SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)C(C)CN(C)Cc1sc(N(C)C)nc1C | 1418931 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C] | c16sc5nc1C.C2(=O)C(C)C3.N34C.N5(C)C.CO2.C46 |
COCc1ccccc1C(=O)N=c1[nH]c2ccccc2[nH]1 | 1653075 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | C4(=O)N=c1[nH]c2ccccc2[nH]1.c15ccccc14.CO3.C35 |
CC(C)C(C)NC(=O)NCCc1nccn1Cc1ccccc1 | 636126 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nccn16.c18ccccc1.CC(C)C4C.C23=O.C5C7.N24.N35.C68 |
COCC(=O)N1CCCC(c2nccnc2-n2ccnc2C(C)C)C1 | 1873263 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | N13CCCC7C1.c17nccnc16.n16ccnc15.C4C3=O.C5(C)C.CO4 |
Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)cc1C | 1525224 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c(S4(=O)=O)cc1C.N14Cc2cncnc2C1 |
N#Cc1ccc(CNc2cnn(-c3ccccc3)c2)cc1 | 1432886 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc6cc1.c15cnn7c1.c17ccccc1.C46.N45 |
Cc1ccc(=O)n(CC(=O)Nc2c[nH]cc(Br)c2=O)n1 | 1372717 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][N][=Ring2][Ring1][Ring1] | Cc1ccc(=O)n5n1.c14c[nH]cc(Br)c1=O.C5C3=O.N34 |
CCCNC(=O)CNC(=O)c1ccc(OC)c(OC)c1 | 1602977 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc4c5c1.C2(=O)C7.CCC6.C38=O.N26.N37.O4C.O5C |
Cc1noc(C2CCCN(C(=O)CCC(C)(C)C)C2)n1 | 1180461 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1] | C3(=O)CCC(C)(C)C.C14CCCN3C1.Cc1noc4n1 |
CC(=O)Nc1cc(C(=O)Nc2nc[nH]n2)ccc1F | 662367 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][=C][F] | c16cc7ccc1F.c15nc[nH]n1.CC3=O.C47=O.N36.N45 |
CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1 | 875923 | [C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.n16nc(C)cc17.CCC6.N34C.C35=O.C47 |
COC(=O)c1cccc(NC(=O)CCc2cccc(N)c2)c1 | 325883 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16cccc5c1.c17cccc(N)c1.C4(=O)CC7.C36=O.CO3.N45 |
CCC(OC(=O)c1ccc(O)cc1)C(=O)Nc1cc(C)on1 | 1781925 | [C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16ccc(O)cc1.CCC4C3=O.c15cc(C)on1.C26=O.O24.N35 |
CCOC(=O)C1CCCN(C(=O)Cn2ncccc2=O)C1 | 507050 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][S] | C16CCCN4C1.n17ncccc1=O.C4(=O)C7.C36=O.CC5.O35 |
O=C(CC1CCCC1)NCCNC(=O)c1coc(-c2ccccc2)n1 | 1891254 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c17coc9n1.c19ccccc1.C18CCCC1.O=C3C8.C5C6.C47=O.N35.N46 |
CC(C)CC(=O)NC1CCN(c2nccs2)CC1 | 1526184 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | C15CCN4CC1.CC(C)CC3=O.c14nccs1.N35 |
Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O | 50287 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(nc4n2C)n(C)c1=O.c15ccccc1.C45 |
COc1c(C)cnc(CNC(=O)N(C)Cc2ccccc2)c1C | 726387 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c15c(C)cnc8c1C.c19ccccc1.C34=O.N47C.CO5.C68.N36.C79 |
COc1ccc(F)cc1NC(=O)C1CCCN(S(C)(=O)=O)C1 | 1445422 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | c13ccc(F)cc15.C16CCCN4C1.S4(C)(=O)=O.C26=O.CO3.N25 |
COc1cccc(-n2nc(C(C)=O)c(C#N)c2-c2ccco2)c1 | 40800 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | n15nc4c(C#N)c16.c13cccc5c1.c16ccco1.C4(C)=O.CO3 |
O=C(c1cnc(C2CCCO2)s1)N1CC=C(c2cccs2)CC1 | 1354534 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CC=C(c2cccs2)CC1.c14cnc5s1.C15CCCO1.O=C34 |
