SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC1CCCC(OC(=O)Cn2c(=O)cnc3ccccc32)C1 | 1186482 | [C][O][C][C][C][C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Branch1] | n17c(=O)cnc2ccccc21.C15CCCC6C1.C4(=O)C7.CO5.O46 |
Cc1nscc1C(=O)Nc1cnc2ccccc2n1 | 1561614 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c14cnc2ccccc2n1.Cc1nscc15.C35=O.N34 |
COC1CCCC(OC(=O)c2cn(Cc3cccs3)nn2)C1 | 1710093 | [C][O][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][Ring2][Ring1][Ring2] | C15CCCC6C1.c17cn8nn1.c19cccs1.C47=O.CO5.O46.C89 |
Cc1cc(C)cc(NCCC(=O)N(C)c2nccs2)c1 | 1861443 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.C4CC3=O.c15nccs1.N35C.N46 |
CC(OC(=O)c1ccccc1O)C(=O)Nc1ccc(Cl)cn1 | 58684 | [C][C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c16ccccc1O.c15ccc(Cl)cn1.CC4C3=O.C26=O.O24.N35 |
Cc1noc(C)c1CC(=O)OCCc1ccccc1 | 827886 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c14.c15ccccc1.C4C2=O.C3C5.O23 |
Cc1cc(C(=O)Nc2ccc(N3CCOCC3)nc2)[nH]n1 | 745160 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][NH1][N][=Ring2][Ring1][Ring2] | c16ccc5nc1.Cc1cc7[nH]n1.N15CCOCC1.C47=O.N46 |
COc1ccc(C(=O)N2CCC3(CC2)OCC(=O)N(C)C3C)cc1 | 1494841 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch1] | N14CCC2(CC1)OCC(=O)N(C)C2C.c15ccc6cc1.C46=O.CO5 |
COc1cccc(OC)c1-c1noc(-c2cccc(C)n2)n1 | 430481 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][Ring1][N] | c13cccc4c16.c15cccc(C)n1.c16noc5n1.CO3.O4C |
O=C(CNC(=O)c1ccc(-n2cccn2)cc1)NC1CC1 | 148080 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][Ring1][Ring1] | c17ccc8cc1.n18cccn1.O=C3C5.C47=O.C16CC1.N45.N36 |
CSc1ccccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1 | 181264 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c17ccccc15.c16cc(Cl)c[nH]1.C3(=O)C4.C26=O.CS7.N35.O24 |
CC(C)(C)c1nnnn1Cc1cccc(C(N)=O)c1 | 657129 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c15cccc2c1.c14nnnn13.CC4(C)C.C2(N)=O.C35 |
COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1 | 1587051 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17cccc2cccnc12.c15cc6cc8c1.C48=O.CO5.O6C.N47 |
CCN1CCc2nc3c(C)c(C)ccc3c(C#N)c2C1 | 1244332 | [C][C][N][C][C][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][C][Branch1][Ring1][C][#N][=C][Ring1][=C][C][Ring2][Ring1][C] | N14CCc2nc3c(C)c(C)ccc3c(C#N)c2C1.CC4 |
COc1ccc(-c2cc(COC(=O)c3ccno3)no2)cc1 | 510108 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c19cc8no1.c17ccno1.C47=O.CO6.C58.O45 |
COCCN(Cc1ccccc1)C(=O)Nc1ccc(C(C)=O)cc1 | 616327 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c17ccc8cc1.c19ccccc1.C4C5.N256.C23=O.C8(C)=O.CO4.C69.N37 |
COC(=O)C1(c2cccc(F)c2)CCC(=O)CC1 | 1390693 | [C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][=C] | C145CCC(=O)CC1.c15cccc(F)c1.C34=O.CO3 |
CCC(C)NC(=O)CCNC(=O)c1cc2ccccc2[nH]1 | 500035 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17cc2ccccc2[nH]1.C3(=O)CC6.CCC5C.C47=O.N35.N46 |
COc1cccc(-c2cnnc3sc(C(N)=O)c(N)c23)c1 | 1139498 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][N][=N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][Ring1][=N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16cnnc2sc5c(N)c12.c14cccc6c1.C5(N)=O.CO4 |
Cc1cccc(NC(=O)c2cnn3cccnc23)c1 | 1774321 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cnn2cccnc12.Cc1cccc5c1.C46=O.N45 |
