SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(OCC(=O)N(CC(C)C)C2CC2)cc1 | 991954 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.C4C3=O.C6C(C)C.N367.C17CC1.O45 |
COC(=O)C1CCN(c2ncnc(Nc3ccc(F)cc3)c2N)CC1 | 1644817 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][C][Ring2][Ring1][Branch1] | c15ncnc6c1N.C18CCN5CC1.c17ccc(F)cc1.C48=O.CO4.N67 |
CCNC(=O)c1ccc(OC(C)C(=O)Nc2cccc(C#N)c2)cc1 | 1206442 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c18cccc(C#N)c1.c19ccc6cc1.C5(C)C4=O.C39=O.CC7.N37.O56.N48 |
Cc1cc(OCC(=O)Nc2nccs2)nc(N2CCOCC2)n1 | 1056046 | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5nc7n1.N17CCOCC1.c16nccs1.C4C3=O.O45.N36 |
COCCCN(C)C(=O)c1cccc(OC)c1O | 822084 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O] | c16cccc4c1O.C3CC5.N25C.C26=O.CO3.O4C |
O=C(CNC(=O)C1CC2CCC1O2)Nc1ccc(F)cc1 | 963985 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C17CC2CCC1O2.c16ccc(F)cc1.O=C3C5.C47=O.N45.N36 |
COc1ccc(-c2noc(CCNC(=O)c3ccsc3)n2)cc1 | 1207225 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c19noc8n1.c17ccsc1.C8C6.C47=O.CO5.N46 |
C=CCNC(=O)N(C)Cc1ccc(O)c(OC)c1 | 1219823 | [C][=C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | c17ccc(O)c4c1.C=CC5.C23=O.N36C.N25.C67.O4C |
CCS(=O)(=O)N1CCC(C(=O)OC(C)c2ccc(C)cc2)CC1 | 831319 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | N15CCC6CC1.c17ccc(C)cc1.CCS5(=O)=O.C36=O.C47C.O34 |
CC(C)OCCSc1nnc2n(C)c(=O)c3ccccc3n12 | 969111 | [C][C][Branch1][C][C][O][C][C][S][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][N] | c17nnc2n(C)c(=O)c3ccccc3n12.CC4C.C5C6.O45.S67 |
CC(=O)N(CCc1ccccc1)CC(=O)N1CCC2(CCOC2)C1 | 1386700 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] | N14CCC2(CCOC2)C1.c17ccccc1.C6C4=O.CC3=O.N356.C5C7 |
C#CCOCC1CCN(C(=O)NCc2cccs2)CC1 | 671322 | [C][#C][C][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C] | C19CCN3CC1.c18cccs1.C#CC5.C34=O.O56.C69.N47.C78 |
Cc1cccc(S(=O)(=O)Nc2c(C)ccc(N)c2C)c1 | 1618477 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1cccc(S3(=O)=O)c1.c14c(C)ccc(N)c1C.N34 |
COc1ccc(OC)c2c1CCNC2c1cnn(C)c1 | 1268012 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c13ccc4c2c1CCNC2c1cnn(C)c1.CO3.O4C |
CCC(C)(C)c1ccc(OCC(=O)N2CCNCC2)cc1 | 314266 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc5cc1.N13CCNCC1.CCC6(C)C.C4C3=O.O45 |
O=C(Nc1ccc(Br)c2cccnc12)c1ccco1 | 12500 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Br)c2cccnc12.c15ccco1.O=C35.N34 |
COC(=O)CC(NC(=O)NC(C)(C)C)c1ccc2c(c1)OCO2 | 122161 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C3(=O)CC68.C7(C)(C)C.C45=O.CO3.N46.N57 |
CCCCN(C)C(=O)Cn1c(-c2ccc(F)cc2)nc(C)cc1=O | 785883 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=C][C][Ring1][=C][=O] | n15c6nc(C)cc1=O.c16ccc(F)cc1.CCCC4.C3(=O)C5.N34C |
CCOc1ccc(C(=O)N2CCC(=O)CC2)cc1OCC | 306429 | [C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][#C][O][C][C] | c16ccc8cc17.N13CCC(=O)CC1.C38=O.CC4.O46.O57.C5C |
COc1cc(CN2CCOCC2c2ccc(C)o2)ccc1OC(C)C | 1745166 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][C][C] | c14cc7ccc15.N16CCOCC18.c18ccc(C)o1.C3(C)C.CO4.C67.O35 |
