SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)c1n[nH]c2ccc(NC(=O)CC3C=CCC3)cc12 | 1737119 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][Ring1][#C] | c16n[nH]c2ccc5cc12.C17C=CCC1.C4(=O)C7.NC6=O.N45 |
COCCNC(=O)CNC(=O)c1ccc(F)cc1 | 295142 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C2(=O)C6.C4C5.C37=O.CO4.N25.N36 |
O=C(NCc1nnc2ccccn12)Nc1ccc(F)cc1F | 206128 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c17nnc2ccccn12.c16ccc(F)cc1F.O=C34.N35.C57.N46 |
O=C(Cc1ccccc1O)NCc1ccc(Cn2ccnc2)cc1 | 1690944 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c16ccccc1O.c17ccc8cc1.n15ccnc1.O=C3C6.N34.C47.C58 |
CN(Cc1ccncc1)C(=O)NCC(=O)N1CCc2sccc2C1 | 947990 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2sccc2C1.c18ccncc1.C7C5=O.CN36.C34=O.C68.N47 |
Cc1cc2cc(NC(=O)N3CCC(CC(=O)N(C)C)CC3)ccc2[nH]1 | 1542582 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | Cc1cc2cc7ccc2[nH]1.N15CCC8CC1.C8C6=O.C45=O.N6(C)C.N47 |
C=CCNc1ncnc(NC(C)c2ccccc2)c1N | 538266 | [C][=C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccccc1.C=CC3.C47C.N35.N46 |
CCOC(=O)CN1CCN(Cc2cc(C)on2)CC1 | 736561 | [C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=N] | N15CCN6CC1.c17cc(C)on1.C3(=O)C5.CC4.O34.C67 |
CN(C)C(=O)C1CCCN1C(=O)c1cc(-c2ccco2)[nH]n1 | 1757984 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2] | C15CCCN14.c16cc7[nH]n1.c17ccco1.CN3C.C35=O.C46=O |
CC(=O)NCC1CCCN(C(=O)C(NC(=O)CC(C)C)C(C)C)C1 | 909596 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring1] | C17CCCN3C1.C3(=O)C6C(C)C.C4(=O)CC(C)C.CC2=O.N25.C57.N46 |
Nc1cccc2c1OCCN2C(=O)C1CCC(=O)N1 | 974839 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | Nc1cccc2c1OCCN23.C14CCC(=O)N1.C34=O |
CCN(CCO)C(=O)Nc1cn(CCOC)c2ccccc12 | 110983 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][N][Branch1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c18cn9c2ccccc12.N367.C7CO.C34=O.C9C5.CC6.N48.O5C |
Cc1nc2c(c(N3CCCC(O)CC3)n1)Cc1ccccc1OC2 | 1473494 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][Branch2][=N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][Branch1] | Cc1nc4c2c(n1)COc1ccccc1C2.N14CCCC(O)CC1 |
O=C(Cn1cnc2ccccc2c1=O)NCCc1ccccc1F | 299537 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | n15cnc2ccccc2c1=O.c16ccccc1F.O=C3C5.C4C6.N34 |
CC(=O)Nc1cc(NCC=Cc2ccc(C#N)cc2)ccc1C | 1351239 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][C] | C=7c1ccc(C#N)cc1.c15cc6ccc1C.CC3=O.C4C=7.N35.N46 |
Cn1nnc2cc(CNC(=O)c3ccc(F)cc3)ccc21 | 858286 | [C][N][N][=N][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1nnc2cc7ccc21.c16ccc(F)cc1.C46=O.C57.N45 |
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccc2c(c1)OCCCO2 | 375861 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c16ccc2c(c1)OCCCO2.C3(=O)C(C)(C)C.CC5C4=O.N35.N46 |
COCC(=O)NC(C(=O)Nc1ccccc1Cl)C(C)C | 1178756 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C] | C5(C3=O)C(C)C.c16ccccc1Cl.C4C2=O.CO4.N25.N36 |