COc1cccc(C(=O)N2CCOC(C3CCCO3)C2)c1F | 1386694 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1][F] | N14CCOC(C2CCCO2)C1.c15cccc6c1F.C46=O.CO5 |
Cc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCOCC2)s1 | 308404 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | Cc1cc6c5s1.c17ccccc1.N14CCOCC1.C3(=O)C4.C67=O.N35 |
O=C(Nc1ccc2c(c1)COC2)C1COc2ccccc2O1 | 1741103 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14ccc2c(c1)COC2.O=C35.N34 |
CC(C)(C)OC(=O)NCC1CCCN(c2ncc(F)cn2)C1 | 1009623 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][=N] | C18CCCN7C1.c17ncc(F)cn1.CC5(C)C.C34=O.O35.N46.C68 |
COc1ccc(C(=O)Nc2nc3[nH]c(C)c(C)c(=O)n3n2)cc1 | 298813 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][N][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16nc2[nH]c(C)c(C)c(=O)n2n1.c15ccc7cc1.C47=O.CO5.N46 |
CNC(=O)c1cnc(-c2ccccc2OC)nc1N | 1710298 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][=C][N] | c15cnc6nc1N.c16ccccc14.C35=O.CN3.O4C |
CCN(C(=O)C(C#N)Cc1c(C)noc1C)c1ccccc1 | 1846959 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C#N)C5.c15c(C)noc1C.c14ccccc1.N234.CC3 |
O=C(Nc1ncccc1OCC1CCCCC1)C1COCCO1 | 1002845 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c15ncccc14.C17CCCCC1.C16COCCO1.O=C26.N25.O34.C37 |
CCN(CC)C(=O)CCNC(=O)c1ccccc1NC(C)=O | 112117 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O] | c19ccccc18.C2(=O)CC7.N256.C39=O.C4(C)=O.CC5.C6C.N37.N48 |
CCCn1cc(C(=O)NCc2nc(C)c(C)s2)c(C)n1 | 1418949 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Branch1][C][C][=N][Ring1][P] | n16cc5c(C)n1.c17nc(C)c(C)s1.CCC6.C35=O.N34.C47 |
Cc1nnc2ccc(C(=O)N3CCN(CC(C)(C)O)CC3)cn12 | 1089767 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1nnc2ccc6cn12.N14CCN5CC1.C5C(C)(C)O.C46=O |
Cc1ccc(OCC(=O)N2CCN(Cc3ccccc3F)CC2)cc1 | 314011 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.N14CCN7CC1.c18ccccc1F.C5C4=O.O56.C78 |
Cc1c(C(=O)N2CCc3ccccc3C2)nc2c(Cl)cccn12 | 1169692 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c5nc2c(Cl)cccn12.N14CCc2ccccc2C1.C45=O |
Cc1cc(C)n(Cc2ccc(C(=O)N(C)CC3CC3)o2)n1 | 1013634 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][O][Ring1][=N][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n7n1.c18ccc6o1.C46=O.N45C.C19CC1.C78.C59 |
CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)C(C)C | 108279 | [C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][=Branch1][C][=O][C][Branch1][C][C][C] | c16cc2cccc(C)c2[nH]c1=O.C3(=O)C(C)C.N345.CC4.C56 |
CCC(NC(=O)c1ccn(C)c(=O)c1)c1nc(-c2ccccc2)c[nH]1 | 890272 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O] | c15ccn(C)c(=O)c1.c16nc7c[nH]1.c17ccccc1.CCC46.C35=O.N34 |
COCCNc1ncnc(Nc2cc(C)ccc2OC)c1N | 537155 | [C][O][C][C][N][C][=N][C][=N][C][Branch1][#C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][S][N] | c16ncnc7c1N.c18cc(C)ccc14.C3C5.CO3.N56.N78.O4C |
CC(CN(C)C(=O)OC(C)(C)C)C(=O)N1CCC(O)C1 | 1281689 | [C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1] | CC(C6)C4=O.N14CCC(O)C1.C5(C)(C)C.N36C.C23=O.O25 |
O=C(Nc1cccnc1)N1CCCCC1c1nc2ccccc2s1 | 737506 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.N14CCCCC16.c15cccnc1.O=C34.N35 |
