SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(N)cnc1Nc1ccc(Br)cc1 | 1136937 | [C][O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c12cc(N)cnc13.c14ccc(Br)cc1.CO2.N34 |
Cc1cc(C(=O)Nc2cnn(-c3ccccc3S(C)(=O)=O)c2)on1 | 943148 | [C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][#C][O][N][=Ring2][Ring1][#Branch1] | c17ccccc1S(C)(=O)=O.Cc1cc6on1.c15cnn7c1.C46=O.N45 |
O=C(CNC(=O)c1ccsc1)NCc1cscn1 | 726973 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1] | c16ccsc1.c17cscn1.O=C2C4.C36=O.N34.N25.C57 |
COC(=O)N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1 | 1825608 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCC9CC1.c1%10ccc(Cl)cc1.C34=O.C56=O.CO3.C79.N57.N68.C8%10 |
CC1CCCCC1N(C)C(=O)c1cc(Cl)ccn1 | 498212 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | CC1CCCCC13.c14cc(Cl)ccn1.N23C.C24=O |
CS(=O)(=O)NCc1cccc(Oc2ccccn2)c1 | 1754202 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc4c1.c13ccccn1.CS6(=O)=O.N56.C57.O34 |
COc1ccc(OCCCNC(=O)c2n[nH]c3c2CCC3)cc1 | 1572092 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c19n[nH]c2c1CCC2.c16ccc7cc1.C5CC8.C49=O.CO6.O57.N48 |
CC1CCc2c(C(=O)NCC3(C(N)=O)CCOCC3)csc2C1 | 1059177 | [C][C][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][=C][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CC1CCc2c7csc2C1.C168CCOCC1.C47=O.C6(N)=O.N45.C58 |
N#CC(CCC(=O)N1CCCCC1)c1ccncc1 | 1123582 | [N][#C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N#CC3CCC2=O.N12CCCCC1.c13ccncc1 |
O=C(NCc1cccnc1)c1ccc2nc(-n3cccc3)sc2c1 | 184932 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][Ring1][#Branch2][=C][Ring1][=C] | c16ccc2nc8sc2c1.c17cccnc1.n18cccc1.O=C46.N45.C57 |
O=C(COc1ccccc1F)Nc1ccc2c(c1)CCC(=O)N2 | 1782727 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)CCC(=O)N2.c15ccccc1F.O=C3C4.O45.N36 |
CCC1(CNC(=O)c2cnn(-c3ccncc3)c2C)CCCC1 | 1915647 | [C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][C][C][Ring2][Ring1][Branch1] | c16cnn9c1C.C178CCCC1.c19ccncc1.C46=O.CC7.C58.N45 |
Cn1cnc(CNC(=O)N2CCCCC2CN2CCOCC2)n1 | 1430584 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | N14CCCCC17.Cn1cnc8n1.N16CCOCC1.C34=O.C58.N35.C67 |
O=C(Cc1ccccc1)N1CCN(c2ccccc2F)CC1 | 1764630 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N13CCN4CC1.c14ccccc1F.c15ccccc1.O=C3C5 |
CS(=O)(=O)NC1COCCC12CCN(C(=O)N1CCCC1)CC2 | 1513767 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | C16COCCC12CCN3CC2.N14CCCC1.CS5(=O)=O.C34=O.N56 |
CCCNC(=O)CNc1ncnc2scc(-c3ccccc3)c12 | 237778 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c17ncnc2scc8c12.c18ccccc1.C4(=O)C6.CCC5.N45.N67 |
Cc1nnc(SCC(=O)N(C)CCOc2ccccc2F)n1N | 738874 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][Branch1][N] | Cc1nnc8n1N.c15ccccc1F.C7C3=O.N36C.C6C4.S78.O45 |
CC(C)Cc1n[nH]c(NC(=O)c2cc(-c3ccccc3)nn2C)n1 | 1924199 | [C][C][Branch1][C][C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c16cc8nn1C.c17n[nH]c5n1.c18ccccc1.CC(C)C7.C46=O.N45 |
O=C(NCc1ccc(F)cc1)c1noc(-c2ccc3c(c2)OCO3)n1 | 1503204 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C] | c18ccc2c(c1)OCO2.c17ccc(F)cc1.c16noc8n1.O=C46.N45.C57 |
COC(=O)CC(N)C(=O)c1cc(Cl)ccc1OC | 1069934 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | C2(=O)CC(N)C4=O.c14cc(Cl)ccc13.CO2.O3C |
