SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC(=O)c1cccnc1Sc1ccc(F)cc1 | 1810582 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccnc15.c16ccc(F)cc1.C24=O.CC3.O23.S56 |
CCNc1cnc(C(C)C)nc1C(=O)NCCOC | 722404 | [C][C][N][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C] | c16cnc8nc17.C8(C)C.C27=O.C5C3.CC4.N46.N25.O3C |
COc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1NC(C)=O | 292378 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][S][N][C][Branch1][C][C][=O] | c14ccc(S5(=O)=O)cc17.c16ccn(C)n1.C3(C)=O.CO4.N56.N37 |
O=C(c1cccnc1)N1CCCC1c1ccc2c(c1)OCCCO2 | 408098 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c14cccnc1.N13CCCC15.O=C34 |
C#CCNC(=O)c1ccc(CSc2ncn[nH]2)cc1 | 613607 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N] | c16ccc7cc1.c18ncn[nH]1.C#CC4.C36=O.N34.C57.S58 |
CC(NS(N)(=O)=O)c1cccc(C(F)(F)F)c1 | 1062048 | [C][C][Branch1][#Branch2][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c13cccc4c1.N2S(N)(=O)=O.C4(F)(F)F.CC23 |
CN(C(=O)c1ccc(-c2cccnc2)nc1N)C1CCCCC1 | 1138802 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc6nc1N.c16cccnc1.C14CCCCC1.CN34.C35=O |
CC1CC1C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 | 238235 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N] | c14ccc(F)c5c1.CC1CC16.S3(C)(=O)=O.C26=O.N24.N35 |
COc1ccc(C(=O)N(CCO)C(C)(C)CO)cc1OC | 557475 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][P][O][C] | c13ccc7cc14.C6(C)(C)CO.C27=O.N256.C5CO.CO3.O4C |
COc1ccc(C(=O)NCC2(O)CCOCC2)cc1 | 1148135 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc6cc1.C17(O)CCOCC1.C36=O.CO4.N35.C57 |
CC1Oc2cc(N)ccc2N(Cc2cccc(Cl)c2)C1=O | 1608348 | [C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | CC1Oc2cc(N)ccc2N(C3)C1=O.c13cccc(Cl)c1 |
O=C(CCC(=O)c1ccc(F)c(F)c1)NCCc1cccc(O)c1 | 1309710 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14ccc(F)c(F)c1.O=C2CCC4=O.c15cccc(O)c1.C3C5.N23 |
CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1Cl | 1603440 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Cl] | c19ccc2c(c1)OCO2.c16ccc8cc1Cl.C48=O.CC5.O56.N47.C79 |
COC(=O)Cn1cc(C)c(=O)c2cc(OC)ccc21 | 1011050 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][=C] | n15cc(C)c(=O)c2cc4ccc21.C3(=O)C5.CO3.O4C |
CCOCCC(=O)Nc1ccccc1S(C)(=O)=O | 1126330 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1S(C)(=O)=O.C4CC2=O.CC3.O34.N25 |
CN(C)C(=O)CNC(=O)NCCC(=O)NC1CCCC1 | 1667798 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | C7CC5=O.C18CCCC1.C2(=O)C6.CN2C.C34=O.N36.N47.N58 |
CCC(CO)Nc1nc(C(F)(F)F)nc2ccccc12 | 43401 | [C][C][C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c14nc5nc2ccccc12.CCC3CO.C5(F)(F)F.N34 |
Cc1nn(CC(=O)NCc2ccccc2F)c(C)c1Br | 892050 | [C][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring2][Ring1][C][Br] | Cc1nn5c(C)c1Br.c16ccccc1F.C5C3=O.N34.C46 |
CC(C)(CO)n1c(-c2ccccc2N)nc2ccc(F)cc21 | 1105145 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][P] | n13c4nc2ccc(F)cc21.c14ccccc1N.CC3(C)CO |
CC(C)CC(C(=O)Nc1cnn(C)c1)N1CCCCC1=O | 1295444 | [C][C][Branch1][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O] | CC(C)CC4C2=O.N14CCCCC1=O.c13cnn(C)c1.N23 |
