SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=CCCC(=O)N1CCC2(CC(=O)c3ccccc3O2)C1 | 1525325 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][#C] | N14CCC2(CC(=O)c3ccccc3O2)C1.C=CCCC4=O |
Cc1cnn(-c2ccncc2NCc2ccc(Cl)cc2)c1 | 1465768 | [C][C][C][=N][N][Branch2][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Ring2] | c16ccncc14.c15ccc(Cl)cc1.Cc1cnn6c1.N34.C35 |
CC(C)C(NC(=O)c1ccco1)C(=O)N1CCC(C(N)=O)CC1 | 389270 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | CC(C)C4C3=O.N13CCC6CC1.c15ccco1.C25=O.C6(N)=O.N24 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)OC(C)(C)C | 172872 | [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][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1nn8c(C)c17.c18ccccc1.C5C4=O.C6(C)(C)C.C37=O.O35.O46 |
CC(=O)Nc1cccc(-c2cccc3c(C(N)=O)cccc23)c1 | 910296 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c17cccc2c6cccc12.c15cccc7c1.CC4=O.C6(N)=O.N45 |
Cc1ccc(-n2nnc(C(=O)NCC(C)C)c2C)cc1C | 726096 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.n16nnc5c1C.C4C(C)C.C35=O.N34 |
COCCN(CC(C)C)C(=O)NCC1Cc2ccccc2O1 | 1226874 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C19Cc2ccccc2O1.C7C(C)C.C5C6.N367.C34=O.CO5.N48.C89 |
O=C(N=c1[nH]nc2ccccn12)c1cnc(OCC2CC2)c(Cl)c1 | 1487688 | [O][=C][Branch1][#C][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][N] | O=C5N=c1[nH]nc2ccccn12.c15cnc4c(Cl)c1.C16CC1.O34.C36 |
COc1cc(F)ccc1NC(=O)NCC(=O)NC1CCCCC1 | 950328 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(F)ccc17.C18CCCCC1.C6C4=O.C23=O.CO5.N27.N36.N48 |
O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCO2 | 988085 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c14ccc5cc1.C5(F)(F)F.O=C34 |
Cc1cccc(CN(C(=O)CCn2cc(C)cn2)C2CC2)c1 | 1235671 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.n16cc(C)cn1.C3(=O)CC6.N345.C15CC1.C47 |
O=C(CCC1CCC1)Nc1c[nH]cc(Br)c1=O | 1372766 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring2][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c13c[nH]cc(Br)c1=O.O=C2CC4.C14CCC1.N23 |
Cc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1 | 117517 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | Cc1ccc(S3(=O)=O)cc1.C14CCC(C)CC1.N34 |
Cc1nc(CNC(=O)c2c[nH]nc2-c2cccc(Cl)c2)no1 | 1300717 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch1] | c17cccc(Cl)c1.Cc1nc6no1.c15c[nH]nc17.C35=O.C46.N34 |
CCOC(=O)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)cn1C | 142626 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][N][Ring1][S][C] | c17cc(S5(=O)=O)cn1C.c16cccc(Cl)c1.C37=O.CC4.O34.N56 |
NC(=O)CCN(Cc1ccccc1)C(=O)c1cc[nH]n1 | 677312 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccccc1.NC(=O)CC3.c15cc[nH]n1.N234.C25=O.C46 |
Cc1ccsc1CN(C)C(=O)c1ccsc1 | 1850834 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1ccsc15.c14ccsc1.N23C.C24=O.C35 |
Cc1cccc(C(=O)NCCCN2CCCC2=O)c1 | 1591175 | [C][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][C] | Cc1cccc5c1.N16CCCC1=O.C4CC6.C35=O.N34 |
CC(C)OCc1cccc(CNC(=O)c2cc3c(cn2)OCC3)c1 | 1503644 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c18cc2c(cn1)OCC2.c19cccc%10c1.CC5C.C48=O.O56.C69.C7%10.N47 |
CCOC(=O)c1cccc(CSc2nnc(C)c(=O)n2N)c1 | 1121881 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][=C][Ring1][P] | c18nnc(C)c(=O)n1N.c16cccc7c1.C36=O.CC4.O34.C57.S58 |
