SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 | 1954 | [C][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | Cc1nc2nc4cc5n2n1.c14ccccc1.c15ccccc1 |
CCc1nnc(NC(=O)Cc2coc3ccc(Cl)cc23)s1 | 514852 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c17coc2ccc(Cl)cc12.c16nnc5s1.C4(=O)C7.CC6.N45 |
CC(CC(=O)c1ccco1)NC(=O)C1(C#N)CCCC1 | 1736166 | [C][C][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1] | C15(C#N)CCCC1.CC3CC4=O.c14ccco1.C25=O.N23 |
Cc1ccc(OCC(=O)NCCc2csc(C)n2)cc1 | 394946 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c17csc(C)n1.C4C3=O.C6C7.O45.N36 |
CCCNC(=O)c1cc2occc2n1Cc1cccc(F)c1 | 1636034 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cc2occc2n16.c17cccc(F)c1.CCC4.C35=O.N34.C67 |
Cc1csc(-c2ccc(C(=O)N(C)Cc3cnc(C)s3)cc2)n1 | 939439 | [C][C][=C][S][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c18ccc6cc1.Cc1csc8n1.c17cnc(C)s1.C46=O.N45C.C57 |
Cc1ccccc1CNC(=O)CNC1CCCN(c2cccnn2)C1 | 956101 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N] | Cc1ccccc18.C17CCCN6C1.c16cccnn1.C3(=O)C5.C48.N34.N57 |
CC1CCCC(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1C | 1047171 | [C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][C][Ring2][Ring1][Branch1][C] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.CC1CCCC5C1C.C46=O.N45 |
CCC(C)Oc1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1 | 772630 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.C8CC5=O.N15CCCC1.CCC6C.C34=O.O67.N39.N48 |
CCOC(=O)C1(NC(=O)c2ccnc3ccccc23)CCCC1 | 1579616 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][C] | c19ccnc2ccccc12.C178CCCC1.C48=O.C59=O.CC6.O46.N57 |
CCCNC(=O)CCNC(=O)c1cnc2ccc(C)cn12 | 1738462 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17cnc2ccc(C)cn12.C3(=O)CC6.CCC5.C47=O.N35.N46 |
Cc1cc(C)c(NC(=O)CCCc2cccc(N)c2)c(C)c1 | 1838154 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.c15cccc(N)c1.C3(=O)CCC5.N34 |
Cc1c(C(=O)N(C)c2ccccc2)cn2nc[nH]c(=O)c12 | 1174886 | [C][C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][N][=C][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c5cn2nc[nH]c(=O)c12.c14ccccc1.C35=O.N34C |
O=C1c2ccccc2C(Nc2cccc(F)c2)N1Cc1ccco1 | 1772116 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1] | O=C1c2ccccc2C(N3)N14.c13cccc(F)c1.c15ccco1.C45 |
Cc1noc(NC(=O)COc2ccc(Br)cc2F)n1 | 574999 | [C][C][=N][O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][C] | c15ccc(Br)cc1F.Cc1noc6n1.C3(=O)C4.N36.O45 |
CCN1CC(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)CC1=O | 622976 | [C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][=O] | c17cc(Cl)cc(Cl)c1.N16CC5CC1=O.C35=O.N34C.CC6.C47 |
CN(c1cc(F)ccc1F)S(=O)(=O)c1ccccc1C#N | 1708042 | [C][N][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S2(=O)(=O)c1ccccc1C#N.c13cc(F)ccc1F.CN23 |
CCNC(=O)CN(C)C(=O)c1sc(C)nc1C | 1659447 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c16sc(C)nc1C.C2(=O)C5.N35C.C36=O.CC4.N24 |
Cc1noc(-c2ccccc2C(=O)OCC2(CC#N)CC2)n1 | 1486366 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c18ccccc15.Cc1noc8n1.C167CC1.C35=O.C7C#N.O34.C46 |
Cc1ccc(C(=O)NC2CCCN(Cc3ccccc3)C2=O)nc1 | 1389644 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][N][=C][Ring2][Ring1][#Branch1] | C15CCCN7C1=O.Cc1ccc6nc1.c18ccccc1.C46=O.N45.C78 |
