SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)Nc2nnc(Cc3ccccc3)o2)cc1 | 183149 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c16nnc8o1.c19ccccc1.C47=O.CO5.N46.C89 |
COc1ccc(N(C)C(=O)c2ncoc2-c2cccs2)cn1 | 993019 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | c14ccc5cn1.c16ncoc17.c17cccs1.N35C.C36=O.CO4 |
CCOc1ccc(Cl)cc1NCc1c(C)n[nH]c1C | 494042 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | c13ccc(Cl)cc15.c16c(C)n[nH]c1C.CC2.O23.N45.C46 |
Cc1nc(C(C)C)sc1C(=O)N1CCC(C)CC1 | 601435 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1nc4sc13.N12CCC(C)CC1.C4(C)C.C23=O |
Cc1csc(=O)n1CCCC(=O)NCc1ccc2c(c1)OCO2 | 182449 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1csc(=O)n15.C5CCC3=O.N34.C46 |
CNC(=O)c1ccc(NC(=O)NCc2ccncc2)cc1 | 586174 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c18ccc7cc1.c19ccncc1.C38=O.C45=O.CN3.N47.N56.C69 |
CC(c1ccncc1)N(C)S(=O)(=O)c1cccc(Cl)c1 | 1661321 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Cl)c1.c14ccncc1.CC24.N23C |
CCCn1c(C)nnc1SCc1cc(=O)oc2cc(OC)ccc12 | 1344722 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][Ring1][Branch2] | c16cc(=O)oc2cc3ccc12.n15c7nnc1C.CCC5.S47.C46.O3C |
COc1cccc(OCc2nc(C(=O)N3CCC(C)CC3)co2)c1 | 1786854 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][O][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c16cccc7c1.N14CCC(C)CC1.c19nc8co1.C48=O.CO6.O57.C59 |
CCN(C)C(=O)c1cccc(OCCOc2ccccc2)c1 | 1883960 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | c19cccc6c1.c17ccccc1.N38C.C39=O.C4C5.CC8.O46.O57 |
CCOc1ccccc1N(C)C(=O)c1cc(C#N)cn1C | 1464549 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C] | c16cc(C#N)cn1C.c14ccccc15.N25C.C26=O.CC3.O34 |
O=S(=O)(c1cc(F)ccc1F)N1CCc2sccc2C1 | 349521 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | O=S3(=O)c1cc(F)ccc1F.N13CCc2sccc2C1 |
N#CCOc1cccc(CC(=O)N2CCCC(N3CCCC3=O)C2)c1 | 1356320 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc7c1.N14CCCC8C1.N18CCCC1=O.C7C4=O.N#CC5.O56 |
CCC(CO)N(Cc1ccco1)C(=O)c1cnn2ccn(C)c12 | 878740 | [C][C][C][Branch1][Ring1][C][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][N][Branch1][C][C][C][=Ring1][=Branch2][Ring1][=Branch1] | c16cnn2ccn(C)c12.CCC4CO.c17ccco1.N345.C36=O.C57 |
CCOc1ccc(C(=O)CN2CCOCC2)cc1CC | 471545 | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C] | c14ccc6cc17.N15CCOCC1.C6(=O)C5.CC3.O34.C7C |
Cc1ccccc1S(=O)(=O)Cc1nc2ccccc2o1 | 649779 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | Cc1ccccc1S(=O)(=O)C3.c13nc2ccccc2o1 |
CCOC(=O)c1cnc(COc2ccccc2Cl)nc1N | 797992 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][#C][N] | c17cnc8nc1N.c16ccccc1Cl.C37=O.CC4.O34.C58.O56 |
CC1CN(Cc2ccccc2)CCN1C(=O)C1CCOCC1 | 1200420 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | CC1CN4CCN13.c16ccccc1.C15CCOCC1.C35=O.C46 |
CCc1[nH]c(C(=O)NC(C#N)C2CCOC2)c(C)c1C(=O)OC | 815497 | [C][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][O][C][Ring1][Branch1][=C][Branch1][C][C][C][=Ring1][P][C][=Branch1][C][=O][O][C] | c18[nH]c6c(C)c17.C19CCOC1.C59C#N.C46=O.C37=O.CC8.N45.O3C |
O=C1CCCCCN1CCNS(=O)(=O)c1ccccc1 | 1809379 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.O=C1CCCCCN14.C4C2.N23 |
COc1cccc(C2CC2C(=O)N2CCCC(c3nccs3)C2)c1 | 1872168 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.N14CCCC7C1.c17nccs1.C18CC16.C46=O.CO5 |