CC(C)CC1(C)Nc2ccccc2C(=O)N1C(C)C | 898320 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][Branch1][C][C][C] | C14(C)Nc2ccccc2C(=O)N13.CC(C)C4.C3(C)C |
O=C(Cc1ccc[nH]1)Nc1cnn(CCN2CCOCC2)c1 | 1376389 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][=N][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=N] | c15cnn6c1.N14CCOCC1.c17ccc[nH]1.O=C3C7.C6C4.N35 |
Cc1c(C(C)NC(=O)NC2CC2)oc2ccccc12 | 1658807 | [C][C][=C][Branch1][S][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1c7oc2ccccc12.C57C.C34=O.C16CC1.N35.N46 |
Cc1c(O)cccc1C(=O)N1CCN(CC(C)C)C(=O)C1C | 1155633 | [C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][O][C] | N12CCN4C(=O)C1C.Cc1c3cccc1O.C4C(C)C.C23=O |
O=C(CSc1ccc(-c2cccs2)nn1)Nc1cccnc1 | 509401 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc7nn1.c15cccnc1.c17cccs1.O=C3C4.S46.N35 |
COc1cccc(-c2[nH]ncc2C(=O)NCc2ccccc2Cl)c1 | 1024101 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=Branch1] | c14cccc8c1.c17ccccc1Cl.c18[nH]ncc16.C36=O.CO4.N35.C57 |
CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(OC)ccc21 | 226990 | [C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][#Branch1] | n17cc6c(=O)c2cc4ccc21.c18cccnc1.C36=O.CC7.N35.C58.O4C |
CC(C)CCS(=O)(=O)NCC1(c2ccc(F)cc2F)CC1 | 1383996 | [C][C][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | CC(C)CCS4(=O)=O.c16ccc(F)cc1F.C156CC1.N34.C35 |
COc1ncccc1NC(=O)C1CC(=O)Nc2cc(F)ccc21 | 1820224 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)C1CC(=O)Nc2cc(F)ccc21.c14ncccc15.CO4.N35 |
O=C(CSc1ccncc1)NCc1ccc(F)cc1 | 233141 | [O][=C][Branch1][O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccncc1.O=C2C4.S46.N23.C35 |
CC1CC(NS(=O)(=O)Cc2cccc(C#N)c2)c2ccccc21 | 993371 | [C][C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CC1CC(N3)c2ccccc21.c14cccc(C#N)c1.S3(=O)(=O)C4 |
CCC1COCCN1Cc1ccc(Oc2cnccn2)cc1 | 1418532 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | C16COCCN15.c17ccc4cc1.c13cnccn1.CC6.C57.O34 |
COc1cccc([S+]([O-])C(C)c2ncc(C(C)(C)C)o2)c1 | 1726522 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c13cccc([S+]([O-])C4C)c1.c14ncc5o1.C5(C)(C)C.CO3 |
CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(Cc1ccco1)C2=O | 95541 | [C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][=O] | CN1C(=O)NC5C2=C1CN3C2=O.c15ccc(O)cc1.c14ccco1.C34 |
Cc1noc(C)c1CCCNC(=O)NCC1CC1c1ccccc1 | 1277443 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c17.c18ccccc1.C7CC4.C16CC18.C23=O.N24.N35.C56 |
O=C(Nc1ccc2oc(=O)ccc2c1)c1cc(Cl)c[nH]1 | 662611 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c14ccc2oc(=O)ccc2c1.c15cc(Cl)c[nH]1.O=C35.N34 |
Cc1ccc(CN(C)C(=O)CNC(=O)c2ccsc2)o1 | 663280 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][O][Ring2][Ring1][Ring1] | Cc1ccc8o1.c17ccsc1.C3(=O)C6.N35C.C47=O.C58.N46 |
Cc1noc(C2CCCN(C(=O)CCOCC(F)(F)F)C2)n1 | 895416 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C16CCCN3C1.Cc1noc6n1.C3(=O)CC4.C5C(F)(F)F.O45 |