CCCn1nccc1NC(=O)c1cc(OC)c(C)c(OC)c1 | 419823 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][O] | c16cc3c(C)c4c1.n17nccc15.CCC7.C26=O.N25.O3C.O4C |
Cc1nc(SCC(O)c2cccc(F)c2)c2ccccc2n1 | 1231333 | [C][C][=N][C][Branch2][Ring1][C][S][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc5c2ccccc2n1.c14cccc(F)c1.C3C4O.S35 |
CCN1CCOC(CCNC(=O)Cc2cn(C)c3ccccc23)C1 | 911678 | [C][C][N][C][C][O][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | c18cn(C)c2ccccc12.N15CCOC7C1.C4(=O)C8.C7C6.CC5.N46 |
C=CCNC(=O)CSc1nnc(N2CCCC2)s1 | 734160 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2] | c17nnc6s1.N16CCCC1.C3(=O)C5.C=CC4.N34.S57 |
COCC(O)CN(C)C(=O)c1cc(N)cc(N)c1 | 1647766 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][N][=C][Ring1][Branch2] | c15cc(N)cc(N)c1.C3C(O)C4.N24C.C25=O.CO3 |
Cc1cnc(NC(=O)CCCCNC(N)=O)s1 | 1629923 | [C][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O][S][Ring1][S] | C2(=O)CCCC4.Cc1cnc5s1.C3(N)=O.N25.N34 |
Cc1cc(C)n(C(=O)COc2cccc(Cl)c2)n1 | 546731 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][P] | Cc1cc(C)n(C(=O)C3)n1.c14cccc(Cl)c1.O34 |
CCC(CCO)CNS(=O)(=O)c1ccccc1F | 1219650 | [C][C][C][Branch1][Ring2][C][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S3(=O)(=O)c1ccccc1F.CCC(C2)CCO.N23 |
CC(COc1ccccc1)C(=O)NCC1CN2CCCCC2CO1 | 1388232 | [C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CC(C4)C3=O.c15ccccc1.O45.N36.C67 |
COc1ccc(C(N)=O)cc1NC(=O)c1cccnc1 | 61067 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc5cc14.c16cccnc1.C5(N)=O.C26=O.CO3.N24 |
Cc1cc(C)cc(NC(=O)CNc2cc(Cl)ccc2C(N)=O)c1 | 1054033 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][=Branch1] | Cc1cc5cc(C)c1.c16cc(Cl)ccc17.C3(=O)C4.C7(N)=O.N35.N46 |
N#Cc1ccc(C(F)(F)F)nc1NCCNC(=O)C1CCCC1 | 1704533 | [N][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | N#Cc1ccc7nc15.C16CCCC1.C7(F)(F)F.C3C4.C26=O.N35.N24 |
CN(CC1CCCCO1)S(=O)(=O)c1ccc(C#N)cc1Cl | 1749849 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl] | S3(=O)(=O)c1ccc(C#N)cc1Cl.C14CCCCO1.CN23.C24 |
CCOC(=O)Cn1c(C(=O)OC)cc2ccccc21 | 1281479 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n17c6cc2ccccc21.C3(=O)C7.C46=O.CC5.O35.O4C |
O=C(CN1CCOCC1)NCCCOC1CCCCC1 | 1117855 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | N15CCOCC1.C14CCCCC1.O=C2C5.C6CC3.N26.O34 |
COCc1ncc(C(=O)Nc2ccc3ccccc3c2)c(N)n1 | 1141800 | [C][O][C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][N][=N][Ring2][Ring1][Ring2] | c16ccc2ccccc2c1.c18ncc7c(N)n1.C47=O.CO5.C58.N46 |
CCc1cc(C#N)c(NC(=O)c2cccc3c2OCO3)s1 | 1224429 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][S][Ring2][Ring1][Ring1] | c16cccc2c1OCO2.c17cc(C#N)c5s1.C46=O.CC7.N45 |
C#CCN(Cc1ccc(F)cc1)C(=O)NCc1nncn1CC | 845804 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C] | c19ccc(F)cc1.c18nncn17.C#CC4.N245.C23=O.C59.N36.C68.C7C |
COc1ccc2[nH]cc(CC(=O)Nc3ccccc3C(N)=O)c2c1 | 1098355 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2[nH]cc8c2c1.c16ccccc17.C8C4=O.C7(N)=O.CO5.N46 |
CN(Cc1ccsc1)C(=O)Nc1ccc(F)c(Cl)c1 | 518837 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c16ccsc1.CN24.C23=O.C46.N35 |
