 |
CCCC(NC(C)=O)C(=O)NC1CCc2ccccc21 | 762697 | [C][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N4C1CCc2ccccc21.CCCC5C4=O.C3(C)=O.N35 |
CC(C)(C)C(O)CCNC(=O)c1nc2ccccc2s1 | 1145138 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.CC(C)(C)C(O)CC4.C35=O.N34 |
CC(C)C(C#N)N1CCN(Cc2ncn(-c3ccccc3)n2)CC1 | 1483637 | [C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][C][N][Branch2][Ring1][Ring1][C][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Ring2][Ring1][C] | N14CCN5CC1.CC(C)C4C#N.c16ncn7n1.c17ccccc1.C56 |
CC1=CC(C)=NC(=O)C1CNC(=O)Cc1ccc(Cl)c(Cl)c1 | 861145 | [C][C][=C][C][Branch1][C][C][=N][C][=Branch1][C][=O][C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | CC1=CC(C)=NC(=O)C14.c15ccc(Cl)c(Cl)c1.C2(=O)C5.C34.N23 |
CCn1cc(NC(=O)c2nn(CC)cc2N)c(C)n1 | 56987 | [C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=N][Ring1][P] | n16cc4c(C)n1.c15nn7cc1N.C35=O.CC6.N34.C7C |
Cn1cc(NC(=O)CCCc2nnc3ccccn23)cn1 | 1501819 | [C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c16nnc2ccccn12.Cn1cc5cn1.C4(=O)CCC6.N45 |
CN1CCOc2ccc(NC(=O)COc3ccccc3)cc2C1=O | 199840 | [C][N][C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O] | CN1CCOc2ccc7cc2C1=O.c16ccccc1.C4(=O)C5.N47.O56 |
Cc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1N | 353992 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][P][N] | Cc1ccc5cc1N.N13CCCC4C1.C35=O.C4(N)=O |
CC(=O)Nc1ccc(OC(=O)C(C)(C)c2ccccc2)cc1 | 481184 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.C3(=O)C7(C)C.c17ccccc1.CC4=O.N46.O35 |
CCOC(=O)C1CCN(c2nccc(-c3cn(C)nc3C)n2)CC1 | 1874555 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | C17CCN6CC1.c16nccc8n1.c18cn(C)nc1C.C47=O.CC5.O45 |
CN(CCN(C)c1ccccc1)C(=O)c1cnc(C2CCCO2)s1 | 1353515 | [C][N][Branch1][#C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16ccccc1.c17cnc8s1.C18CCCO1.CN34.C4C5.N56C.C37=O |
Cc1noc(C)c1C(C)NC(=O)Cc1ccc(-n2cccn2)cc1 | 1042336 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1noc(C)c15.c16ccc7cc1.n17cccn1.C3(=O)C6.C45C.N34 |
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccc2c(c1)OCO2 | 4859 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C3(=O)C1=C(C)N=C(C)C5C16.c16ccc2c(c1)OCO2.C45=O.CO3.O4C |
COc1ccc(OC)c2c1cc(C(=O)NCc1ccncc1)n2C | 1031369 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][#C][C] | c14ccc5c2c1cc7n2C.c18ccncc1.C37=O.CO4.O5C.N36.C68 |
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1cn2ccsc2n1 | 806940 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2] | c16cn2ccsc2n1.c17ccc(F)cc1.C3(=O)C6.C#CC4.N345.C57 |
COCCNC(=O)c1cccc(COc2cccc(F)c2)c1 | 1073868 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C] | c18cccc9c1.c16cccc(F)c1.C4C7.C38=O.CO4.N37.C59.O56 |
Cc1cccc(NC(=O)NCc2cn(-c3ccccc3)nn2)c1 | 1309181 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.c18cn9nn1.c19ccccc1.C45=O.N47.N56.C68 |
Cc1nn(C)c2ncc(NC(=O)N(C)CC3CCCC3)cc12 | 815651 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2ncc7cc12.C18CCCC1.C45=O.N56C.N47.C68 |
Cc1csc(CCNC(=O)NC2CCCCNC2=O)n1 | 610605 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][Ring1] | C16CCCCNC1=O.Cc1csc7n1.C7C5.C34=O.N35.N46 |
CC(C)NC(=O)CNc1ccc(C(=O)NC(C)C)cc1 | 897897 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | c17ccc8cc1.C2(=O)C5.CC4C.C38=O.C6(C)C.N24.N57.N36 |
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccc(O)nc1 | 198569 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] | c14cccc7c1.c15ccc(O)nc1.c17nnnn16.O=C35.C16CC1.N34 |
CC(C)n1nccc1NC(=O)CNC(=O)c1ccsc1 | 663448 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | n17nccc15.c16ccsc1.C2(=O)C4.CC7C.C36=O.N25.N34 |
CC(O)CN1CCN(C(=O)c2cc(Br)c[nH]2)CC1 | 954345 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN3CC1.c15cc(Br)c[nH]1.CC(O)C4.C35=O |
COC(=O)C(NCC1CN2CCCCC2CO1)c1cccnc1 | 1737691 | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | C16CN2CCCCC2CO1.c17cccnc1.C3(=O)C47.CO3.N45.C56 |
CCc1cnc(C)nc1NCC1CCN(c2cnn(C)c(=O)c2)CC1 | 888673 | [C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][=C] | c17cnc(C)nc14.c15cnn(C)c(=O)c1.C16CCN5CC1.CC7.N34.C36 |
Cn1ccc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)n1 | 167699 | [C][N][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | C19CCN5CC1.Cn1ccc7n1.c18ccccc1.C49=O.C56=O.N47.N68 |
CCOc1cccc(NC(=O)c2ccnc3ccccc23)c1 | 1895478 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c18ccnc2ccccc12.c16cccc7c1.C48=O.CC5.O56.N47 |
CCS(=O)(=O)N1CCN(C(=O)c2cccnc2)C(C(=O)OC)C1 | 457515 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][C] | N15CCN4C6C1.c17cccnc1.CCS5(=O)=O.C47=O.C36=O.O3C |
CC(C)(C)c1nc2ccccc2n1Cc1ccc(N)nc1 | 1102902 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | c14nc2ccccc2n13.c15ccc(N)nc1.CC4(C)C.C35 |
COc1ccc(NC(=O)CCc2cc(Cl)cs2)cn1 | 1184279 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][C][=N][Ring1][P] | c14ccc5cn1.c16cc(Cl)cs1.C3(=O)CC6.CO4.N35 |
CCc1nnc2n1CCN(C(=O)c1ccsc1)C2 | 941969 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] | c15nnc2n1CCN3C2.c14ccsc1.C34=O.CC5 |
O=C(CCNC(=O)N1CCSc2ncccc21)N1CCCC1 | 862319 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | N15CCSc2ncccc21.O=C3CC6.N13CCCC1.C45=O.N46 |
CCn1ccc(C(=O)Nc2cc(-c3cccnc3)no2)n1 | 1509803 | [C][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][Ring1] | n17ccc6n1.c15cc8no1.c18cccnc1.C46=O.CC7.N45 |
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