CCOC(=O)C1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 | 206870 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | C18CCN4CC1.c19ccccc1.C4(=O)CC7.C38=O.C59=O.CC6.O36.N57 |
COc1ccc(OC(=O)CN(C)C(=O)c2cccs2)cc1 | 1088054 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18cccs1.C3(=O)C7.N47C.C48=O.CO5.O36 |
Cn1cnnc1SCC(=O)OCC(=O)c1ccc(F)cc1 | 96750 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.Cn1cnnc16.C4C2=O.C3C5=O.S46.O23 |
CCc1nc(CCNC(=O)C2CC2c2ccccc2C)cs1 | 1710847 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][Ring2][Ring1][Ring2] | c18ccccc1C.c16nc7cs1.C15CC18.C7C4.C35=O.CC6.N34 |
Cc1cccc(C(=O)NCc2nc3ccccc3s2)c1 | 349874 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c17nc2ccccc2s1.Cc1cccc6c1.C46=O.N45.C57 |
COc1ccccc1CNC(=O)c1cc2cc(F)ccc2n1C | 1031389 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c16cc2cc(F)ccc2n1C.c14ccccc17.C36=O.CO4.C57.N35 |
CC(=O)Nc1ccc(NC(=O)C(C)n2cccn2)cc1C | 413403 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][S][C] | c15ccc6cc1C.C4(=O)C7C.n17cccn1.CC3=O.N35.N46 |
O=C(NCc1csc(=O)[nH]1)c1cc(Cl)c[nH]1 | 1333348 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c15csc(=O)[nH]1.c14cc(Cl)c[nH]1.O=C24.N23.C35 |
O=C(NCc1cnn2ccccc12)Nc1cccc(Cl)c1 | 1148342 | [O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cnn2ccccc12.c16cccc(Cl)c1.O=C34.N35.C57.N46 |
CCOc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 | 80858 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | n17ncc(Cl)c(Cl)c1=O.c15ccc6cc1.C3(=O)C7.CC4.O45.N36 |
Cc1nc(C)c(CC(=O)NC(C)c2cccc3ccccc23)c(=O)[nH]1 | 415577 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | c17cccc2ccccc12.Cc1nc(C)c6c(=O)[nH]1.C6C4=O.C57C.N45 |
CCOC1CC1C(=O)N1CCCC(c2nccs2)C1 | 906817 | [C][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O] | N13CCCC7C1.c17nccs1.C15CC16.C36=O.CC4.O45 |
CS(=O)(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1 | 656260 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] | c14ncc(Cl)cc1Cl.N13CCN4CC1.CS3(=O)=O |
COC(=O)CNC(=O)c1cccc(-n2nc(C)cc2C)c1 | 1720924 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c16cccc7c1.n17nc(C)cc1C.C3(=O)C5.C46=O.CO3.N45 |
CCN(CC)C(=O)C1CCCN1C(=O)Nc1cc(C)nn1C | 1879204 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c17cc(C)nn1C.C18CCCN13.N256.C28=O.C34=O.CC5.C6C.N47 |
O=C(NCCc1ccco1)c1nn2ccccc2c1Cl | 543792 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c15nn2ccccc2c1Cl.c16ccco1.O=C35.C4C6.N34 |
O=c1[nH]ncc(NCc2cccc(OCC(F)F)c2)c1Cl | 892199 | [O][=C][NH1][N][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O][=C][Ring2][Ring1][Ring1][Cl] | O=c1[nH]ncc6c1Cl.c17cccc4c1.C3C(F)F.N56.C57.O34 |
Cc1cc(C)n2ncc(C(=O)N3CCN(c4ccccc4)CC3)c2n1 | 1799935 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2ncc7c2n1.N15CCN6CC1.c16ccccc1.C57=O |
Cc1cc(C(=O)NCc2nc(C3CC3)no2)c(C)n1C1CC1 | 1680590 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cc1cc6c(C)n18.c17nc9no1.C46=O.C19CC1.C18CC1.N45.C57 |
O=C(c1cn2cc(Cl)ccc2n1)N1CCCC(O)(CO)C1 | 1696307 | [O][=C][Branch1][P][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2] | c14cn2cc(Cl)ccc2n1.N13CCCC5(O)C1.O=C34.C5O |
CCOc1ccc(S(=O)(=O)NC(C)(C)C)cc1 | 76203 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c13ccc(S5(=O)=O)cc1.C4(C)(C)C.CC2.O23.N45 |