c1cc(CNc2cnc3ccccc3n2)cc(Cn2cccn2)c1 | 750961 | [C][=C][C][Branch1][P][C][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c15cnc2ccccc2n1.c1cc7cc8c1.n16cccn1.C47.N45.C68 |
Cn1cc(NC(=O)COc2ccc(Cl)cc2Br)cn1 | 381268 | [C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=N][Ring2][Ring1][C] | c15ccc(Cl)cc1Br.Cn1cc6cn1.C3(=O)C4.N36.O45 |
Cc1cc(N)nn1COc1cccc(Cl)c1Cl | 56799 | [C][C][=C][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c12cccc(Cl)c1Cl.Cc1cc(N)nn13.C3O2 |
COc1cc(C(C)=O)ccc1OCC(=O)OC(C)C#N | 1598559 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][#N] | c15cc7ccc16.C3C2=O.C4(C)C#N.C7(C)=O.CO5.O36.O24 |
Nc1ccc2c(c1)N(CCc1ccccc1)CCC2 | 1619313 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | Nc1ccc2c(c1)N3CCC2.c14ccccc1.C3C4 |
Cc1c(CN(C)c2cc(-c3ccccc3)nc3ccnn23)cnn1C | 1006380 | [C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1][C][=N][N][Ring2][Ring1][#Branch1][C] | c15cc7nc2ccnn12.Cc1c6cnn1C.c17ccccc1.N45C.C46 |
CCc1n[nH]c(=O)c(C(=O)N2CCOC3CCCCC32)c1CC | 1321966 | [C][C][C][=N][NH1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][C] | N14CCOC2CCCCC21.c16n[nH]c(=O)c5c17.C45=O.CC6.C7C |
COc1cccc(OC)c1C(=O)NCC(O)c1ccsc1 | 835374 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] | c13cccc4c16.c17ccsc1.C5C7O.C26=O.CO3.O4C.N25 |
CC1CN(S(=O)(=O)N(C)Cc2ccncc2)CC(C)O1 | 574430 | [C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN(S(=O)(=O)N3C)CC(C)O1.c14ccncc1.C34 |
Nn1ccc2nc3ccn(Cc4ccccc4F)c(=O)c3cc2c1=O | 525564 | [N][N][C][=C][C][=N][C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] | Nn1ccc2nc3ccn5c(=O)c3cc2c1=O.c16ccccc1F.C56 |
Cc1cccc(NC(=O)NCC(=O)N(C)CC(O)C2CC2)c1 | 1303760 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Cc1cccc8c1.C6C5=O.C7C9O.C34=O.N57C.C19CC1.N38.N46 |
CCNC(=O)c1cccc2c1CCN2C(=O)Nc1ccc(OC)cc1 | 870450 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c19cccc2c1CCN24.c18ccc6cc1.C39=O.C45=O.CC7.N37.N58.O6C |
COc1ccc(CC(=O)NCC(N)=O)cc1OC | 1603315 | [C][O][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=C][Ring1][=C][O][C] | c13ccc6cc14.C6C2=O.C5C(N)=O.CO3.N25.O4C |
COc1ccccc1NC(=O)Nc1cccc(N2CCCC2=O)c1 | 1794100 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15ccccc16.c17cccc8c1.N18CCCC1=O.C34=O.CO5.N36.N47 |
Cc1cc(C)cc(C(=O)N(C(C)C)C2CCOCC2)c1 | 1184781 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.C15CCOCC1.C36=O.N345.C4(C)C |
CC1CCCCC1N(C)C(=O)CSc1nnc2n1CCCCC2 | 1233936 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c16nnc2n1CCCCC2.CC1CCCCC15.C3(=O)C4.N35C.S46 |
COc1cc(OC)cc(C(=O)Nc2cccc(C)n2)c1 | 20657 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14cc5cc7c1.c16cccc(C)n1.C37=O.CO4.O5C.N36 |
O=C(NCC1CCCO1)N1CCCC1c1cccs1 | 1824539 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | N13CCCC16.C15CCCO1.c16cccs1.O=C23.N24.C45 |
CCOCCCNS(=O)(=O)c1ccc2c(c1)CCC2 | 1601787 | [C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S6(=O)(=O)c1ccc2c(c1)CCC2.C4CC5.CC3.O34.N56 |
Cc1ccccc1OCC(=O)Nc1ccc2[nH]c(=O)sc2c1 | 176508 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)sc2c1.Cc1ccccc15.C4C3=O.O45.N36 |
CC(C)OC(=O)Cn1nc(-c2ccncc2)nc1-c1ccncc1 | 520813 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15nc6nc17.c16ccncc1.c17ccncc1.C3(=O)C5.CC4C.O34 |