COc1ccccc1C(NCc1ccc(C)cn1)c1ccccn1 | 1352600 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c12ccccc17.c16ccc(C)cn1.c15ccccn1.C357.CO2.N34.C46 |
Cc1ccc2cccc(OS(=O)(=O)c3cccs3)c2n1 | 368466 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][S][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring1] | Cc1ccc2cccc4c2n1.O4S(=O)(=O)c1cccs1 |
COc1ccccc1CNC(=O)N1CCN(Cc2cc(C)on2)CC1 | 414559 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=N] | c15ccccc19.N14CCN7CC1.c18cc(C)on1.C34=O.CO5.C69.N36.C78 |
CC(=O)NCCc1ccc(S(=O)(=O)NCC2CC2C)s1 | 674898 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][S][Ring1][=C] | c17ccc(S6(=O)=O)s1.C18CC1C.CC3=O.C4C7.N34.N56.C58 |
O=C(c1ccc(Cn2ccccc2=O)o1)N1CCCC1C1CCCC1 | 767109 | [O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][Ring1][=N][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | n15ccccc1=O.c14ccc6o1.N13CCCC17.C17CCCC1.O=C34.C56 |
CN(Cc1cccnc1)C(=O)c1cccnc1Sc1ccccc1 | 716029 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccnc16.c15cccnc1.c17ccccc1.CN23.C24=O.C35.S67 |
CC(C)n1nnc(CO)c1CCC1CCCCC1 | 841306 | [C][C][Branch1][C][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | n12nnc3c14.C15CCCCC1.CC2C.C4C5.C3O |
CCC1CCCN(C(=O)C(NC(=O)c2cccs2)C(C)C)C1 | 419022 | [C][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | C17CCCN3C1.C3(=O)C5C(C)C.c16cccs1.C46=O.CC7.N45 |
O=C(Nc1ccc(F)cc1)c1coc(NC(=O)c2cccs2)n1 | 965204 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N] | c16ccc(F)cc1.c17coc5n1.c18cccs1.O=C37.C48=O.N36.N45 |
CCOC1CC(NC(=O)NCc2c(C)nn(CC)c2C)C12CCC2 | 1213810 | [C][C][O][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][C][Ring2][Ring1][C][C][C][C][Ring1][Ring2] | C16CC8C12CCC2.c1%10c(C)nn9c1C.C34=O.CC5.O56.N38.N47.C7%10.C9C |
CCOc1nnc(CN2CC(n3cc(C)cn3)C2)s1 | 991467 | [C][C][O][C][=N][N][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][S][Ring1][S] | c15nnc7s1.n18cc(C)cn1.N16CC8C1.CC4.O45.C67 |
COCCN1CC(C(=O)NCCc2cccc(Cl)c2)CC1=O | 607412 | [C][O][C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][P][=O] | N17CC6CC1=O.c18cccc(Cl)c1.C4C7.C36=O.C5C8.CO4.N35 |
Cc1ccccc1C1CC1C(=O)N1CCC(O)(C(F)(F)F)CC1 | 1367963 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | N12CCC4(O)CC1.Cc1ccccc15.C15CC13.C4(F)(F)F.C23=O |
Cc1n[nH]c(C)c1S(=O)(=O)NCC(=O)NC1CC1 | 459033 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1n[nH]c(C)c1S4(=O)=O.C3C2=O.C15CC1.N34.N25 |
CN(CCCOc1ccccc1)S(=O)(=O)c1cccs1 | 830859 | [C][N][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.c13ccccc1.C4CC2.CN45.O23 |
CC(NCc1cccc(C(F)(F)F)c1)c1nnc2ccccn12 | 1787291 | [C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15nnc2ccccn12.c16cccc7c1.C7(F)(F)F.CC35.N34.C46 |
COc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)c1F | 1382240 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2][F] | c15cccc7c1F.c16cccc8c1.n18cnnc1.C47=O.CO5.N46 |
C=C(C)COc1ccccc1C(=O)N1CCC(C(=O)NCC)C1 | 753110 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2] | c15ccccc18.N12CCC7C1.C=C(C)C4.C28=O.C37=O.O45.N36.C6C |
CCn1cc(Br)cc1C(=O)N(C)Cc1sccc1C | 495453 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C] | n15cc(Br)cc14.c16sccc1C.C24=O.N23C.CC5.C36 |
Cc1noc(CCC(=O)N2CCN(CC3CC3)c3ccccc32)n1 | 1050215 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=N][Ring2][Ring1][#Branch1] | N14CCN5c2ccccc21.Cc1noc6n1.C6CC4=O.C17CC1.C57 |
CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)C(C)(C)C)c1 | 339706 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c18ccc6c7c1.N16CCOCC1.C4(=O)C(C)(C)C.C38=O.CC5.O35.N47 |
CCOc1cccc2cc(C(=O)Nc3cc(C)nn3C)oc12 | 230867 | [C][C][O][C][=C][C][=C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][O][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16cccc2cc8oc12.c17cc(C)nn1C.C48=O.CC5.O56.N47 |
CN(C)c1nc(N)nc(COC(=O)c2ccc3c(c2)CCC(=O)N3)n1 | 439810 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] | c17ccc2c(c1)CCC(=O)N2.c16nc8nc(N)n1.CN6C.C47=O.C58.O45 |
CCOC(=O)C1=C(C)C(c2ccccc2)NC(=O)N1 | 93473 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring1][=C] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccccc1.CC4.O34 |
CCNC(=O)c1cnc(COc2ccccc2CC)nc1N | 1131890 | [C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][=C][Ring1][S][N] | c17cnc8nc1N.c15ccccc19.C37=O.CC6.N36.C48.O45.C9C |
O=C(NCC1(c2cccc(F)c2)CCOCC1)Nc1nccs1 | 771797 | [O][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][N][C][=N][C][=C][S][Ring1][Branch1] | C178CCOCC1.c18cccc(F)c1.c16nccs1.O=C34.N35.C57.N46 |
Cc1c(C(=O)Nc2ccc(CNC(N)=O)cc2)oc2ccccc12 | 908382 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c7oc2ccccc12.c16ccc8cc1.C37=O.C4(N)=O.N36.C58.N45 |
N#Cc1ccc(Cl)c(NC(=O)COc2cccc(C(N)=O)c2)c1 | 1306359 | [N][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | N#Cc1ccc(Cl)c6c1.c15cccc7c1.C3(=O)C4.C7(N)=O.N36.O45 |
Cc1nc(C)n(C2CCCN(C(=O)Cc3ccc(C)s3)C2)n1 | 1089594 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][#C][N][=Ring2][Ring1][Branch1] | Cc1nc(C)n6n1.C16CCCN4C1.c15ccc(C)s1.C4(=O)C5 |
CCCSc1ncc(Cl)c(C(=O)NC(C)C(=O)OC)n1 | 743646 | [C][C][C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=N][Ring1][S] | c17ncc(Cl)c6n1.C4(C)C2=O.CCC5.C36=O.S57.N34.O2C |
COc1ccc(C(=O)N2CCCC(C)C2)cc1OC | 569 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][O][C] | c14ccc6cc15.N13CCCC(C)C1.C36=O.CO4.O5C |
O=C(CSc1nncn1C1CC1)c1ccc2ccccc2c1 | 216030 | [O][=C][Branch1][#C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.c16nncn15.O=C4C3.C15CC1.S36 |
O=C(CCC1CCCCC1)NCc1ccc(N2CCCC2=O)cc1 | 287491 | [O][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.C15CCCCC1.N17CCCC1=O.O=C3CC5.N34.C46 |
NC(=O)c1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2)cc1 | 408614 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c15ccc8cc1.n18ccnc1.NC6=O.C47=O.N45 |
Cc1cc2nc(-c3ccccc3)cc(NCC(F)F)n2n1 | 1038425 | [C][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Branch2][N][C][C][Branch1][C][F][F][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1cc2nc6cc5n2n1.c16ccccc1.C4C(F)F.N45 |
COc1ccc(C)cc1C(C)NC(=O)N(C)c1c(C)noc1C | 1923081 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccc(C)cc17.c16c(C)noc1C.C57C.C23=O.N36C.CO4.N25 |
Cc1cc(C)n(CC2CCCN2C(=O)c2cc(-c3ccco3)on2)n1 | 990741 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n6n1.C17CCCN14.c15cc8on1.c18ccco1.C45=O.C67 |
CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCC(=O)N1 | 1861332 | [C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | c16ccccc1C.C17CCC(=O)N1.C5C2=O.CCC4.N345.C37=O.N26 |
CCN(CC)C(=O)C(c1ccccc1)N1CC(n2cc(C)cn2)C1 | 991458 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2] | c17ccccc1.n18cc(C)cn1.C3(=O)C67.N16CC8C1.N345.CC4.C5C |