Cc1cc(C(=O)N2CCC(OCc3ccccc3)CC2)[nH]n1 | 745134 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][NH1][N][=Ring2][Ring1][Branch1] | N14CCC6CC1.Cc1cc7[nH]n1.c18ccccc1.C47=O.O56.C58 |
COCc1ccccc1NC(=O)NC(C)C1COc2ccccc21 | 1464417 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C6(C)C1COc2ccccc21.c18ccccc17.C34=O.CO5.C58.N37.N46 |
C#CCN(C(=O)Nc1cc(C)on1)C1CCCCC1 | 1836074 | [C][#C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(C)on1.C16CCCCC1.C#CC4.N246.C23=O.N35 |
COC(=O)c1ccc(C(=O)OC2CCCC2OC)cc1 | 946717 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][O][C][C][=C][Ring1][S] | c17ccc8cc1.C15CCCC16.C37=O.C48=O.CO3.O45.O6C |
O=C(Nc1ccc(Cl)cc1Cl)Oc1cccnc1 | 25042 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(Cl)cc1Cl.c14cccnc1.O=C23.N35.O24 |
CCn1ccc(C(=O)N2CCOC(C)(C(=O)N3CCOCC3)C2)n1 | 311772 | [C][C][N][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | N14CCOC6(C)C1.n18ccc7n1.N15CCOCC1.C47=O.C56=O.CC8 |
CCCNC(=O)CNC(=O)Nc1ccc(F)cc1Cl | 743542 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.C2(=O)C6.CCC5.C34=O.N25.N36.N47 |
Cc1ccc(C(=O)Nc2ccsc2-c2nnc(C3CC3)o2)cc1 | 871124 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c15ccsc17.c17nnc8o1.C46=O.C18CC1.N45 |
Cc1nccn1-c1ncccc1NC(=O)Cc1cccc(F)c1F | 1296157 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c14cccc(F)c1F.c15ncccc13.Cc1nccn15.C2(=O)C4.N23 |
CCCCn1nc(C(=O)Nc2cc(OC)ccn2)ccc1=O | 1913031 | [C][C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][C][=C][C][Ring1][P][=O] | n17nc6ccc1=O.c15cc4ccn1.CCCC7.C36=O.N35.O4C |
Cc1[nH]ncc1C(=O)NCC1CCC2(CC1)OCCO2 | 1075757 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CCC2(CC1)OCCO2.Cc1[nH]ncc15.C35=O.N34.C46 |
COc1ccc(OCC(=O)N2CCCCC2)c(C(N)=O)c1 | 1840252 | [C][O][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1] | c15ccc6c7c1.N13CCCCC1.C4C3=O.C7(N)=O.CO5.O46 |
Cn1cccc1C(=O)N1CCC(c2ccc(O)cc2)CC1 | 490120 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCC5CC1.c15ccc(O)cc1.Cn1cccc14.C34=O |
O=C(NCCc1nnc2ccccn12)c1cc2c(s1)CCCC2 | 733649 | [O][=C][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c16nnc2ccccn12.c15cc2c(s1)CCCC2.O=C35.C4C6.N34 |
CC(=O)c1c(C)nn(Cc2nc(C3CCOC3)no2)c1C | 1505577 | [C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=Ring1][P][C] | c14c(C)nn5c1C.c16nc7no1.C17CCOC1.CC4=O.C56 |
CCNC(=O)c1ccc(-c2ccc(CC)cc2)nc1N | 1133162 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][N][=C][Ring1][=C][N] | c15ccc7nc1N.c17ccc6cc1.C35=O.CC4.N34.C6C |
COC1CCN(C(=O)c2cc3ccccc3nc2N2CCCC2)CC1 | 889439 | [C][O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] | c17cc2ccccc2nc16.C15CCN4CC1.N16CCCC1.C47=O.CO5 |
CCC(=O)NCC#Cc1cccc(C(F)(F)F)c1 | 759421 | [C][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C3C#Cc1cccc4c1.CCC2=O.C4(F)(F)F.N23 |
CCNC(=O)CNC(=O)NC(c1ccccc1)C(C)C | 1224579 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c18ccccc1.C78C(C)C.C2(=O)C6.C34=O.CC5.N25.N36.N47 |
Cc1ccc2ncc(NC(=O)N3CCn4cnnc4C3)c(O)c2c1 | 1609267 | [C][C][=C][C][=C][N][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][Branch1][C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2ncc7c(O)c2c1.N16CCn2cnnc2C1.C56=O.N57 |