CN(C)C(=O)c1c(OC2CC2)cncc1S(N)(=O)=O | 1474982 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=N][C][=C][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | c16c5cncc1S(N)(=O)=O.CN3C.C36=O.C14CC1.O45 |
CSc1ncccc1C(=O)N1CCCCc2ccccc21 | 519817 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCCc2ccccc21.c15ncccc14.C34=O.CS5 |
O=C(c1ccnc(OC2CCC2)c1)N1CCCC1c1ccco1 | 1376860 | [O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16ccnc4c1.N13CCCC17.c17ccco1.C15CCC1.O=C36.O45 |
CSc1ccc(Cl)c(C(=O)OC(C)C(N)=O)c1 | 58855 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring1][#C] | c15ccc(Cl)c4c1.C3(C)C(N)=O.C24=O.CS5.O23 |
Cc1ccc(C(=O)N2CCN3C(=O)C(C(C)C)NC(=O)C3C2)cc1 | 269822 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Ring1][O][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | N14CCN2C(=O)C6NC(=O)C2C1.Cc1ccc5cc1.C45=O.C6(C)C |
Cc1csc(=O)n1CCC(=O)OC(C)C(N)=O | 160411 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O] | Cc1csc(=O)n14.C4CC2=O.C3(C)C(N)=O.O23 |
CCC(C)N(CC)C(=O)c1cc(N)c(F)cc1Br | 830616 | [C][C][C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br] | c15cc(N)c(F)cc1Br.CCC3C.N234.C25=O.C4C |
O=C(NCC1CN2CCCCC2CO1)c1cc(Cl)ccc1F | 1387856 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | C16CN2CCCCC2CO1.c15cc(Cl)ccc1F.O=C35.N34.C46 |
c1cc(-n2cnnn2)ccc1OCc1noc(C2CC2)n1 | 907088 | [C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c1cc6ccc14.c15noc7n1.n16cnnn1.C17CC1.O34.C35 |
O=C(CCC1CCCOC1)Nc1c[nH]cc(Br)c1=O | 1372770 | [O][=C][Branch1][O][C][C][C][C][C][C][O][C][Ring1][=Branch1][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c13c[nH]cc(Br)c1=O.C14CCCOC1.O=C2CC4.N23 |
COC(=O)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1F | 1905883 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][C][F] | c17ccc8cc1F.N16CCN4CC1.C37=O.C45=O.N5(C)C.CO3.C68 |
CC1CC(CC(=O)NC(C(N)=O)C(C)C)CC(C)(C)C1 | 1197683 | [C][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1] | CC1CC4CC(C)(C)C1.C3(C(N)=O)C(C)C.C4C2=O.N23 |
C=CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 | 1801902 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | N14CCN6CC1.c17ccc(Cl)cc1.C=CC5.C34=O.N35.C67 |
CC(=O)Nc1ccc(SCc2c[nH]c3ccccc23)cc1 | 132959 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring1][P] | c17c[nH]c2ccccc12.c16ccc8cc1.CC4=O.N46.S58.C57 |
CCOc1cc(C)ccc1NC(=O)N(C)CC(O)COC | 1575252 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C] | c16cc(C)ccc18.C7C(O)C5.C23=O.N37C.CC4.O46.N28.O5C |
Nc1cccnc1SCC(=O)Nc1ccc(Br)cc1 | 1638655 | [N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Nc1cccnc15.c14ccc(Br)cc1.C3C2=O.S35.N24 |
Cc1ccc2ncc(C(=O)N3CCCN(C)c4ccc(F)cc43)n2c1 | 1393415 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | N15CCCN(C)c2ccc(F)cc21.Cc1ccc2ncc6n2c1.C56=O |
CC(Oc1cccc(Cl)c1)c1nc(CC#N)no1 | 1054653 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][Ring2][C][C][#N][=N][O][Ring1][Branch2] | c13cccc(Cl)c1.c14nc5no1.CC24.C5C#N.O23 |