Cc1ccc(CNC(=O)COc2ccccc2F)cc1 | 106314 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c15ccccc1F.C3(=O)C4.C67.N36.O45 |
Cc1ccc(CN2CCNC(=O)CC2)c(Br)c1 | 1440974 | [C][C][=C][C][=C][Branch1][=C][C][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][Br][=C][Ring1][S] | Cc1ccc4c(Br)c1.N13CCNC(=O)CC1.C34 |
CCCCn1c(SCC(=O)N(C)C2CC2)n[nH]c1=O | 669309 | [C][C][C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][=N][NH1][C][Ring1][=C][=O] | n16c7n[nH]c1=O.CCCC6.C4C3=O.N35C.C15CC1.S47 |
COc1ccc2c(cnn2CCC(=O)NCCc2ccco2)c1 | 541101 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14ccc2c(cnn26)c1.C6CC3=O.c17ccco1.C5C7.CO4.N35 |
O=C(Nc1nc2c(s1)CCc1ccccc1-2)C1CCC1 | 161573 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][Ring1][Ring2] | c14nc2c(s1)CCc1ccccc1-2.C15CCC1.O=C35.N34 |
N#CCOc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1 | 1921742 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][Branch1] | N15CCc2cc(F)ccc2C1.c17cccc9c1.N#CC6.C45=O.O67.C89.N48 |
Cc1ccc(C)c(C(O)CN2CC(C)OC(C(N)=O)C2)c1 | 1746953 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.N13CC4OC(C)C1.C5(O)C3.C4(N)=O |
O=C(CCCNC(=O)Nc1ccccc1)Nc1ccc(Cl)cc1 | 641138 | [O][=C][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.O=C2CCC5.c16ccccc1.C34=O.N35.N46.N27 |
CCNC(=O)NCC#CCOc1ccc2c(c1)OCO2 | 1399607 | [C][C][N][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C8C#CC5.C34=O.CC7.N37.N48.O56 |
CCC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 | 262096 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(F)cc1.CCC3C.C2(=O)C4.N45C.N23 |
O=C(OCC(=O)N1CCc2ccccc2C1)c1cc(=O)[nH]c(=O)[nH]1 | 71290 | [O][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2] | N14CCc2ccccc2C1.c16cc(=O)[nH]c(=O)[nH]1.C5C4=O.O=C36.O35 |
CNC(=O)Cc1ccccc1NC(=O)NCCCC(C)C | 533529 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C] | c17ccccc16.C5CCC(C)C.C2(=O)C7.C34=O.CN2.N36.N45 |
O=C1CC(C(O)c2ccc(Cl)cc2)CN1C1CCCC1 | 801122 | [O][=C][C][C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Ring1][=C][C][C][C][C][C][Ring1][Branch1] | O=C1CC3CN15.c14ccc(Cl)cc1.C15CCCC1.C34O |
O=C(Nc1ccc(F)c(F)c1)C1CC(O)=Nc2nc3ccccc3n21 | 1818831 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][Branch1][C][O][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=C] | O=C4C1CC(O)=Nc2nc3ccccc3n21.c15ccc(F)c(F)c1.N45 |
C#CC(OC(=O)C(C)Oc1cccc(C(C)=O)c1)C1CC1 | 1332407 | [C][#C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c15cccc6c1.C2(=O)C4C.C#CC37.C6(C)=O.C17CC1.O23.O45 |
CC(C)CC(=O)Nc1nnc(SCC(=O)c2ccccc2)s1 | 145587 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | CC(C)CC3=O.c15nnc7s1.c16ccccc1.C4C6=O.N35.S47 |
CNC(=O)c1cccc(NCC(=O)NCC(=O)N2CCCC2)c1C | 723057 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C] | c19cccc8c1C.N15CCCC1.C6C4=O.C7C5=O.C39=O.CN3.N68.N47 |
COc1ccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc2c1 | 453241 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c16ccc2cc7c(=O)oc2c1.N15CCc2ccccc2C1.C57=O.CO6 |
CC(C)COCCNC(=O)N(C)Cc1ccccc1 | 1227261 | [C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.CC(C)C4.C5C6.C23=O.N37C.O45.N26.C78 |
Cn1cc(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)ccc1=O | 1734181 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch1][=O] | c16ccc2c(c1)CCCC2.Cn1cc5ccc1=O.C4(=O)CCC6=O.N45 |