CCCc1nccn1Cc1ccc(OC)cc1Cl | 1276146 | [C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Cl] | c15ccc2cc1Cl.c14nccn13.CCC4.C35.O2C |
O=C(Cc1ccc(F)cc1)Nc1onc2c1CCC2 | 184304 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][O][N][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] | c14onc2c1CCC2.c15ccc(F)cc1.O=C3C5.N34 |
CCOc1ncccc1CNC(=O)Nc1cc(Cl)ccc1C | 518887 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C] | c17cc(Cl)ccc1C.c15ncccc18.C23=O.CC4.O45.C68.N26.N37 |
Cc1cccn2c(CN3CCC(O)(C(F)(F)F)C3)cnc12 | 1445999 | [C][C][=C][C][=C][N][C][Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][Ring2][Ring1][S] | Cc1cccn2c5cnc12.N14CCC6(O)C1.C6(F)(F)F.C45 |
CC(C)CC(NC(=O)NCc1ncn(C)n1)c1ccc(Cl)cc1 | 1410781 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.CC(C)CC47.c16ncn(C)n1.C23=O.N24.N35.C56 |
CC(=O)Nc1ccc(C(=O)N(C)c2ccccc2)s1 | 266669 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c15ccc7s1.c16ccccc1.CC3=O.C47=O.N46C.N35 |
CN(Cc1ccc(F)cc1)C(=O)Nc1cccc(NC(=O)C2CC2)c1 | 1825733 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | c1%10ccc(F)cc1.c17cccc8c1.CN36.C34=O.C59=O.C19CC1.C6%10.N47.N58 |
CCc1c(C(=O)NCc2ccccc2)cnn1Cc1ccccc1 | 1559821 | [C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17c5cnn16.c18ccccc1.c19ccccc1.C35=O.CC7.N34.C48.C69 |
Nc1cccc(NC(=O)Cn2cnc3ccccc32)c1 | 301667 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | n16cnc2ccccc21.Nc1cccc5c1.C4(=O)C6.N45 |
O=C(Nc1ccn(-c2ccccc2)n1)Nc1ccn(-c2ccccc2)n1 | 648317 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c15ccn7n1.c17ccccc1.c16ccn8n1.c18ccccc1.O=C34.N35.N46 |
c1ccc(-c2cc(N3CCCCC3)nc(-c3ccncc3)n2)nc1 | 48273 | [C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] | c15cc4nc6n1.c1ccc5nc1.N14CCCCC1.c16ccncc1 |
CC(C)(C)C(=O)NCc1cnn(-c2ccccc2)c1 | 245676 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | CC(C)(C)C3=O.c15cnn6c1.c16ccccc1.N34.C45 |
Cc1ccn2c(=NC(=O)C3(C)CC3(Cl)Cl)[nH]nc2c1 | 1307693 | [C][C][C][=C][N][C][=Branch2][Ring1][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][NH1][N][=C][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccn2c(=NC4=O)[nH]nc2c1.C14(C)CC1(Cl)Cl |
Cc1ccc(C)c(OCCc2nnc(NC(=O)C(C)C)s2)c1 | 1745888 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][C][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c5c1.c17nnc6s1.C3(=O)C(C)C.C4C7.O45.N36 |
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3F)o2)cc(C)n1 | 1923203 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][=C][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1cc5cc(C)n1.c17ccccc1F.c16ncc7o1.C4(=O)CC6.N45 |
CCC(C(=O)N1CCCCC1)n1cnc2ccccc2c1=O | 112325 | [C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14cnc2ccccc2c1=O.CCC4C3=O.N13CCCCC1 |
CCCCc1cc(NC(=O)CN(C)C(=O)c2ccccc2)[nH]n1 | 856507 | [C][C][C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring1] | c18cc6[nH]n1.c17ccccc1.CCCC8.C3(=O)C5.N45C.C47=O.N36 |
O=C1COc2ccc(C(=O)COC(=O)c3cccc(F)c3)cc2N1 | 59230 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1COc2ccc6cc2N1.c17cccc(F)c1.C6(=O)C5.C47=O.O45 |
COc1c(NC(C)=O)c(O)c(OC)c2occc12 | 1641408 | [C][O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][O][C][=C][C][Ring1][S][=Ring1][Branch1] | c14c6c(O)c5c2occc12.C3(C)=O.CO4.N36.O5C |