Nc1[nH]ncc1C(=O)Nc1cc(Br)ccc1F | 490318 | [N][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c13cc(Br)ccc1F.Nc1[nH]ncc14.C24=O.N23 |
Cn1cc(CC(O)Cc2cccc(Br)c2)cn1 | 720306 | [C][N][C][=C][Branch2][Ring1][C][C][C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][Ring1][S] | c14cccc(Br)c1.Cn1cc3cn1.C3C(O)C4 |
CC(=O)NC(C)C(=O)NC(c1ccccc1)C(C)(C)C | 1089423 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C56C(C)(C)C.c16ccccc1.C4(C)C3=O.CC2=O.N24.N35 |
C=CCN1CCN(C(=O)COc2ccccc2Cl)CC1 | 324772 | [C][=C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][P] | N16CCN3CC1.c15ccccc1Cl.C3(=O)C4.C=CC6.O45 |
Cc1csc(SC(C)C(=O)Nc2ccccc2F)n1 | 1592909 | [C][C][=C][S][C][Branch2][Ring1][Ring2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][C] | c15ccccc1F.Cc1csc6n1.C4(C)C3=O.S46.N35 |
CC(C)N(C)C(=O)CSc1ccc2c(c1)OCCCO2 | 831877 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OCCCO2.C3(=O)C5.CC4C.N34C.S56 |
O=C(Nc1ccccc1F)C1CC(=O)N(c2cccc(F)c2)C1 | 1812461 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] | c14ccccc1F.C15CC(=O)N6C1.c16cccc(F)c1.O=C35.N34 |
C=C(C)COc1ccccc1C(=O)NCC(=O)Nc1nccs1 | 754100 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c15ccccc18.c17nccs1.C=C(C)C4.C6C3=O.C28=O.O45.N26.N37 |
COc1ccnc(NC(=O)c2ccc(Cl)cc2Cl)c1 | 1371361 | [C][O][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P] | c16ccc(Cl)cc1Cl.c14ccnc5c1.C36=O.CO4.N35 |
Cc1ccc(S(=O)(=O)Nc2cccc(CO)c2)c(Cl)c1 | 1639818 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)c(Cl)c1.c14cccc5c1.N34.C5O |
Cc1cc(CC(=O)C2CCCN2C(=O)OC(C)(C)C)on1 | 507592 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring2][Ring1][Ring2] | Cc1cc7on1.C16CCCN14.C7C6=O.C5(C)(C)C.C34=O.O35 |
CC1CCN(C(=O)c2cc(Cl)c(C#N)c(Cl)c2)CC1 | 822916 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c14cc(Cl)c(C#N)c(Cl)c1.CC1CCN3CC1.C34=O |
Cn1nccc1C(=O)NCC(=O)Nc1cccc(C#N)c1 | 1752600 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.Cn1nccc16.C4C3=O.C26=O.N24.N35 |
O=C(Nc1nc2ccccc2s1)C1CC(=O)N(C2CCCCC2)C1 | 97466 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | c14nc2ccccc2s1.C15CC(=O)N6C1.C16CCCCC1.O=C35.N34 |
COc1cc(Br)c(NC(=O)C2COCCO2)cc1OC | 1833866 | [C][O][C][=C][C][Branch1][C][Br][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c14cc(Br)c6cc15.C17COCCO1.C37=O.CO4.N36.O5C |
CC(=O)Nc1ccc(SC(C)C(=O)c2ccccc2)cc1 | 216976 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc7cc1.c16ccccc1.C4(C)C6=O.CC3=O.N35.S47 |
CC(CC1CCCCC1)C(=O)NCC(=O)NCc1ccco1 | 1068694 | [C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC(C7)C2=O.C17CCCCC1.c16ccco1.C4C3=O.N24.N35.C56 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1nc(C(C)C)cs1 | 208151 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2] | Cc1ccc(S(C)(=O)=O)cc14.c13nc5cs1.C24=O.C5(C)C.N23 |
CC(=O)Nc1cccc(C(=O)NCC(=O)NCc2ccco2)c1 | 261304 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c18cccc9c1.c1%10ccco1.C6C5=O.CC3=O.C49=O.N38.N46.N57.C7%10 |
CS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1 | 1601603 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S] | CS(=O)(=O)c1ccc5cc1.c14ncnc2sccc12.N45 |
CCN(C(C)c1cccc(OC)c1)S(C)(=O)=O | 996429 | [C][C][N][Branch1][P][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c16cccc2c1.S5(C)(=O)=O.N345.C46C.CC3.O2C |
CN(CCc1ccc(F)cc1)C(=O)c1cccc(OC(F)F)c1 | 758283 | [C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | c16ccc(F)cc1.c15cccc3c1.O3C(F)F.CN24.C4C6.C25=O |