CC(C)CCC(C)NC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C | 426558 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C] | c15cc6nc2c1c(=O)[nH]n2C.CC(C)CCC4C.C35=O.C16CC1.N34 |
Cc1ccc(C(C)NC(=O)Cn2ccc(N)n2)cc1 | 719856 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.n15ccc(N)n1.C3(=O)C5.C46C.N34 |
CC(NC(=O)Nc1ccc(CN2CCCC2=O)cc1)c1ccccc1 | 1217726 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc9cc1.N17CCCC1=O.c18ccccc1.CC58.C34=O.N35.N46.C79 |
COc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Cl)c1 | 1683980 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | c17cc2ccccc2oc1=O.c15ccc6c(Cl)c1.C47=O.CO5.N46 |
CC(C)(C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 | 1646943 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.CC(C)(C)C3=O.c16ncccn1.C5CC4=O.N35 |
C=C(C)COC(=O)c1cnn(-c2ccccc2F)c1C | 1539505 | [C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C] | c15cnn6c1C.c16ccccc1F.C=C(C)C4.C35=O.O34 |
COC(=O)C1Cc2ccc(Br)cc2C(=O)O1 | 1596274 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N] | C14Cc2ccc(Br)cc2C(=O)O1.C34=O.CO3 |
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2O)n(C)c1=O | 234893 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14ccccc1O.C5C3=O.N34 |
CCc1ccc(CN(C)C(=O)c2ccncc2)cc1 | 1642255 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.c15ccncc1.N34C.C35=O.CC6.C47 |
Cc1ccc(CCNS(=O)(=O)N2CC(C)OC(C)C2)c(C)c1 | 924447 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | N3S(=O)(=O)N1CC(C)OC(C)C1.Cc1ccc4c(C)c1.C4C3 |
O=C(NCc1ccccc1)C1Oc2ccccc2NC1=O | 1812794 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O] | C15Oc2ccccc2NC1=O.c16ccccc1.O=C35.N34.C46 |
C=CCN(Cc1ccccc1)C(=O)NCc1ccc(OC)nc1 | 607988 | [C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c19ccc4nc1.c18ccccc1.C=CC5.N256.C23=O.C68.N37.C79.O4C |
COc1ccc(C(N)=O)c(OS(=O)(=O)c2ccc(F)cc2)c1 | 344686 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | O4S(=O)(=O)c1ccc(F)cc1.c13ccc5c4c1.C5(N)=O.CO3 |
Cc1nc(C(=O)N(Cc2ccncc2)C2CCCCC2)cs1 | 1506159 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | Cc1nc6cs1.c17ccncc1.C15CCCCC1.C36=O.N345.C47 |
CCOc1ccccc1-c1nc2ccc(O)cc2c(=O)o1 | 169068 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N] | c15nc2ccc(O)cc2c(=O)o1.c14ccccc15.CC3.O34 |
CC1CN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)CO1 | 1880392 | [C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4C(C)CO1.c15c6cccc17.C4C3=O.C6(C)C.C7(C)C.N35 |
COCC(=O)N1CCN(C(=O)NC(C)c2cc(C)sc2C)CC1 | 621683 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | N13CCN4CC1.c18cc(C)sc1C.C6C3=O.C45=O.C78C.CO6.N57 |
CC(=O)NCCC(=O)NCc1c(C)cc(C)cc1C | 608525 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] | c16c(C)cc(C)cc1C.C4CC3=O.CC2=O.N24.N35.C56 |
CCN(CC)C(=O)c1c(C)oc2ncnc(N3CCOCC3)c12 | 280308 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S][Ring1][N] | c18c(C)oc2ncnc7c12.N17CCOCC1.N456.C48=O.CC5.C6C |
CCc1nc(C2CCCN(Cc3csc(COC)n3)C2)no1 | 1021614 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][C][=C][S][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | C19CCCN5C1.c16nc9no1.c17csc8n1.CC6.C57.C48.O4C |
CC(=O)N1CCC2(C=Cc3cc(Cl)c(C)cc3O2)CC1 | 300391 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][N][C][C][Ring1][P] | N14CCC2(C=Cc3cc(Cl)c(C)cc3O2)CC1.CC4=O |