CCC(C)NC(=O)CCCC(=O)c1ccc(C)cc1 | 705219 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)CCCC4=O.c14ccc(C)cc1.CCC3C.N23 |
CCc1nc(C2CCCN2C(=O)c2snnc2CC)no1 | 1872776 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][=N][O][Ring2][Ring1][Ring1] | c15nc7no1.C17CCCN13.c14snnc16.C34=O.CC5.C6C |
CCCS(=O)(=O)N(C)Cc1ccc(C(N)=O)cc1 | 666631 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc4cc1.CCCS3(=O)=O.N23C.C4(N)=O.C25 |
CC1CN(C(=O)c2coc(-c3ccccc3)n2)C(C)CO1 | 1179105 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | CC1CN4C(C)CO1.c15coc6n1.c16ccccc1.C45=O |
CCNc1ncc(C(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)cn1 | 880937 | [C][C][N][C][=N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c16ncc7cn1.c18cc9n[nH]1.C9(C)(C)C.C37=O.N35C.CC4.N46.C58 |
Cc1[nH]ncc1CCCNC(=O)Cc1ccc2c(c1)OCCO2 | 806244 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1[nH]ncc15.C5CC4.C3(=O)C6.N34 |
CCC1(CC)CC1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O | 1423265 | [C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O] | N13CCC2(CC1)Nc1ccccc1NC2=O.C156CC14.C34=O.CC5.C6C |
CCc1onc(C)c1NC(=O)Cn1c(=O)n(C)c2ccccc21 | 1326757 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)n(C)c2ccccc21.c16onc(C)c14.C3(=O)C5.CC6.N34 |
COc1cc(C(=O)NCCc2nnc3ccccn23)ccc1C | 263774 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][C] | c18nnc2ccccn12.c15cc7ccc1C.C47=O.C6C8.CO5.N46 |
Cc1ccc(C(=O)NC2CCN(c3ncc(C#N)cc3Cl)CC2)o1 | 936980 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][C][Ring1][#C][O][Ring2][Ring1][#Branch1] | c15ncc(C#N)cc1Cl.C16CCN5CC1.Cc1ccc7o1.C47=O.N46 |
CSc1cccc(NCc2cccc3c2OCO3)c1 | 1636841 | [C][S][C][=C][C][=C][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=C][Ring1][P] | c16cccc2c1OCO2.c17cccc5c1.CS7.N45.C46 |
COc1cc(CNC(=O)c2cc(F)ccc2F)ccn1 | 376675 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][=N][Ring2][Ring1][C] | c16cc(F)ccc1F.c14cc7ccn1.C36=O.CO4.C57.N35 |
O=C(NCc1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12 | 1067250 | [O][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.c16cccc2ccccc12.O=C35.N34.C46 |
CCCn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | 330138 | [C][C][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.N13CCOCC1.CCC4.C35 |
CC(NC(=O)NCc1cnn(C)c1)c1ccc(-c2cccnc2)cc1 | 1260117 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc9cc1.c18cnn(C)c1.c19cccnc1.CC57.C34=O.N35.N46.C68 |
CC1CCCN(S(=O)(=O)c2c(F)cccc2F)C1 | 790864 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][P] | S3(=O)(=O)c1c(F)cccc1F.CC1CCCN3C1 |
CCCCc1nnc(NC(=O)CC2C=CCC2)s1 | 1213987 | [C][C][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][S][Ring1][=C] | c15nnc4s1.C16C=CCC1.CCCC5.C3(=O)C6.N34 |
CCN(CCCO)S(=O)(=O)c1ccccc1C | 1123588 | [C][C][N][Branch1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | S4(=O)(=O)c1ccccc1C.C3CCO.N234.CC2 |
COCCOC(=O)CN1CCCOc2ccc(N)cc21 | 1136632 | [C][O][C][C][O][C][=Branch1][C][=O][C][N][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][N] | N16CCCOc2ccc(N)cc21.C3(=O)C6.C4C5.CO4.O35 |
CN(CCc1cnccn1)C(=O)c1ccc(NC(=O)C2CC2)s1 | 1468251 | [C][N][Branch1][O][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O] | c19cnccn1.c17ccc6s1.CN35.C5C9.C37=O.C48=O.C18CC1.N46 |