Cc1ccc(-c2ocnc2C(=O)N2CCC3(CCOC3)C2)cc1 | 1340503 | [C][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N14CCC2(CCOC2)C1.Cc1ccc6cc1.c16ocnc15.C45=O |
CCc1ccc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1 | 236124 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c17nc2ccccc2[nH]1.c16ccc5cc1.N14CCCC17.C45=O.CC6 |
CCCC1CN(C(=O)C2(O)Cc3ccccc3C2)CCO1 | 1331824 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | C15(O)Cc2ccccc2C1.C16CN4CCO1.CCC6.C45=O |
CCOC(=O)CCCNC(=O)NC1CCCC(C)C1C | 1087739 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | C17CCCC(C)C1C.C2(=O)CCC6.C34=O.CC5.O25.N36.N47 |
Cc1ccc(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)s1 | 1863426 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][S][Ring2][Ring1][=Branch1] | N14CC(=O)Nc2ccccc21.C5(=O)CCC4=O.Cc1ccc5s1 |
CCc1ccccc1NC(=O)c1ccc(C)nc1N | 1141925 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N] | c14ccc(C)nc1N.c15ccccc13.C24=O.CC5.N23 |
O=C1NCCCc2[nH]c(-c3nccn3Cc3ccccc3)nc21 | 886171 | [O][=C][N][C][C][C][C][NH1][C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][P][Ring2][Ring1][=Branch1] | O=C1NCCCc2[nH]c6nc21.c16nccn14.c15ccccc1.C45 |
Cc1cccc(OCCC(=O)N2CCC(OCC(C)C)CC2)c1C | 765931 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc7c1C.N13CCC6CC1.C4CC3=O.C5C(C)C.O47.O56 |
O=C(COC(=O)c1cnc(-c2ccoc2)s1)NC1CCCCC1 | 1881512 | [O][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][S][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cnc8s1.C16CCCCC1.c18ccoc1.O=C4C5.C37=O.O35.N46 |
CCC(CC)C(=O)N1CCC(O)(c2cccnc2F)CC1 | 1699139 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | N13CCC4(O)CC1.CCC(CC)C3=O.c14cccnc1F |
Cc1nc(-c2noc3ccc(C(=O)NCc4ccccc4)cc23)co1 | 1497326 | [C][C][=N][C][Branch2][Ring1][#C][C][=N][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][S][=C][O][Ring2][Ring1][Branch2] | c19noc2ccc7cc12.Cc1nc9co1.c18ccccc1.C57=O.N56.C68 |
CC(=O)Nc1cccc(C(=O)N(Cc2cccc(C)c2)C2CC2)c1 | 606651 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c19cccc(C)c1.CC3=O.C48=O.N457.C17CC1.N36.C59 |
CCOC(=O)c1cc2ccc(OC(=O)COC)cc2oc1=O | 546858 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][O][C][C][=C][Ring1][N][O][C][Ring1][S][=O] | c18cc2ccc7cc2oc1=O.C4(=O)C6.C38=O.CC5.O35.O47.O6C |
CCOc1ccccc1C(=O)N(C(C)C)C1CCOCC1 | 1184732 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] | c14ccccc17.C16CCOCC1.C27=O.N256.C5(C)C.CC3.O34 |
CSc1nsc(SCC(=O)Nc2ccc(F)cc2F)n1 | 1770679 | [C][S][C][=N][S][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][C] | c15ccc(F)cc1F.c16nsc7n1.C4C3=O.CS6.S47.N35 |
Nc1cccc2c(C(=O)Nc3ccc4c(c3)OCCO4)nccc12 | 1530341 | [N][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Nc1cccc2c7nccc12.c16ccc2c(c1)OCCO2.C57=O.N56 |
Cc1cc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)c(C)o1 | 80642 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c17c(C)[nH]c2ccccc12.Cc1cc6c(C)o1.C5C7=O.C46=O.O45 |
Cc1cccc(CCNC(=O)c2cccc(N)n2)c1 | 727966 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | Cc1cccc6c1.c15cccc(N)n1.C6C4.C35=O.N34 |
Cc1nnc2n1CC(NC(=O)Cc1csc(C(C)C)n1)CC2 | 884920 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][C] | Cc1nnc2n1CC4CC2.c15csc6n1.C3(=O)C5.C6(C)C.N34 |