O=C(CNC(=O)c1ccnc(OC2CCC2)c1)Nc1cccc(F)c1 | 1376002 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c19ccnc5c1.c18cccc(F)c1.O=C3C7.C16CCC1.C49=O.N47.O56.N38 |
Cc1ncsc1C(=O)NCc1ccccc1Cl | 1643744 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.Cc1ncsc14.C24=O.N23.C35 |
COc1ccccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1 | 560595 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | c15ccccc17.N13CCC6CC1.N14CCCCC1.C37=O.C46=O.CO5 |
Cc1ccn2c(=NC(=O)c3cc(-n4cccn4)ccn3)[nH]nc2c1 | 1307578 | [C][C][C][=C][N][C][=Branch2][Ring1][#Branch1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][NH1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2c(=NC5=O)[nH]nc2c1.c15cc6ccn1.n16cccn1 |
CCOc1ccc(-c2cnn(C)c(=O)c2CC#N)cc1C | 1143424 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][#N][C][=C][Ring1][P][C] | c16cnn(C)c(=O)c15.c14ccc6cc1C.C5C#N.CC3.O34 |
Cn1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cn1 | 207613 | [C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c18ccc2c(c1)CCC2.Cn1cc7cn1.c16nc8cs1.C57=O.N56 |
Cc1ccc(NC(=O)CCC2CCCO2)cc1S(C)(=O)=O | 1318175 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc4cc1S(C)(=O)=O.C3(=O)CC5.C15CCCO1.N34 |
COCCNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O | 66619 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n16nc7ccc1=O.c17ccc(Cl)cc1.C3(=O)C6.C4C5.CO4.N35 |
Cc1cccc(C)c1N(CCCO)S(C)(=O)=O | 1123596 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c14.C2CCO.S3(C)(=O)=O.N234 |
O=C(OCc1nc2ccccc2o1)c1n[nH]c(=O)c2ccccc12 | 1923373 | [O][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.c16nc2ccccc2o1.O=C35.O34.C46 |
Cc1ccc(CC(=O)Nc2ccccc2N2CC(C)OC(C)C2)cn1 | 762339 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch2] | N15CC(C)OC(C)C1.Cc1ccc6cn1.c14ccccc15.C6C3=O.N34 |
Cc1ccc(Cl)cc1-n1ncc2c(=O)n(CC(N)=O)cnc21 | 1671611 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=N][C][=Ring1][O][Ring1][=C] | n14ncc2c(=O)n3cnc21.Cc1ccc(Cl)cc14.C3C(N)=O |
COc1cc(CCNC(=O)C2Cc3ccccc3C(=O)O2)ccc1C | 1183487 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][C] | C17Cc2ccccc2C(=O)O1.c15cc8ccc1C.C8C6.C47=O.CO5.N46 |
CC1Oc2ccc(N)nc2N(CC(O)CO)C1=O | 1126603 | [C][C][O][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1][N][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][Ring1][S][=O] | CC1Oc2ccc(N)nc2N(CC(O)CO)C1=O |
COCCNC(=O)NC1(C)CCc2ccccc2C1 | 1461132 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | C17(C)CCc2ccccc2C1.C5C6.C34=O.CO5.N36.N47 |
CC1(C)CN(Cc2cc(-c3cccs3)on2)CCO1 | 1201921 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | CC1(C)CN4CCO1.c15cc6on1.c16cccs1.C45 |
CCOC(=O)N1CCN(C(=O)Nc2c[nH]c3ccccc3c2=O)CC1 | 140028 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | c19c[nH]c2ccccc2c1=O.N15CCN6CC1.C45=O.C67=O.CC8.O48.N79 |
CNC(=O)c1ccccc1NC(=O)CSc1cccs1 | 363949 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc15.c17cccs1.C3(=O)C4.C26=O.CN2.N35.S47 |