COCCC1(C(=O)Nc2nn(-c3ccccc3)cc2C)CCC1 | 1460352 | [C][O][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring1] | c16nn9cc1C.c19ccccc1.C178CCC1.C5C8.C47=O.CO5.N46 |
Cc1nc[nH]c1C(=O)N1CCC(C)(O)C(CC(C)C)C1 | 921282 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | N12CCC(C)(O)C4C1.Cc1nc[nH]c13.C4C(C)C.C23=O |
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(-n2cccn2)cc1 | 132979 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccc2c(c1)OCCCO2.c15ccc6cc1.n16cccn1.O=C35.N34 |
COc1ccc(CNC(=O)NCC(O)(c2ccco2)C2CC2)cc1 | 1080394 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc%10cc1.C7C89O.c18ccco1.C34=O.C19CC1.CO5.C6%10.N36.N47 |
COc1ccc(CNC(=O)c2cccc(OC)c2OC)cc1OC | 280083 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc%10cc17.c19cccc5c16.C39=O.CO4.C8%10.N38.O5C.O6C.O7C |
COC(=O)C(C)(C)NC(=O)Cn1nc(C)c(Cl)c1C | 628161 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | n15nc(C)c(Cl)c1C.C2(=O)C4(C)C.C3(=O)C5.CO2.N34 |
CN(C)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O | 206545 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc6cc1.C2(=O)C3.C6(C)(C)C.S4(C)(=O)=O.CN2C.N345 |
CCCc1noc(CCC(=O)NCc2cn3ccccc3n2)n1 | 1801314 | [C][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | c18cn2ccccc2n1.c16noc7n1.C7CC4=O.CCC6.N45.C58 |
CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(C)(C1)C2 | 38719 | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#C][C][Ring1][=C] | N13CC2(C)CN4CC(C)(C1)C2.CCCC3=O.C4(=O)CCC |
CCCCNC(=O)Nc1cccc(C(=O)NC)c1C | 590643 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][C] | c16cccc7c1C.CCCC5.C23=O.C47=O.N25.N36.N4C |
Cc1nc(CNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)c(C)s1 | 1317561 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | c16ccc8[nH]c1=O.Cc1nc7c(C)s1.c18ccccc1.C46=O.C57.N45 |
Cn1c(NCC2CCCc3ccccc32)c(C#N)c(=O)n(C)c1=O | 1629727 | [C][N][C][Branch1][P][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c5c(C#N)c(=O)n(C)c1=O.C4C1CCCc2ccccc21.N45 |
CCCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1 | 1850062 | [C][C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c17ccc6cc1.c18nnc5s1.C4(=O)C(C)C.CCC8.C37=O.N35.N46 |
CCC1(O)CCN(C(=O)CCCc2ccc(Cl)cc2)CC1O | 1033653 | [C][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][O] | C14(O)CCN3CC1O.c15ccc(Cl)cc1.C3(=O)CCC5.CC4 |
CCCC(=O)Nc1nc2cc(NS(C)(=O)=O)ccc2s1 | 283161 | [C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][O][S][Ring1][=C] | c15nc2cc6ccc2s1.CCCC3=O.S4(C)(=O)=O.N35.N46 |
CCCOC1CCCN(c2ncc(C(N)=O)cc2Cl)C1 | 870140 | [C][C][C][O][C][C][C][C][N][Branch1][P][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][C][Ring1][S] | c15ncc6cc1Cl.C14CCCN5C1.CCC3.C6(N)=O.O34 |
O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1ccccc1Cl | 103820 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][O][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15nc6ccc1=O.c14ccccc1Cl.c16cccs1.O=C3C5.N34 |
OC1(CNc2nccc(C(F)(F)F)n2)CCOCC1 | 1863988 | [O][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][O][C][C][Ring2][Ring1][C] | OC16CCOCC1.c14nccc5n1.C5(F)(F)F.C36.N34 |
CCOC(=O)Cc1c(C)nc(Cn2ccnc2)nc1C | 535369 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][=N][C] | c17c(C)nc6nc1C.n15ccnc1.C3(=O)C7.CC4.O34.C56 |