CCn1cnnc1CNC(=O)N(C)C(C)c1cc(F)ccc1F | 771029 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c18cc(F)ccc1F.n16cnnc17.C23=O.N35C.C58C.CC6.C47.N24 |
O=S(=O)(CCc1ccncc1)NCc1cnn2ccccc12 | 1006861 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c16cnn2ccccc12.O=S4(=O)CC5.c15ccncc1.N34.C36 |
COc1cc(NC(=O)C(C)Cc2ccccc2F)ccc1NC(C)=O | 1179969 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=O] | c15cc6ccc17.c18ccccc1F.C3(=O)C(C)C8.C4(C)=O.CO5.N36.N47 |
Nc1nc(S(=O)(=O)CCOc2ccccc2)n[nH]1 | 1778972 | [N][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][P] | Nc1nc(S(=O)(=O)CC3)n[nH]1.c14ccccc1.O34 |
CC(Cn1cccn1)C(=O)N1CCc2sccc2C1C | 306839 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C] | N13CCc2sccc2C1C.CC(C4)C3=O.n14cccn1 |
COc1ccc2c(c1OC)CCNC2C1CC(=O)C1 | 1268096 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][C][Ring1][Branch1] | c13ccc2c(c14)CCNC2C1CC(=O)C1.CO3.O4C |
CCS(=O)(=O)N(C)c1ccc(NC)cc1OC | 1708348 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2][O][C] | c14ccc5cc12.CCS3(=O)=O.N34C.N5C.O2C |
COc1cc(C)c(C(C)NC(=O)NC(C)C2CCCO2)cc1OC | 1659874 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc(C)c%10cc16.C19CCCO1.C7%10C.C34=O.C89C.CO5.N37.N48.O6C |
Cc1ccc(C(=O)NCC(=O)N2CCC(C)CC2)cc1C | 201026 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.N14CCC(C)CC1.C5C4=O.C36=O.N35 |
CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cccs2)cc1 | 175329 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16ccc8cc1.CC(C)C4=O.C8(=O)C5C.c17cccs1.C37=O.N46.O35 |
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1C | 1763141 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C] | c15ccc6cc1C.C17CCCCC1.CC3=O.C47=O.N35.N46 |
CCN(CC(C)C(=O)OC)S(=O)(=O)c1ccccc1C#N | 888097 | [C][C][N][Branch1][N][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S5(=O)(=O)c1ccccc1C#N.C4C(C)C2=O.N345.CC3.O2C |
COCCCNc1ncnc(OC2CCCCC2)c1N | 1820785 | [C][O][C][C][C][N][C][=N][C][=N][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N] | c17ncnc4c1N.C15CCCCC1.C3CC6.CO3.N67.O45 |
CC(=O)c1ccccc1NCC(=O)Nc1ccccc1F | 120250 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc14.c15ccccc1F.C3C2=O.CC6=O.N34.N25 |
Cc1cc(NC(=O)COc2ccc3c(c2)OCO3)n(C)n1 | 1187907 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c16ccc2c(c1)OCO2.Cc1cc7n(C)n1.C4(=O)C5.N47.O56 |
Cc1ccc2occ(CC(=O)Nc3nnc(C(C)C)s3)c2c1 | 1600397 | [C][C][=C][C][=C][O][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2occ7c2c1.c15nnc6s1.C7C4=O.C6(C)C.N45 |
COCCNC(=O)c1nc(N2CCCC2)c2c(C)scc2n1 | 874937 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][C][C][S][C][=C][Ring1][=Branch1][N][=Ring1][#C] | c17nc6c2c(C)scc2n1.N16CCCC1.C4C5.C37=O.CO4.N35 |
CN(C)C(=O)N1CCC2(CC1)C(=O)Nc1ccccc12 | 1507102 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | N14CCC2(CC1)C(=O)Nc1ccccc12.CN3C.C34=O |
O=C(CCC(=O)c1ccc2ccccc2c1)Nc1c[nH]ccc1=O | 734945 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | c15ccc2ccccc2c1.O=C3CCC5=O.c14c[nH]ccc1=O.N34 |
CCN(Cc1ccccc1C)C(=O)NCCc1ccccn1 | 579405 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc1C.c17ccccn1.N245.C23=O.C6C7.CC4.C58.N36 |
NC(=O)c1ccc(OCc2cc(N)ccc2Cl)cc1 | 489658 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S] | c16cc(N)ccc1Cl.c15ccc4cc1.NC5=O.O34.C36 |