O=c1cc(CNc2ccc(C(F)(F)F)cc2)nc2sccn12 | 191070 | [O][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][S][C][=C][N][Ring2][Ring1][Branch1][Ring1][Branch1] | O=c1cc5nc2sccn12.c14ccc6cc1.C6(F)(F)F.C35.N34 |
CC(C)(C)OC(=O)N1CCC(c2ccccc2N)CC1 | 57232 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][=N] | N14CCC6CC1.c16ccccc1N.CC5(C)C.C34=O.O35 |
N#Cc1nnn(Cc2ccc(Cl)cc2)c1C1CCC1 | 840637 | [N][#C][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][C][C][C][Ring1][Ring2] | N#Cc1nnn3c15.c14ccc(Cl)cc1.C15CCC1.C34 |
COc1ccc2c(c1)OCC(C(=O)NCCCn1nc(C)cc1C)C2 | 857998 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c14ccc2c(c1)OCC6C2.n17nc(C)cc1C.C5CC7.C36=O.CO4.N35 |
O=C(Nc1nnc(CCN2CCOCC2)s1)C1CCCCC1 | 294435 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | c15nnc7s1.N14CCOCC1.C16CCCCC1.O=C36.C7C4.N35 |
COc1ccccc1NS(=O)(=O)CCc1ccccc1 | 1774014 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccccc14.S3(=O)(=O)CC5.c15ccccc1.CO2.N34 |
COc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1OC | 1766554 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][O][C] | c16c(C)c2cc(F)ccc2oc1=O.c14ccc6cc15.CO4.O5C |
CN(CCc1ccncc1)C(=O)CCOc1ccccc1Cl | 1863352 | [C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c16ccncc1.C2(=O)CC3.CN25.C5C6.O34 |
COc1ccc(C(C)(C)C(=O)NCc2nc(C)sc2C)cc1 | 1317617 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c16nc(C)sc1C.C7(C)(C)C3=O.CO4.N35.C56 |
Cc1ccc(NC(=O)c2ccc(N(C)C)nc2)cc1Cl | 426788 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc5cc1Cl.c16ccc4nc1.C36=O.N4(C)C.N35 |
CC(C)(C)c1ccc(NC(=O)CNS(C)(=O)=O)cc1 | 778752 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C] | c16ccc5cc1.CC6(C)C.C2(=O)C3.S4(C)(=O)=O.N25.N34 |
CC1(C)CN(C(=O)COCC2CCCO2)c2ccccc2S1 | 1307287 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | CC1(C)CN3c2ccccc2S1.C16CCCO1.C3(=O)C4.O45.C56 |
O=C(Cn1c(=O)[nH]c2ccccc21)N(Cc1cccc(F)c1)C1CC1 | 1896587 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | n16c(=O)[nH]c2ccccc21.c17cccc(F)c1.O=C3C6.N345.C15CC1.C47 |
Cn1cc(CC2C(OCC3CC3)CCN2Cc2ccncc2)cn1 | 1512293 | [C][N][C][=C][Branch2][Ring1][O][C][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][N][Ring1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | C17C5CCN16.Cn1cc9cn1.c1%10ccncc1.C18CC1.C79.O45.C48.C6%10 |
CCOC(=O)C1CCN(C(=O)c2ccnn2CC)CC1 | 1806135 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][#C] | C17CCN4CC1.c16ccnn18.C37=O.C46=O.CC5.O35.C8C |
CN(C)C(=O)CSc1nnc(-c2ccncc2)n1C | 38956 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C] | c15nnc6n1C.c16ccncc1.C3(=O)C4.CN3C.S45 |
CCN(Cc1cnc2ccccn12)C(=O)c1ccc2c(c1)OCO2 | 1524697 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17cnc2ccccn12.c16ccc2c(c1)OCO2.N345.C36=O.CC4.C57 |
COCCNC(=O)Cn1nnc(-c2ccccc2C)n1 | 97223 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | c17ccccc1C.n16nnc7n1.C3(=O)C6.C4C5.CO4.N35 |
Cc1cc(NC(=O)c2cc(Cl)c[nH]2)ccc1C(=O)N(C)C | 1147133 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cc5ccc17.c16cc(Cl)c[nH]1.C36=O.C47=O.N4(C)C.N35 |
C=C(C)CN(CC)S(=O)(=O)c1ccc(F)cc1 | 457937 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.C=C(C)C2.N234.C3C |