Fc1ccc(-c2cnc3n2CC(CNCc2nccs2)OC3)cc1 | 1501622 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][Branch1][O][C][N][C][C][=N][C][=C][S][Ring1][Branch1][O][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c18cnc2n1CC6OC2.Fc1ccc8cc1.c17nccs1.C46.N45.C57 |
Cc1nn(C(=O)C(C)(C)C)c(C)c1S(=O)(=O)N1CCCCCC1 | 195981 | [C][C][=N][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1nn(C(=O)C(C)(C)C)c(C)c1S2(=O)=O.N12CCCCCC1 |
O=C(NCCN1CCCC1=O)c1[nH]nc2c1CCCC2 | 300573 | [O][=C][Branch1][N][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15[nH]nc2c1CCCC2.N16CCCC1=O.O=C35.C4C6.N34 |
C=CCNS(=O)(=O)c1ccc(NC(=O)c2csc(C)c2)cc1 | 138221 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17csc(C)c1.C=CC4.C37=O.N45.N36 |
CCOc1ccc(CNc2cccc(-n3nnnc3C)c2)cc1 | 1564151 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c17cccc9c1.n19nnnc1C.CC4.O45.C68.N67 |
O=C(NCCN1CCOCC1)c1cccc(Cl)c1Cl | 331698 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.N14CCOCC1.O=C25.C3C4.N23 |
Cc1nc(NC(=O)NCc2scnc2C)ccc1Br | 1550814 | [C][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Ring1][P][Br] | Cc1nc6ccc1Br.c17scnc1C.C34=O.N36.N45.C57 |
NC(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cc1 | 369578 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.c16ccc5nc1.N15CCCC1.NC7=O.C48=O.N46 |
Cc1cc(=O)n2nc(NCCNC(=O)C3CC3)sc2n1 | 880346 | [C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)n2nc7sc2n1.C5C6.C48=O.C18CC1.N57.N46 |
CCC(CC)NC(=O)C(C)N1CCN(CC(=O)N2CCCC2)CC1 | 573562 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | N16CCN7CC1.CCC5CC.C3(=O)C6C.N14CCCC1.C7C4=O.N35 |
CCNc1nn(-c2ccccc2)c2c1C(=O)CC(c1ccco1)C2 | 201225 | [C][C][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | c14nn5c2c1C(=O)CC6C2.c15ccccc1.c16ccco1.CC3.N34 |
CCOC(=O)c1ccoc1Cn1nnc(-c2ccc(F)cc2)n1 | 434353 | [C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c18ccc(F)cc1.c15ccoc17.n16nnc8n1.C35=O.CC4.O34.C67 |
CN=S(=O)(CC1(O)CCCC12C=CCO2)c1ccccc1 | 586857 | [C][N][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN=S(=O)(C3)c1ccccc1.C13(O)CCCC12C=CCO2 |
Cc1cccc2c1C(NC(=O)c1cccc(Cl)c1)CNC2 | 1256534 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][Ring1][S] | Cc1cccc2c1C(N3)CNC2.c14cccc(Cl)c1.C34=O |
COc1ccccc1CC(C)NC(=O)Nc1nncs1 | 629401 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c14ccccc17.c16nncs1.C7C5C.C23=O.CO4.N25.N36 |
Cc1ccsc1CCNC(=O)c1cnc(N2CCCC2)nc1C | 346201 | [C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C] | c16cnc5nc1C.Cc1ccsc17.N15CCCC1.C7C4.C36=O.N34 |
CC(C)(C)C(=O)NCCC(=O)NCC(=O)Nc1cccc(F)c1 | 1664307 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.CC(C)(C)C2=O.C5CC3=O.C6C4=O.N25.N36.N47 |
NC(=O)c1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1F | 1348036 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][F] | c16ccc5cc1F.c17cccc8c1.c18ccoc1.NC6=O.C47=O.N45 |
COc1ccc(CCN2CC(C(=O)N(C)CCO)CCC2=O)cc1 | 1417445 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][=Branch1] | N17CC6CCC1=O.c14ccc8cc1.C8C7.C36=O.N35C.C5CO.CO4 |
CC1CN(C(C)C(=O)Nc2ccc3c(c2)OCCO3)CC(C)O1 | 1623294 | [C][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.CC1CN5CC(C)O1.C5(C)C4=O.N46 |
Cc1ccc2nc(C)c(C(=O)NCCn3cncn3)cc2c1 | 223848 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc(C)c6cc2c1.n17cncn1.C46=O.C5C7.N45 |