O=C(OCc1nc(-c2cccnc2)no1)c1ccc2ccccc2n1 | 343607 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.c16nc7no1.c17cccnc1.O=C35.O34.C46 |
CC(C)(CNC(=O)Nc1ccccc1OC(F)F)c1ccncc1 | 1416457 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc14.c17ccncc1.CC7(C)C5.O4C(F)F.C23=O.N25.N36 |
CSc1nc(-c2ccco2)nn1S(=O)(=O)c1ccccc1 | 38559 | [C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13nc4nn1S(=O)(=O)c1ccccc1.c14ccco1.CS3 |
CCOc1cccc2c1C(C(CO)c1ccccc1)NCC2 | 1528759 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][#C] | c14cccc2c1C(C5CO)NCC2.c15ccccc1.CC3.O34 |
CCN(C)C(=O)c1cccc(OC(=O)CCc2c(C)noc2C)c1 | 967541 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17cccc5c1.c18c(C)noc1C.C3(=O)CC8.N46C.C47=O.CC6.O35 |
O=C(NCc1cccnc1)c1cc2cccc3c2n(c1=O)CC3 | 51415 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][#Branch2][=O][C][C][Ring1][#Branch1] | c16cc2cccc3c2n(c1=O)CC3.c17cccnc1.O=C46.N45.C57 |
O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2csnn2)c1 | 561453 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=C][Ring1][=C] | c17cccc8c1.c16ccccc1.c19csnn1.O=C34.C59=O.N36.N47.N58 |
O=C(N1CCC2(C1)OCCO2)C1(c2ccc(F)cc2F)CCCC1 | 1376412 | [O][=C][Branch1][S][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N] | N13CCC2(C1)OCCO2.c15ccc(F)cc1F.C145CCCC1.O=C34 |
N#Cc1cn(C2CC2)c(=O)n(Cc2cc(-c3cccs3)on2)c1=O | 363908 | [N][#C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][C][Ring2][Ring1][Branch1][=O] | N#Cc1cn6c(=O)n4c1=O.c15cc7on1.c17cccs1.C16CC1.C45 |
Cc1ccc(S(N)(=O)=O)c(C)c1N(C)S(C)(=O)=O | 1597630 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][O][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc(S(N)(=O)=O)c(C)c13.S2(C)(=O)=O.N23C |
Fc1ccccc1CNc1cnn(CC(F)(F)F)c1 | 1437543 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][#Branch2] | Fc1ccccc15.c13cnn4c1.C4C(F)(F)F.C25.N23 |
CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccco1 | 89279 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(Cl)cc1Cl.CC4C3=O.c17ccco1.C26=O.N24.N35.C57 |
COc1cccc2c1OCC(NC(=O)NCCO)C2 | 1158246 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][=N] | c15cccc2c1OCC7C2.C34=O.C6CO.CO5.N37.N46 |
CC(=O)c1c(F)cccc1N(C)Cc1cnccn1 | 1403859 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14c3cccc1F.c15cnccn1.CC4=O.N23C.C25 |
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C(C)(C)C)c2)n1 | 678902 | [C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c15cc(=O)[nH]c6n1.c16cccc4c1.C3(=O)C(C)(C)C.CC5.N34 |
CC1CCN(c2ccc(-c3cccs3)nn2)CC1 | 147519 | [C][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P] | CC1CCN4CC1.c14ccc5nn1.c15cccs1 |
CCc1ccc(CN(C(=O)c2ccc3[nH]cnc3c2)C2CC2)cc1 | 606691 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2[nH]cnc2c1.c18ccc9cc1.N456.C47=O.C16CC1.CC8.C59 |
COc1ccccc1CC1CCCN1Cc1c(C)nn(C)c1OC | 1434880 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C] | c17c(C)nn(C)c12.c13ccccc16.C15CCCN14.CO3.C56.C47.O2C |
CCCn1ccc2ccc(NC(=O)N(C)Cc3c(C)noc3C)cc21 | 998697 | [C][C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n18ccc2ccc7cc21.c19c(C)noc1C.CCC8.C45=O.N56C.N47.C69 |
O=C(NC(c1ccccc1)c1cccc(F)c1)C1CCCO1 | 1308028 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c16cccc(F)c1.c15ccccc1.C14CCCO1.O=C24.C356.N23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.