CCn1cc(CN(C)S(=O)(=O)N2CCCC2c2ccco2)cn1 | 1269791 | [C][C][N][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | N3(C)S(=O)(=O)N1CCCC16.n14cc5cn1.c16ccco1.CC4.C35 |
CCCCc1noc(CS(=O)(=O)c2ccc(O)cc2)n1 | 697847 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][S] | C4S(=O)(=O)c1ccc(O)cc1.c13noc4n1.CCCC3 |
Cc1nc(C)c(C(=O)Nc2cc(C(=O)OC(C)C)ccc2Cl)o1 | 1271045 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Cl][O][Ring2][Ring1][=Branch1] | c16cc8ccc1Cl.Cc1nc(C)c7o1.C47=O.C38=O.C5(C)C.N46.O35 |
COCc1ncc(CN2CCCN(C(=O)C3CCC3)CC2)cn1 | 916712 | [C][O][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | N16CCCN4CC1.c18ncc9cn1.C17CCC1.C47=O.CO5.C58.C69 |
CCN(CCc1nc(C)c(C(C)=O)s1)Cc1ccccc1 | 1663697 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc(C)c5s1.c17ccccc1.N234.C3C6.C5(C)=O.CC2.C47 |
Cc1ccc(C(O)C(n2cccn2)n2cccn2)cc1 | 1773253 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C5(O)C34.n13cccn1.n14cccn1 |
Cc1cc(C)cc(C(=O)N(C)Cc2ccccc2F)c1 | 715554 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | Cc1cc5cc(C)c1.c16ccccc1F.C35=O.N34C.C46 |
COc1ccc(Nc2nc(=O)cn[nH]2)cc1Cl | 1604569 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=N][C][=Branch1][C][=O][C][=N][NH1][Ring1][#Branch1][C][=C][Ring1][=C][Cl] | c13ccc5cc1Cl.c14nc(=O)cn[nH]1.CO3.N45 |
O=C(CNC(=O)c1ccc(F)cc1F)NCCC(=O)N1CCCC1 | 621473 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17ccc(F)cc1F.C6CC4=O.N14CCCC1.O=C2C5.C37=O.N35.N26 |
COCC1COCCC12CCN(c1ncc(F)cn1)CC2 | 1500230 | [C][O][C][C][C][O][C][C][C][Ring1][=Branch1][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | C15COCCC12CCN4CC2.c14ncc(F)cn1.CO3.C35 |
COC(=O)Cc1csc(NC(=O)c2cccc(CC#N)c2)n1 | 733195 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][=N][Ring1][P] | c16cccc8c1.c17csc5n1.C3(=O)C7.C46=O.C8C#N.CO3.N45 |
CCOC(=O)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)nc1 | 406430 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | c18ccc6nc1.N16CCC7CC1.c19ccccc1.C48=O.C79=O.CC5.O45 |
CC(C)(NC(=O)CNC(=O)NC1CC1)c1ccccc1 | 679907 | [C][C][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.CC58C.C2(=O)C6.C34=O.C17CC1.N25.N36.N47 |
c1csc(CN(CCN2CCOCC2)CC2CCCO2)c1 | 1469522 | [C][=C][S][C][Branch2][Ring1][#Branch1][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | N15CCOCC1.c1csc8c1.C17CCCO1.N346.C4C5.C38.C67 |
CN(C)C(=O)COc1cc(C(=O)N2CCc3ccccc3C2)nn1C | 1846008 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][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][N][Ring1][P][C] | N15CCc2ccccc2C1.c17cc8nn1C.C4(=O)C6.CN4C.C58=O.O67 |
COc1cc(N2CCC(n3nc(C)cc3C)C2)ncn1 | 1856444 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C] | c14cc5ncn1.n16nc(C)cc1C.N15CCC6C1.CO4 |
CCn1c(NCCCO)nc2sc3c(c2c1=O)CCCC3 | 558912 | [C][C][N][C][Branch1][=Branch1][N][C][C][C][O][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=C][=O][C][C][C][C][Ring1][=Branch2] | n16c5nc2sc3c(c2c1=O)CCCC3.C4CCO.CC6.N45 |
Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(C(N)=O)cc2)c1 | 1585436 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c5c1.c16ccc7cc1.C4C3=O.C8(C)C.C7(N)=O.O45.N36 |
CSc1ncc(C(=O)NCC(F)(F)F)n1-c1ccc(F)cc1 | 925364 | [C][S][C][=N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ncc4n15.c15ccc(F)cc1.C3C(F)(F)F.C24=O.CS6.N23 |