Cc1ccc(C)c(NC(=O)C(C)Sc2nnc(C)n2N)c1 | 118483 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c16nnc(C)n1N.C3(=O)C4C.N35.S46 |
Cc1ccccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1 | 1217938 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] | C15(O)CCN3CC1.Cc1ccccc15.C4(C)(C)C.C23=O.O24 |
Cc1nn(C)c(C)c1C1CCCN1Cc1nnc(-c2ccco2)o1 | 1014145 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | Cc1nn(C)c(C)c15.C15CCCN13.c14nnc6o1.c16ccco1.C34 |
COc1ccc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC | 1788613 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][O][C] | c16c(C#N)c(=O)n(C)c(=O)n1C.c13ccc7cc14.C7C5.CO3.N56.O4C |
COc1ccc(C(C)NC(=O)c2cccc3ncccc23)cc1F | 376969 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][F] | c17cccc2ncccc12.c15ccc8cc1F.C68C.C47=O.CO5.N46 |
Cc1noc(C)c1CC(=O)Nc1ccc2[nH]ncc2c1 | 984919 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.Cc1noc(C)c15.C5C3=O.N34 |
COc1ccc(NC(=O)CSc2nc(SC)ns2)c(C)c1 | 1776413 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][S][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14ccc6c(C)c1.c17nc8ns1.C3(=O)C5.CO4.N36.S57.S8C |
COc1ccccc1OC(=O)C(C)c1ccsc1 | 1890744 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | c13ccccc14.C2(=O)C5C.c15ccsc1.CO3.O24 |
CNC(=O)c1ccc(CNCC2(c3ccc(F)cc3)CC2)cc1 | 1195117 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.c1%10ccc(F)cc1.C18%10CC1.C47=O.CN4.C59.N56.C68 |
CCNC(=O)CCC(=O)N1CCN(Cc2cccc(O)c2)CC1 | 1902771 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C] | C3(=O)CCC4=O.N14CCN6CC1.c17cccc(O)c1.CC5.N35.C67 |
Cc1ncc(CNC(=O)N2CCCC(C)C2)s1 | 1580548 | [C][C][=N][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][S][Ring1][S] | N14CCCC(C)C1.Cc1ncc6s1.C34=O.C56.N35 |
O=C(Nc1ccccc1F)N1CCc2ccccc21 | 138717 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c15ccccc1F.O=C34.N35 |
O=C(Cc1noc2ccccc12)NC1CCc2ccccc21 | 287104 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N3C1CCc2ccccc21.c14noc2ccccc12.O=C3C4 |
CC(C)CNC(=O)N1CCCC(CC(=O)NCc2ccccc2)C1 | 1890971 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | N14CCCC8C1.c19ccccc1.CC(C)C6.C8C5=O.C34=O.N36.N57.C79 |
COc1cc(NC(=O)c2ccno2)c(OC)cc1Cl | 132469 | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Cl] | c14cc6c5cc1Cl.c17ccno1.C37=O.CO4.N36.O5C |
CCn1nnc2cc(C(=O)OCCc3cccnc3)ccc21 | 1701153 | [C][C][N][N][=N][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n17nnc2cc6ccc21.c18cccnc1.C46=O.C5C8.CC7.O45 |
O=C(CNCc1ccccc1)Nc1ccc2c(c1)OCCO2 | 980176 | [O][=C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c17ccccc1.O=C3C4.N45.C57.N36 |
COc1cccc(C(O)Cn2nnc3cc(Cl)c(Cl)cc32)c1 | 1337885 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][N][N][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring2] | n15nnc2cc(Cl)c(Cl)cc21.c14cccc6c1.C6(O)C5.CO4 |
OC(Cc1cccnc1)c1ccccc1C(F)(F)F | 1668438 | [O][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c12ccccc14.c13cccnc1.OC2C3.C4(F)(F)F |
Cc1ccc(OCCc2cc(N)n(CCO)n2)cc1 | 552991 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.c16cc(N)n5n1.C3C6.C5CO.O34 |
COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(SC)cc2)c1C | 220431 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][=C][Ring1][P][C] | c17c(C)[nH]c6c1C.c15ccc8cc1.C37=O.C46=O.CO3.N45.S8C |