COCCN1CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1=O | 1433357 | [C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][=O] | N16CCN3CC1=O.c15ccccc17.c17nc(C)no1.C4C6.C35=O.CO4 |
O=C(NCc1ccc(N2CCCCC2=O)cc1)Nc1nccs1 | 741799 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][N][C][=N][C][=C][S][Ring1][Branch1] | c17ccc8cc1.N18CCCCC1=O.c16nccs1.O=C34.N35.C57.N46 |
CC1CSc2ccccc2N1C(=O)c1cnc(C2CCCO2)s1 | 1356095 | [C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | CC1CSc2ccccc2N13.c14cnc5s1.C15CCCO1.C34=O |
CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1 | 23540 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S] | c14ccc(S(=O)(=O)n2nc(C)cc2C)cc1.CC3.O34 |
Cc1nccn1Cc1cccc(Br)c1 | 551885 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.Cc1nccn12.C23 |
O=C(Cn1c(C2CCCCC2)nc2ccccc21)NCC(F)F | 1386465 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][Branch1][C][F][F] | n15c6nc2ccccc21.C16CCCCC1.O=C3C5.C4C(F)F.N34 |
COC(=O)Cc1csc(NC(=O)C2CCCN2C(=O)C(C)C)n1 | 934655 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | c18csc6n1.C17CCCN15.C5(=O)C(C)C.C3(=O)C8.C47=O.CO3.N46 |
NC(=O)CCN(C(=O)c1cc2ccccc2[nH]1)c1ccccc1 | 1186496 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc2ccccc2[nH]1.c15ccccc1.NC(=O)CC4.N345.C36=O |
CC(c1cccnc1)N(C)C(=O)Cc1cccc(OCC#N)c1 | 1347669 | [C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c17cccc4c1.c16cccnc1.C2(=O)C7.CC56.N25C.C3C#N.O34 |
CC(Cn1ccnc1)C(=O)N1CCN(c2ccccc2)CC1 | 180289 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.CC(C5)C3=O.c14ccccc1.n15ccnc1 |
CCOc1ccccc1CNS(=O)(=O)c1cnc(N)nc1 | 176606 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | S5(=O)(=O)c1cnc(N)nc1.c13ccccc16.CC2.O23.C46.N45 |
Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)nn1 | 505117 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=N][Ring1][S] | c14ccc(F)c(Cl)c1.Cn1cc5nn1.C35=O.N34 |
COc1ccc(NC(=O)Cc2c(C)nc3ccccc3c2C)cn1 | 294613 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][C][C][=N][Ring2][Ring1][=Branch1] | c17c(C)nc2ccccc2c1C.c15ccc6cn1.C4(=O)C7.CO5.N46 |
N#Cc1cccc(NC(=O)CC(C#N)c2ccccc2F)c1 | 789217 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2] | N#Cc1cccc4c1.C3(=O)CC5C#N.c15ccccc1F.N34 |
CCn1c(CCNC(=O)c2cc(C)cc(C)c2)nc2cccnc21 | 1086011 | [C][C][N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c7nc2cccnc21.c15cc(C)cc(C)c1.C7C4.C35=O.CC6.N34 |
CCCn1ncc(S(=O)(=O)NC2CCCCCC2)c1N | 1245595 | [C][C][C][N][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][N] | n15ncc(S3(=O)=O)c1N.C14CCCCCC1.CCC5.N34 |
Cc1ccc(F)cc1NC(=O)c1cn(C)nc1-c1cccs1 | 1425798 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cc1ccc(F)cc13.c14cn(C)nc15.c15cccs1.C24=O.N23 |
CCC1(CC)C(NC(=O)Cc2cc(C)[nH]n2)CC1OC | 1461586 | [C][C][C][Branch1][Ring1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][C][Ring1][S][O][C] | C178C4CC15.c16cc(C)[nH]n1.C3(=O)C6.CC7.C8C.N35.O4C |
O=C(CSc1ccncc1)Nc1ccc2oc(=O)[nH]c2c1 | 408230 | [O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2oc(=O)[nH]c2c1.c16ccncc1.O=C3C4.S46.N35 |
CCc1csc(C2CCCN(Cc3cnnn3C)C2)n1 | 1436503 | [C][C][C][=C][S][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][C][=C][N][=N][N][Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | C17CCCN4C1.c15csc7n1.c16cnnn1C.CC5.C46 |