COc1cccc2cc(C(=O)Nc3cc(C)nn3C(C)C)oc12 | 215681 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2cc7oc12.c16cc(C)nn18.C47=O.C8(C)C.CO5.N46 |
CC(c1ccc(F)cc1F)N1CCN(C(=O)C2CC=CC2)CC1 | 1137260 | [C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=N] | c16ccc(F)cc1F.N14CCN3CC1.C15CC=CC1.CC46.C35=O |
C=CCNC(=O)c1nn(C)c2ccc(F)cc2c1=O | 544917 | [C][=C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c15nn(C)c2ccc(F)cc2c1=O.C=CC4.C35=O.N34 |
CNC(=O)c1ccc(NC(=O)CCn2ccc3ccccc32)cc1 | 1602969 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | n18ccc2ccccc21.c17ccc6cc1.C5(=O)CC8.C47=O.CN4.N56 |
COc1ccc(-c2noc(CCn3cc(C)cn3)n2)cc1 | 1272487 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c17noc6n1.n15cc(C)cn1.C6C5.CO4 |
CN(CCCc1ccccc1)C(=O)CC1(O)CCCC1 | 1214193 | [C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | c15ccccc1.C14(O)CCCC1.C3CC5.C2(=O)C4.CN23 |
COc1ccc(C2CCCN2C(=O)Nc2cnccc2C)cc1OC | 1906543 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc8cc16.c17cnccc1C.C18CCCN13.C34=O.CO5.N47.O6C |
Cc1cccc2c1N(C(=O)c1cccc(S(C)(=O)=O)c1)CCC2 | 1868486 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C] | Cc1cccc2c1N3CCC2.c14cccc(S(C)(=O)=O)c1.C34=O |
CCOCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1 | 1828075 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | c1%10ccc(F)cc1.C19%10CCCC1.C6C7.C34=O.CC5.O56.N37.N48.C89 |
CCN1CC(C(=O)Oc2ccc(Cl)cc2Cl)CC1=O | 818274 | [C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O] | c14ccc(Cl)cc1Cl.N16CC5CC1=O.C35=O.CC6.O34 |
CN(Cc1ccccc1)C(=O)C(C#N)Cc1ccc(F)cc1 | 711546 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C2(=O)C(C#N)C5.c15ccc(F)cc1.c14ccccc1.CN23.C34 |
Cc1ccc(NC(=O)N2CCNC(=O)C2)cc1F | 533181 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S][F] | Cc1ccc5cc1F.N14CCNC(=O)C1.C34=O.N35 |
Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 | 35808 | [C][N][C][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1cnc2cc5ccc21.c16ccc(Cl)cc1.C46=O.N45 |
COc1ccc(C(=O)Nc2ccccc2-n2cncn2)cn1 | 377883 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | c14ccc6cn1.c15ccccc17.n17cncn1.C36=O.CO4.N35 |
CCc1nc(NCc2ccc(C)cc2)cc(OC)n1 | 1244536 | [C][C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=N][Ring1][P] | c16nc3cc5n1.c17ccc(C)cc1.CC6.N45.C47.O3C |
COc1ccc2c(c1)CC(C(=O)NCc1ccccc1OC)CO2 | 196580 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][Ring1] | c14ccc2c(c1)CC7CO2.c18ccccc15.C37=O.CO4.N36.C68.O5C |
O=C(c1ccno1)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1 | 1511685 | [O][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][N][C][=Branch2][Ring1][C][=N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Ring1][N][=O][C][Ring2][Ring1][C] | N14CCCn2c(nc7cc2=O)C1.c15ccno1.n16cncn1.O=C45.C67 |
CC(c1ccncc1)N(C)C(=O)NCC(C)N1CCOCC1C | 1017571 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C] | N16CCOCC1C.c17ccncc1.C5C6C.CC47.N24C.C23=O.N35 |
Cc1csc2ncc(C(=O)Nc3nnc(C(C)C)s3)c(=O)n12 | 1930269 | [C][C][=C][S][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1csc2ncc6c(=O)n12.c15nnc7s1.C46=O.C7(C)C.N45 |
Cc1ccc2c(c1)CCCN2CC(=O)N1CCOCC1 | 1849817 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccc2c(c1)CCCN24.N13CCOCC1.C4C3=O |