CC(NC(=O)Nc1ccccc1)C(=O)NCC(=O)NC1CC1 | 897103 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c18ccccc1.CC6C4=O.C7C5=O.C23=O.C19CC1.N26.N38.N47.N59 |
CNC(=O)Cc1noc(CCc2ccc(O)c(Cl)c2)n1 | 1545772 | [C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][#C] | c16ccc(O)c(Cl)c1.c14noc5n1.C3(=O)C4.C5C6.CN3 |
COc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2 | 29548 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring2][Ring1][C] | c13cc2c(cc14)C(c1ccc(C)cc1)NC(=O)C2.CO3.O4C |
CCC1CCCCN1C(=O)CSc1nc(C)cc(C)c1C#N | 190190 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N] | c15nc(C)cc(C)c1C#N.C14CCCCN12.C2(=O)C3.CC4.S35 |
Cc1c(C(=O)NC(C)C)c(-c2ccccc2)nn1-c1ccccc1 | 15495 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c5c7nn16.c17ccccc1.c16ccccc1.C35=O.C4(C)C.N34 |
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(C)cc2)cc1 | 1763291 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc(C)cc1.Cc1ccc6cc1.C3(=O)C4C.N36.N45 |
Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12 | 170 | [C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][S][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][=Ring1][=N] | Cc1cc(O)c(C)c2sc5nc12.c16cccnc1.N45.C46 |
CN(CC(=O)c1cc(Cl)ccc1Cl)Cc1cscn1 | 717542 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][=C][S][C][=N][Ring1][Branch1] | c14cc(Cl)ccc1Cl.c15cscn1.C2C4=O.CN23.C35 |
CCCOc1ncccc1CNc1ncc(C(N)=O)cc1Cl | 985542 | [C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl] | c15ncc6cc1Cl.c13ncccc17.CCC2.C6(N)=O.O23.C47.N45 |
COCc1ccccc1NC(=O)C(C)c1ccsc1 | 1715540 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1] | c15ccccc14.C2(=O)C6C.c16ccsc1.CO3.C35.N24 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC(O)C1 | 1812651 | [C][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][Branch1][C][O][C][Ring1][#Branch1] | c14ccc(Cl)cc1Cl.N12CCCC(O)C1.CC3C2=O.O34 |
CCN(Cc1ccccc1NC(=O)NCc1cccc(O)c1)C(C)=O | 772898 | [C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][C][=O] | c19ccccc18.c1%10cccc(O)c1.N456.C23=O.C4(C)=O.CC5.C69.N28.N37.C7%10 |
O=c1[nH]nc(CN2CCN(CCOc3ccccc3Cl)CC2)[nH]1 | 1434292 | [O][=C][NH1][N][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][NH1][Ring2][Ring1][=Branch1] | N16CCN7CC1.c15ccccc1Cl.O=c1[nH]nc8[nH]1.C7C4.C68.O45 |
Cc1nc2ccc(S(=O)(=O)N3CCC(O)(CO)CC3)cc2s1 | 915021 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nc2ccc(S4(=O)=O)cc2s1.N14CCC5(O)CC1.C5O |
CC(C)=CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 | 599859 | [C][C][Branch1][C][C][=C][C][N][C][=Branch1][C][=O][N][=C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | n14c(=O)nc2n1C(=O)N5C2.c15ccccc1.CC=3C.C=3C4 |
O=C(Cc1cc(-c2ccccc2)no1)NCc1ccc(F)cc1 | 1642726 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15cc7no1.c17ccccc1.O=C3C5.N34.C46 |
Cc1cc(C(=O)NCCn2ccc(-c3ccncc3)n2)c(C)o1 | 1488841 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc6c(C)o1.n17ccc8n1.c18ccncc1.C46=O.C5C7.N45 |
Cc1cc2nc(CSc3ccccc3C)cc(=O)n2o1 | 463229 | [C][C][=C][C][=N][C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][Ring1][S][O][Ring2][Ring1][Ring1] | Cc1cc2nc5cc(=O)n2o1.c16ccccc1C.C45.S46 |