COC(=O)C(NS(=O)(=O)c1ccc(F)cc1Cl)C(C)O | 1477375 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][O] | S4(=O)(=O)c1ccc(F)cc1Cl.C2(=O)C3C(C)O.CO2.N34 |
Cc1cc(N)ccc1S(=O)(=O)N(C)C(C)C1CC1 | 1814965 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1cc(N)ccc1S3(=O)=O.N23C.C24C.C14CC1 |
O=C(Nc1nnc(C2CCCO2)s1)C1CCCCC1 | 476452 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c14nnc6s1.C15CCCCC1.C16CCCO1.O=C35.N34 |
O=C1CCc2ccc(NCc3c[nH]nc3-c3ccccc3)cc2N1 | 1480556 | [O][=C][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CCc2ccc5cc2N1.c16c[nH]nc17.c17ccccc1.N45.C46 |
Cc1nnsc1S(=O)(=O)c1ccc(F)cc1 | 67678 | [C][C][N][=N][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nnsc1S(=O)(=O)c1ccc(F)cc1 |
COc1ccc(-c2csc(CC#N)n2)cc1C(C)C | 1867613 | [C][O][C][=C][C][=C][Branch1][=N][C][=C][S][C][Branch1][Ring2][C][C][#N][=N][Ring1][Branch2][C][=C][Ring1][=C][C][Branch1][C][C][C] | c13ccc6cc15.c16csc4n1.C4C#N.C5(C)C.CO3 |
O=C(Nc1ccc(N2CCOCC2)nc1)c1cnc2ccccc2n1 | 345832 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16cnc2ccccc2n1.c15ccc4nc1.N14CCOCC1.O=C36.N35 |
CCOc1ccc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1 | 776736 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c19nc2ccccc2[nH]1.c17ccc8cc1.N15CC9C1.C58=O.CC6.O67 |
CCN(CC(C)C#N)C(=O)c1ccc(OC)cc1F | 1572009 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F] | c16ccc3cc1F.C5C(C)C#N.N245.C26=O.CC4.O3C |
CC(=O)N1CCc2ccc(-c3nc4ccc(Cl)cn4c3C#N)cc21 | 312753 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | c16nc2ccc(Cl)cn2c1C#N.N15CCc2ccc6cc21.CC5=O |
CCCc1nnc(NC(=O)CSc2nc(C)n[nH]2)s1 | 653539 | [C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][S][Ring1][S] | c16nnc5s1.c17nc(C)n[nH]1.C3(=O)C4.CCC6.N35.S47 |
CCCC1CC1NC(=O)Nc1nccn(C)c1=O | 1562433 | [C][C][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c14nccn(C)c1=O.C16CC15.CCC6.C23=O.N25.N34 |
COCC(=O)Nc1ccccc1Oc1cccc(C)c1 | 238523 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16ccccc14.c15cccc(C)c1.C3C2=O.CO3.N26.O45 |
CCNC(=O)CN(CC)C(=O)NCCc1ccc(F)cc1 | 739956 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19ccc(F)cc1.C2(=O)C6.N367.C34=O.C8C9.CC5.N25.C7C.N48 |
Nc1ccc(C(=O)OCCc2ccccc2)c(O)c1 | 547114 | [N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][C] | Nc1ccc5c(O)c1.c16ccccc1.C35=O.C4C6.O34 |
COC(=O)Nc1ccc(OCc2csc(-c3cnn(C)c3)n2)cc1 | 889161 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19csc%10n1.c1%10cnn(C)c1.C45=O.CO4.N58.O67.C69 |
Nc1ccc2c(c1)N(C(=O)c1cccc(Cl)c1)CCC2 | 1797049 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][S] | Nc1ccc2c(c1)N3CCC2.c14cccc(Cl)c1.C34=O |
Cc1csc2nc(CN3CCc4ccccc43)cc(=O)n12 | 287149 | [C][C][=C][S][C][=N][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][Ring1][P] | Cc1csc2nc6cc(=O)n12.N15CCc2ccccc21.C56 |
NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CCO1 | 922545 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | c16c[nH]c2cc(Cl)ccc12.C15CN4CCO1.C4(=O)C6.NC5=O |
O=C(NC1CCCC1)N1CCC(Oc2cc(N3CCCC3)ncn2)C1 | 874416 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][Ring1][P] | c16cc8ncn1.N15CCC7C1.C19CCCC1.N18CCCC1.O=C45.N49.O67 |