Cc1cccc(C(C)C)c1NC(=O)CCn1cncn1 | 1892386 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1cccc5c13.C2(=O)CC4.n14cncn1.C5(C)C.N23 |
CCC(=O)c1cccc(NC(=O)NC(C(N)=O)C(C)(C)C)c1 | 1362161 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | C4(C(N)=O)C(C)(C)C.c16cccc5c1.CCC6=O.C23=O.N25.N34 |
CC(c1ccco1)N(C(=O)NCc1ncnn1C)C1CC1 | 1291767 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] | c18ncnn1C.c17ccco1.CC47.N246.C23=O.C16CC1.N35.C58 |
CC(CNC(=O)NC(C)c1nc2ccccc2[nH]1)Oc1ccccc1 | 1047322 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19nc2ccccc2[nH]1.c16ccccc1.CC5C7.C34=O.C89C.N37.N48.O56 |
CN(Cc1cnn(C)c1)C(=O)Nc1cccc(Cl)c1 | 371618 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.c16cnn(C)c1.CN24.C23=O.C46.N35 |
CC(C)c1nnc2ccc(N(C)Cc3ccccc3)nn12 | 424157 | [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2ccc5nn12.c17ccccc1.CC6C.N45C.C47 |
COc1ccc(NC(=O)c2cc3c(s2)CCC(C)C3)cn1 | 167066 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | c17cc2c(s1)CCC(C)C2.c15ccc6cn1.C47=O.CO5.N46 |
O=C(Cn1nnc2ccccc21)Nc1ccc(F)c(Cl)c1 | 148222 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | n15nnc2ccccc21.c14ccc(F)c(Cl)c1.O=C3C5.N34 |
COCCOc1ccc(Br)cc1C(N)=O | 179032 | [C][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c14ccc(Br)cc15.C2C3.C5(N)=O.CO2.O34 |
CC(C)(C)Oc1c(F)cc(NC(=O)c2nccnc2N)cc1F | 1561504 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][Ring1][P][F] | c15c(F)cc6cc1F.c17nccnc1N.CC4(C)C.C37=O.O45.N36 |
O=C(NCCc1ccco1)c1cccc(Br)c1 | 296811 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.c15ccco1.O=C24.C3C5.N23 |
CC(=O)Nc1ccc(S(=O)(=O)N(C)CCc2ccccn2)cc1 | 628224 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.c17ccccn1.CC3=O.N45C.C4C7.N36 |
CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccs3)n[nH]2)CC1 | 863309 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][C][Ring1][S] | N15CCC8CC1.c18nc7n[nH]1.c17cccs1.CC6(C)C.C45=O.O46 |
O=C(CCCc1cn[nH]c1)N1CC=C(c2ccc(F)cc2)CC1 | 1505266 | [O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CC=C(c2ccc(F)cc2)CC1.O=C3CCC4.c14cn[nH]c1 |
Cc1nn2c(=O)cc(CSc3ccc(O)cc3)nc2s1 | 1662135 | [C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1nn2c(=O)cc5nc2s1.c16ccc(O)cc1.C45.S46 |
Cc1noc(C)c1CC(=O)NC1CC(=O)N(Cc2cccc(F)c2)C1 | 273949 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] | Cc1noc(C)c16.C14CC(=O)N5C1.c17cccc(F)c1.C6C3=O.N34.C57 |
CCCNC(=O)C(C)Oc1ccc(C)cc1C(C)O | 466274 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][O] | c14ccc(C)cc16.C2(=O)C3C.CCC5.C6(C)O.N25.O34 |
COc1ccccc1C(C)NC(=O)N1CCCC(c2nc(C)no2)C1 | 804752 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N] | c15ccccc17.N14CCCC8C1.c18nc(C)no1.C67C.C34=O.CO5.N36 |
O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccccc2)CC1 | 1793786 | [O][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15ccc[nH]c1=O.N13CCN4CC1.c16ccccc1.O=C35.C46 |
CC1CCc2nc(CN3CCOC4CCCCC43)sc2C1 | 1418319 | [C][C][C][C][C][N][=C][Branch1][S][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][S][C][=Ring1][S][C][Ring2][Ring1][Ring2] | CC1CCc2nc6sc2C1.N15CCOC2CCCCC21.C56 |
Cc1nccn1-c1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cn1 | 519439 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17ccc5cn1.Cc1nccn17.c16cc8[nH]n1.c18ccccc1.C46=O.N45 |