CCc1c(C)nc2n(c1=O)CC(C(=O)NCCC(C)C)CS2 | 1740051 | [C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][S][Ring1][S] | c16c(C)nc2n(c1=O)CC5CS2.C4CC(C)C.C35=O.CC6.N34 |
CC(C)C(O)CC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1420587 | [C][C][Branch1][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CC=C(c2ccccc2Cl)CC1.CC(C)C(O)CC3=O |
CCN(CC1CC1)C(=O)CNC(=O)c1ccc(OC)cc1 | 957067 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18ccc4cc1.C2(=O)C7.N256.C19CC1.C38=O.CC5.C69.N37.O4C |
O=C(COc1ccc(Oc2ccccn2)cc1)NCC1CC1 | 412706 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][C][C][Ring1][Ring1] | c16ccc7cc1.c15ccccn1.O=C3C4.C19CC1.O46.O57.N38.C89 |
COC(=O)Cc1ccccc1-c1nn2c(CC(=O)OC)nnc2s1 | 549723 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=N][N][=C][Ring1][#Branch2][S][Ring1][=N] | c17nn2c5nnc2s1.c16ccccc17.C3(=O)C6.C5C4=O.CO3.O4C |
CCn1c(C(N)c2cc(OC)cc(OC)c2)nc2ccccc21 | 1675092 | [C][C][N][C][Branch2][Ring1][Branch1][C][Branch1][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c6nc2ccccc21.c17cc3cc4c1.C67N.CC5.O3C.O4C |
CC(CNC(=O)c1cccc(F)c1)CN1CCOCC1 | 1822825 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc(F)c1.N14CCOCC1.CC(C3)C4.C25=O.N23 |
CC1CCN(C(=O)C2CCN(C(=O)c3ccccc3F)CC2)CC1 | 191459 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | CC1CCN4CC1.C16CCN5CC1.c17ccccc1F.C46=O.C57=O |
CCCOc1ccc2c(c1OC)C(c1ccc[nH]1)NCC2 | 1527526 | [C][C][C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][Ring1][=C] | c14ccc2c(c15)C(c1ccc[nH]1)NCC2.CCC3.O34.O5C |
Cc1c(C(NC(=O)C(C)NC(N)=O)C(C)C)oc2ccccc12 | 951758 | [C][C][=C][Branch2][Ring1][Branch2][C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1c7oc2ccccc12.C57C(C)C.C3(=O)C6C.C4(N)=O.N35.N46 |
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1 | 1832130 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | N16CCc2sccc2C1.N14CCN7CC1.CC4=O.C7C8.C56=O.N58 |
CCCc1ccc(C(=O)N2CCCC(S(=O)(=O)NC)C2)cc1 | 949384 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring1] | N13CCCC(S4(=O)=O)C1.c16ccc5cc1.CCC6.C35=O.N4C |
COCc1ccc(C(=O)NCC(C)N(C)c2ccccc2)o1 | 1560561 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c19ccc8o1.c17ccccc1.C5C6C.C38=O.N67C.CO4.C49.N35 |
Cc1c(C(=O)N(CC(N)=O)C(C)C)oc2c(C)cccc12 | 861091 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c6oc2c(C)cccc12.C4C(N)=O.C36=O.N345.C5(C)C |
Cc1cccc(C2CCCN2C(=O)Nc2ccnn2C(C)C)c1 | 1228663 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.C17CCCN13.c15ccnn16.C34=O.C6(C)C.N45 |
Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)o2)no1 | 480270 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | c17ccc(Cl)cc1Cl.Cc1cc6no1.c15nnc7o1.C46=O.N45 |
Cn1ccc(NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)n1 | 1700786 | [C][N][C][=C][C][Branch2][Ring1][S][N][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][S][=O][=N][Ring2][Ring1][#Branch1] | C16CCN7C1=O.c17cccc4c1.Cn1ccc5n1.O4C(F)(F)F.N56 |
CCc1ncc(C(=O)NCCNc2cccc(F)c2C#N)s1 | 866786 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][S][Ring2][Ring1][Ring2] | c16cccc(F)c1C#N.c18ncc7s1.C37=O.C4C5.CC8.N34.N56 |
CCCS(=O)(=O)NC1CNc2ccccc2C1 | 304921 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14CNc2ccccc2C1.CCCS3(=O)=O.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.