CC1(C(=O)Nc2sccc2C(N)=O)CC1(Cl)Cl | 528460 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][C][C][Ring1][=C][Branch1][C][Cl][Cl] | CC15CC1(Cl)Cl.c14sccc16.C35=O.C6(N)=O.N34 |
CCC(C)C(=O)Nc1cc(OC)c(OC)c(OC)c1 | 356766 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c16cc3c4c5c1.CCC(C)C2=O.N26.O3C.O4C.O5C |
Cc1ncc(CNC(=O)Nc2nnc(C(C)(C)C)s2)s1 | 1580877 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | Cc1ncc7s1.c16nnc8s1.C8(C)(C)C.C34=O.C57.N35.N46 |
CCCn1ccnc1-c1nccn1-c1cc(OC)cc2cccnc12 | 1888480 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][C][=C][N][=C][Ring1][N][Ring1][=Branch1] | c15cc3cc2cccnc12.n14ccnc16.c16nccn15.CCC4.O3C |
CSc1cccc(NC(=O)C2CCCN2C(=O)c2ccccc2)c1 | 781924 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c18cccc5c1.C16CCCN14.c17ccccc1.C36=O.C47=O.CS8.N35 |
O=C(Cn1cnnn1)N1CCCC1Cc1cccc(F)c1 | 1829291 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.N12CCCC14.n13cnnn1.O=C2C3.C45 |
Cc1ccncc1NC(=O)NC(C)CCc1cccn1C | 1321802 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C] | Cc1ccncc15.c16cccn1C.C4(C)CC6.C23=O.N25.N34 |
CCOC(=O)c1c(C)c(=O)oc2cccc(F)c12 | 1097616 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][=N][Ring1][#Branch1] | c15c(C)c(=O)oc2cccc(F)c12.C35=O.CC4.O34 |
CN(C)C(=O)COc1cccc(NC(=O)C2(c3ccccc3)CC2)c1 | 1224854 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c17cccc8c1.c1%10ccccc1.C4(=O)C6.C19%10CC1.CN4C.C59=O.O67.N58 |
CC(C)N1CC(C(=O)NCC2(c3ccccc3)CC2)CC1=O | 1633239 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][C][=O] | N17CC6CC1=O.c19ccccc1.C189CC1.CC7C.C46=O.N45.C58 |
CCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc1C | 375146 | [C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][C][=Ring2][Ring1][Ring2][C] | c18cc6sc1C.N14CCN5CC1.c17ccco1.C46=O.C57=O.CC8 |
O=C(CCCc1cccs1)Nc1ccc2c(c1)OCO2 | 76703 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.O=C3CCC5.c15cccs1.N34 |
COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1N | 31654 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N] | C4(=O)n1nc5nc1N.c13ccccc14.c15ccccc1.CO3 |
CCOc1ccc(C(=O)Nc2cccn(C)c2=O)cc1OCC | 1062591 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][O][C][C] | c16ccc9cc17.c18cccn(C)c1=O.C39=O.CC4.O46.N38.O57.C5C |
CC1CC1CNC(=O)c1ccc(Cn2cccn2)cc1 | 579482 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c15ccc8cc1.n16cccn1.CC1CC17.C35=O.C47.N34.C68 |
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)N1CCN(C)CC1 | 261561 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c14cc(=O)n2c(n1)SCC2CC3=O.N13CCN(C)CC1.CC4C |
Cn1cc(C(=O)Nc2ccc(C#N)cn2)c(-c2ccc(F)cc2F)n1 | 965179 | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Branch2] | c14ccc(C#N)cn1.c16ccc(F)cc1F.Cn1cc5c6n1.C35=O.N34 |
Cc1c(C(=O)N(C)CCOCC2CC2)cnn1-c1ccncc1 | 1739668 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][C][=N][N][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c7cnn19.c19ccncc1.C37=O.N36C.C6C4.C18CC1.O45.C58 |
O=C(NCc1cccnc1)N1CCN(C(=O)c2cccs2)CC1 | 737709 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.c18cccnc1.c17cccs1.O=C34.C57=O.N36.C68 |
Cc1cc2ccccc2n1CC(=O)NCCc1ccccc1 | 1774444 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc2ccccc2n15.c16ccccc1.C5C3=O.C4C6.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.