COc1cc(C)c(S(=O)(=O)NCc2ccc(C)s2)cc1OC | 1095159 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c13cc(C)c(S6(=O)=O)cc14.c17ccc(C)s1.CO3.N56.C57.O4C |
CC(OCC1CCCO1)C(=O)NC(C)c1cc2ccccc2o1 | 933103 | [C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.CC4C3=O.C17CCCO1.C68C.O45.C57.N36 |
Cc1noc(C)c1CN(C)C(=O)NCc1ccccc1Cl | 578957 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1noc(C)c16.c17ccccc1Cl.N24C.C23=O.C46.N35.C57 |
COCCn1ccc(NC(=O)Nc2cccc(N(C)C)c2C)n1 | 1546174 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | c17cccc8c1C.n19ccc6n1.C5C9.C34=O.N8(C)C.CO5.N36.N47 |
O=C(CCNC(=O)c1cnn2ncccc12)NCc1ccco1 | 1714622 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cnn2ncccc12.O=C3CC5.c18ccco1.C47=O.N45.N36.C68 |
O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cnccn1 | 64902 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring1][S][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17cnc2ccccc2n1.c15cccc7c1.c16cnccn1.O=C46.N45 |
Cc1noc(C)c1C(=O)Nc1ccccc1OCC1CCCCO1 | 783527 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][C][O][Ring1][=Branch1] | Cc1noc(C)c16.c15ccccc14.C17CCCCO1.C26=O.N25.O34.C37 |
COc1ccc(C(=O)OCC2CCCCO2)cc1OC | 795738 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c15ccc7cc16.C18CCCCO1.C37=O.CO5.O34.C48.O6C |
O=C(CCOc1ccccc1)NCc1cccc(Cl)c1 | 273573 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.c14ccccc1.O=C2CC3.O34.N25.C56 |
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(F)nc1 | 1070649 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c17ccccc16.c18ccc(F)nc1.N245.C27=O.C38=O.CC4.C5C.N36 |
Cc1ccc(OCCn2c(CO)nc3ccccc32)cc1C | 52555 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | n16c7nc2ccccc21.Cc1ccc5cc1C.C4C6.O45.C7O |
CC(C)(C)c1ncc(C(=O)NCCS(N)(=O)=O)s1 | 850645 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=C] | c15ncc4s1.C3CS(N)(=O)=O.CC5(C)C.C24=O.N23 |
CCc1ccc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 | 361927 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc2c(c1)OCCO2.c17ccc6cc1.C46=O.N45C.CC7.C58 |
CC(C)(C)NC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 | 573768 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | S5(=O)(=O)c1cccc6c1.CC3(C)C.C2(=O)C4.C6(F)(F)F.N23.N45 |
O=C(NCCCN1CCCCCC1=O)c1ccccn1 | 358374 | [O][=C][Branch1][#C][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | N15CCCCCC1=O.c14ccccn1.C3CC5.O=C24.N23 |
CCOC(=O)CCCC(=O)c1ccc(Cl)cc1F | 581822 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | C2(=O)CCCC4=O.c14ccc(Cl)cc1F.CC3.O23 |
C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C | 101761 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | n15c6nnc1C.c14ccccc1C.C3C2=O.C=CC5.S36.N24 |
CCCn1nccc1NC(=O)N1CCN(c2ccnc(C)n2)CC1 | 1562768 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ccnc(C)n1.n17nccc15.CCC7.C34=O.N35 |
COc1ccccc1-n1ncc(C(=O)c2ccccc2C)c1N | 56564 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N] | c13ccccc16.n16ncc4c1N.c15ccccc1C.C45=O.CO3 |
NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(F)cc2)cc1 | 1522396 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(C#CC4)cc1.c16ccc(F)cc1.C3(=O)C6.NC5=O.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.