COS(=O)(=O)NC1CC1(c1ccccc1)c1ccccc1 | 50874 | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | COS(=O)(=O)N2.c13ccccc1.c14ccccc1.C12CC134 |
CCN(CC)c1ccc(NC(=O)CCc2cscn2)cn1 | 805996 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=N][Ring1][Branch1][C][=N][Ring1][S] | c16ccc7cn1.C3(=O)CC8.c18cscn1.N456.CC4.C5C.N37 |
COCCCNC(=O)NC1CC(=O)N(Cc2ccccc2)C1 | 1097295 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | C17CC(=O)N8C1.c19ccccc1.C5CC6.C34=O.CO5.N36.N47.C89 |
O=C(Nc1ccccn1)c1ccc(F)cc1Cl | 137671 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14ccc(F)cc1Cl.c13ccccn1.O=C24.N23 |
CC(C)NC(=O)c1nc(N2CCOCC2)c2cnn(C)c2n1 | 1681564 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][S] | c16nc5c2cnn(C)c2n1.N15CCOCC1.CC4C.C36=O.N34 |
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1occc1C | 1678783 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C] | c15ccc8cc16.N13CCOCC1.c17occc1C.C38=O.C47=O.CO5.N46 |
COc1ccccc1NC(=O)COC(=O)c1ccc2ccccc2n1 | 1592234 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c18ccc2ccccc2n1.c16ccccc17.C4(=O)C5.C38=O.CO6.N47.O35 |
CC1CCCCN1C(=O)c1ccc2c3c(cccc13)CC2 | 822926 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | c15ccc2c3c(cccc13)CC2.CC1CCCCN14.C45=O |
O=C(NCC(O)CO)Nc1cc(F)cc(Br)c1 | 1400946 | [O][=C][Branch1][=Branch2][N][C][C][Branch1][C][O][C][O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15cc(F)cc(Br)c1.C4C(O)CO.O=C23.N24.N35 |
Cc1ccc2cccnc2c1NC(=O)Cn1[nH]c(C)c(C)c1=O | 301374 | [C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][NH1][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O] | Cc1ccc2cccnc2c14.n15[nH]c(C)c(C)c1=O.C3(=O)C5.N34 |
Cn1cc(C(=O)Nc2nc(C3CC3)n[nH]2)c2ccccc21 | 1469819 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1cc6c2ccccc21.c15nc7n[nH]1.C46=O.C17CC1.N45 |
N#Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12 | 1762043 | [N][#C][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | N#Cc1cn5c2ccccc12.N14CCCc2ccccc21.C5C4=O |
CCCc1nnc(C(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)o1 | 977851 | [C][C][C][C][=N][N][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][O][Ring2][Ring1][=Branch1] | N14CCN7C(=O)C1.c17cc(C)cc(C)c1.c16nnc5o1.CCC6.C45=O |
COC(=O)c1cc(NC(=O)C2CC2C)ccc1F | 388733 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Ring1][=N][F] | c17cc5ccc1F.C16CC1C.C37=O.C46=O.CO3.N45 |
O=C(NCc1cccs1)N1CC(c2nc3ccccc3[nH]2)C1 | 776816 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N] | c18nc2ccccc2[nH]1.c17cccs1.N15CC8C1.O=C45.N46.C67 |
Cc1cccc2c(CC(=O)Nc3cccnc3-n3cncn3)c[nH]c12 | 1181373 | [C][C][=C][C][=C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=C][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1cccc2c6c[nH]c12.c15cccnc17.n17cncn1.C6C4=O.N45 |
CCC1CCCCN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1 | 962154 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] | c13ccc(S(=O)(=O)C(F)F)cc1.C14CCCCN12.C23=O.CC4 |
CC(C)S(=O)(=O)N1CCC(c2ccnc(N)n2)C1 | 1698939 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch1][C][Ring1][N] | c14ccnc(N)n1.CC(C)S3(=O)=O.N13CCC4C1 |
Cc1ncsc1COC(=O)Cc1ccc(F)c(F)c1 | 1315961 | [C][C][N][=C][S][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.Cc1ncsc14.C2(=O)C5.C34.O23 |
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