Cc1cccc(C(C)C)c1NC(=O)COc1ccc2c(c1)OCO2 | 125672 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.Cc1cccc7c16.C3(=O)C4.C7(C)C.N36.O45 |
N#CCc1ccc(NC(=O)NCCCn2cnc3ccccc32)cc1 | 1707637 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | n18cnc2ccccc21.c19ccc7cc1.C6CC8.N#CC9.C45=O.N47.N56 |
CCC(=O)C(C)Sc1nc(COc2ccc(Cl)cc2)n[nH]1 | 1149442 | [C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][=C] | c14ccc(Cl)cc1.CCC(=O)C5C.c17nc6n[nH]1.S57.C36.O34 |
O=C(Cn1cnc2sccc2c1=O)c1cccc2ccccc12 | 1780020 | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | n14cnc2sccc2c1=O.c13cccc2ccccc12.O=C3C4 |
O=C(Nc1cccc(Cn2cccn2)c1)c1ccccc1Cl | 422928 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14cccc7c1.c15ccccc1Cl.n16cccn1.O=C35.N34.C67 |
CC(=O)Nc1ccc(C(=O)NCc2cccc(Br)c2)cc1 | 606346 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc7cc1.c18cccc(Br)c1.CC3=O.C47=O.N36.N45.C58 |
COc1cc(C)ccc1NC(=O)c1cc2ccccc2oc1=O | 763949 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c16cc2ccccc2oc1=O.c14cc(C)ccc15.C36=O.CO4.N35 |
CCCCC(=O)N1CCC(Oc2cccnn2)CC1 | 1523992 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.CCCCC3=O.c14cccnn1.O45 |
CN(C(=O)c1ccccn1)c1ccc(C(N)=O)cc1 | 683713 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13ccc5cc1.c14ccccn1.CN23.C24=O.C5(N)=O |
CCOc1ccc2nc(NC(=O)c3ccc(=O)[nH]c3)sc2c1 | 160219 | [C][C][O][C][=C][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][S][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2nc7sc2c1.c18ccc(=O)[nH]c1.C48=O.CC5.O56.N47 |
Cc1cnc(NC(=O)N2CC(C)OC(c3ccsc3)C2)s1 | 1343870 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][N][S][Ring2][Ring1][Ring2] | N15CC7OC(C)C1.Cc1cnc6s1.c17ccsc1.C45=O.N46 |
CCOc1ncccc1C(=O)N(C1CC1)C(C)C1CC1 | 1056999 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][C][Ring1][Ring1] | c14ncccc17.C27=O.N256.C16CC1.C58C.C18CC1.CC3.O34 |
Cc1cc(COc2ccc(N(C)C(=O)NC(C)C)cc2)on1 | 746197 | [C][C][C][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=C][O][N][=Ring2][Ring1][Branch1] | c16ccc8cc1.Cc1cc9on1.N38C.C34=O.C7(C)C.C59.O56.N47 |
CCCCc1noc(C2CCN(C(=O)c3ccco3)CC2)n1 | 549052 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | C17CCN4CC1.c16noc7n1.c15ccco1.CCCC6.C45=O |
CC(=O)N1CCOC(CNc2nnc(C(C)(C)C)o2)C1 | 1452562 | [C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][Ring2][C][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][Ring1][P] | N13CCOC6C1.c15nnc7o1.C7(C)(C)C.CC3=O.C46.N45 |
CC(NC(N)=O)C(=O)NCCCN(C)c1ccccc1 | 663939 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.CC4C3=O.C5CC6.C2(N)=O.N67C.N24.N35 |
CCN(CC)c1ccc(C(=O)Nc2ccc(=O)n(C)c2)cc1 | 807707 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][P] | c17ccc(=O)n(C)c1.c16ccc8cc1.N456.C38=O.CC4.C5C.N37 |
Cn1nc(-c2ccc3c(c2)OCCO3)cc(C#N)c1=O | 1143719 | [C][N][N][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=O] | Cn1nc4cc(C#N)c1=O.c14ccc2c(c1)OCCO2 |
CC(=O)Nc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1 | 1920170 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | c15ccccc16.N14CCN3CC1.C3(=O)CC(F)(F)F.CC2=O.N25.C46 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.