Cc1cc(CNC(=O)c2ccncc2Cl)ccc1S(C)(=O)=O | 1338309 | [C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc6ccc1S(C)(=O)=O.c15ccncc1Cl.C35=O.C46.N34 |
CCN(C(C)C)S(=O)(=O)c1ccc(C)c2c1CCCN2 | 498985 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][N][Ring1][=Branch1] | S5(=O)(=O)c1ccc(C)c2c1CCCN2.N345.C4(C)C.CC3 |
CC(=O)c1ccc(NC(=O)C2CCCN(C(=O)N(C)C)C2)cc1 | 640302 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.C17CCCN4C1.CC8=O.C37=O.C45=O.N5(C)C.N36 |
Cc1noc(C)c1CN1CCC(O)C1Cc1ccncc1 | 1512309 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1noc(C)c14.N12CCC(O)C13.c15ccncc1.C24.C35 |
CCc1cc(C(=O)NC(COC)C(N)=O)sc1C | 1325549 | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][O][C][C][Branch1][C][N][=O][S][C][=Ring1][#C][C] | c16cc5sc1C.C4(C3)C(N)=O.C25=O.CC6.N24.O3C |
CC(C)CCNC(=O)CSc1nc(C2CC2)n[nH]1 | 355014 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | c16nc7n[nH]1.CC(C)CC4.C3(=O)C5.C17CC1.N34.S56 |
COCC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 | 1141838 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][P] | N13CCN6CC1.c17ccc(Cl)cn1.C5C3=O.C6C4=O.CO5.N47 |
Cn1c(=O)c2c(nc(N)n2CC(O)c2ccccc2)n(C)c1=O | 362261 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(nc(N)n23)n(C)c1=O.c14ccccc1.C3C4O |
Cc1cc(F)ccc1NC(=O)COc1ccc(C#N)cc1 | 79146 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | Cc1cc(F)ccc15.c14ccc(C#N)cc1.C2(=O)C3.N25.O34 |
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 | 1768260 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc5cc1.Cc1ccsc17.C4C3=O.O5C(F)F.C27=O.O24.N36 |
Cc1cc(C)n2nc(SCc3ccccn3)nc2n1 | 192525 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=N][N][=Ring2][Ring1][C] | Cc1cc(C)n2nc6nc2n1.c15ccccn1.S46.C45 |
CCC(CC)N(CC(C)C)C(=O)c1ccc(-n2ccnn2)cc1 | 1355931 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.CCC4CC.n17ccnn1.C5C(C)C.N345.C36=O |
COc1cc(Cc2nccc3cc(OC)c(O)cc23)ccc1O | 82213 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=N][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][O] | c16nccc2cc5c(O)cc12.c14cc7ccc1O.CO4.C67.O5C |
c1ccc(-c2nc3ccccn3c2CN2CCc3cncnc3C2)cc1 | 941505 | [C][=C][C][=C][Branch2][Ring1][=N][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] | c16nc2ccccn2c15.N14CCc2cncnc2C1.c1ccc6cc1.C45 |
Cc1ccccc1OCC(=O)Nc1cc(N2CCC(C)CC2)ncn1 | 1148963 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | Cc1ccccc15.c16cc7ncn1.N17CCC(C)CC1.C4C3=O.O45.N36 |
COCC(C)NC(=O)Cc1coc2cc(OC)ccc12 | 283915 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2] | c17coc2cc5ccc12.C4C6C.C3(=O)C7.CO4.N36.O5C |
Cn1cnn(CC(=O)Nc2ccccc2C(=O)c2ccccc2)c1=O | 1755811 | [C][N][C][=N][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | Cn1cnn7c1=O.c14ccccc15.c16ccccc1.C7C3=O.C56=O.N34 |
O=C(CNC(=O)NC1CC1)NCCc1nc2c(s1)CCCC2 | 1693613 | [O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c19nc2c(s1)CCCC2.O=C3C6.C45=O.C18CC1.C7C9.N46.N58.N37 |
COc1cccc(C2CC2C(=O)N2CCCC(c3ccn[nH]3)C2)c1 | 1015764 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.N14CCCC7C1.c17ccn[nH]1.C18CC16.C46=O.CO5 |
Cc1nn(-c2ccccc2)cc1CNCCc1ccccn1 | 1043093 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn7cc16.c17ccccc1.c15ccccn1.C4C5.C36.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.