Cc1ncsc1COC(=O)c1ccc(S(C)(=O)=O)cc1 | 1197667 | [C][C][N][=C][S][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.Cc1ncsc15.C24=O.C35.O23 |
CCCNC(=O)CNC(=O)N(C)CCc1ccc(F)cc1 | 772640 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.C2(=O)C6.CCC5.C34=O.N47C.C7C8.N25.N36 |
CC(NC(=O)C1COc2ccc(F)cc2C1)c1nc2ccccc2[nH]1 | 1380161 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | C15COc2ccc(F)cc2C1.c16nc2ccccc2[nH]1.CC46.C35=O.N34 |
C=CCOC(=O)c1cc(OC)c(OC)cc1OC | 818637 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C] | c17cc4c5cc16.C=CC3.C27=O.O23.O4C.O5C.O6C |
CCCC(=O)NCC(=O)Nc1ccc(-n2ccnc2)c(F)c1 | 1236714 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c16ccc7c(F)c1.CCCC3=O.n17ccnc1.C5C4=O.N35.N46 |
Cc1cccc2c1CCN2C(=O)c1ccn(C)c(=O)c1 | 1662093 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | Cc1cccc2c1CCN23.c14ccn(C)c(=O)c1.C34=O |
CCc1onc(C)c1NC(=O)C1(CCOC)CCC1 | 1326438 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][C][C][C][Ring1][Branch2] | c16onc(C)c14.C157CCC1.C25=O.C7C3.CC6.N24.O3C |
Cc1cccc(NC(=O)c2cccc(Cl)c2Cl)n1 | 122726 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring1][P] | c15cccc(Cl)c1Cl.Cc1cccc4n1.C35=O.N34 |
O=C(OC1CCCc2ccccc21)c1ccc(-n2cncn2)cc1 | 1042023 | [O][=C][Branch1][S][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | O3C1CCCc2ccccc21.c14ccc5cc1.n15cncn1.O=C34 |
Cc1cc(F)ccc1CCNC(=O)CSc1nncn1C(C)C | 1904274 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | Cc1cc(F)ccc16.c17nncn15.C2(=O)C4.C6C3.C5(C)C.N23.S47 |
CCOc1ccc(C(C)O)cc1CN1CCOCC1 | 721539 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2][C][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc5cc16.N14CCOCC1.C5(C)O.CC2.O23.C46 |
Cc1cc(F)cc2c(=O)c(C(=O)N3CC(O)C3)c[nH]c12 | 1732664 | [C][C][=C][C][Branch1][C][F][=C][C][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][Ring1][=Ring1][=C] | Cc1cc(F)cc2c(=O)c5c[nH]c12.N14CC(O)C1.C45=O |
Cc1nnsc1C(=O)Nc1ccnn1Cc1ccccc1 | 256497 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnsc14.c13ccnn15.c16ccccc1.C24=O.N23.C56 |
C=CCc1cc(C(=O)NCC(N)=O)cc(OC)c1OC | 1046639 | [C][=C][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c17cc6cc3c14.C5C(N)=O.C=CC7.C26=O.N25.O3C.O4C |
COc1ccc(C)cc1CCNCc1c[nH]nc1C | 1551640 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C] | c12ccc(C)cc15.c16c[nH]nc1C.C5C3.CO2.N34.C46 |
CCc1cc(NCc2cc(OC)cc(OC)c2)n2ncnc2n1 | 358655 | [C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | c17cc6n2ncnc2n1.c18cc3cc4c1.CC7.N56.C58.O3C.O4C |
CC(NS(C)(=O)=O)C(=O)Nc1cc(Cl)c(N)c(Cl)c1 | 637232 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c15cc(Cl)c(N)c(Cl)c1.CC3C2=O.S4(C)(=O)=O.N34.N25 |
CC(=O)N1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 | 189500 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][C][Ring1][S] | S4(=O)(=O)c1c(C)n[nH]c1C.N13CCN4CC1.CC3=O |
COc1ncccc1NC(=O)c1c(O)cc(F)cc1F | 691724 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c15c(O)cc(F)cc1F.c13ncccc14.C25=O.CO3.N24 |
CCOCCS(=O)(=O)c1nnc(-c2cccs2)n1C1CC1 | 1022989 | [C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1] | C4CS(=O)(=O)c1nnc6n15.c16cccs1.C15CC1.CC3.O34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.