CC(=O)NCCNC(=O)c1ccccc1OCc1ccccc1 | 144767 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc15.c19ccccc1.CC2=O.C6C7.C38=O.N26.N37.O45.C49 |
CCCNC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 | 633608 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c17cccc8c1.C6(C)(C)C.CCC5.C23=O.C48=O.N25.N37.N46 |
CCn1c(SC2CCOC2=O)nnc1-c1ccc(Cl)cc1 | 78247 | [C][C][N][C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n13c4nnc16.c16ccc(Cl)cc1.C15CCOC1=O.CC3.S45 |
CC(=O)N1CCc2cc(C(=O)NC(C)c3ccc(F)c(F)c3)ccc21 | 1625958 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N14CCc2cc7ccc21.c18ccc(F)c(F)c1.CC4=O.C57=O.C68C.N56 |
CCCN(CCC)C(=O)CNC(=O)c1ccc2c(c1)OCO2 | 343104 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C3(=O)C7.CCC5.N356.C6CC.C48=O.N47 |
COc1ccc(C(N)=O)c(OCc2cn3cc(Cl)ccc3n2)c1 | 444804 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring1][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c18cn2cc(Cl)ccc2n1.c15ccc7c6c1.C7(N)=O.CO5.O46.C48 |
Cc1c(Cl)cc(NC(=O)NCCNC(=O)N(C)C)cc1Cl | 1469320 | [C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][Cl] | Cc1c(Cl)cc8cc1Cl.C23=O.C6C7.C45=O.N5(C)C.N28.N36.N47 |
CCCn1nc(C(=O)Nc2cc(Cl)ccc2OC)ccc1=O | 217462 | [C][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][Ring2][Ring1][C][=O] | n17nc6ccc1=O.c15cc(Cl)ccc14.CCC7.C36=O.N35.O4C |
Cc1cc(CCCC(=O)Nc2ccc(C(N)=O)cc2F)c(C)s1 | 1218877 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][F][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | c14ccc5cc1F.Cc1cc6c(C)s1.C6CCC3=O.C5(N)=O.N34 |
COc1cccc2c1N(C(=O)C1Cc3ccccc3C(=O)O1)CCC2 | 518219 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][C][C][Ring2][Ring1][Ring1] | c15cccc2c1N4CCC2.C16Cc2ccccc2C(=O)O1.C46=O.CO5 |
COc1ccc(-c2cc(CO)nn2CCO)c(C)c1 | 1128086 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][P] | c13ccc6c(C)c1.c16cc5nn14.C4CO.CO3.C5O |
CCN(CC)C(=O)Cc1ccc(NC(=O)C2CC3C=CC2C3)cc1 | 1110101 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][S] | c1%10ccc8cc1.C19CC2C=CC1C2.C4(=O)C%10.N467.C59=O.CC6.C7C.N58 |
Cc1cccc(OCc2nc(-c3cccnc3)no2)c1 | 23213 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16nc7no1.c17cccnc1.O45.C46 |
CC1CN(CC(=O)N2CCc3sccc3C2)CC(C)O1 | 599250 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | N14CCc2sccc2C1.CC1CN5CC(C)O1.C5C4=O |
O=C(CCNC(=O)c1cc(C2CC2)[nH]n1)Nc1ccccn1 | 601592 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17cc8[nH]n1.c16ccccn1.O=C3CC5.C47=O.C18CC1.N45.N36 |
COCCN(CC(F)(F)F)C(=O)c1ccc(-n2ccnn2)cc1 | 1734655 | [C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.C6C(F)(F)F.n18ccnn1.C4C5.N356.C37=O.CO4 |
CCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2 | 1929124 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][Ring2][C][O][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][S] | n16ncc2c1C(C4)N3CC2.c15cscn1.C35=O.CC6.O4C |
Cc1ccc(C(C)NC(=O)CCCCNC(N)=O)cc1F | 1306797 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc6cc1F.C2(=O)CCCC5.C46C.C3(N)=O.N24.N35 |
Cc1ccc(-c2noc(COc3ccccc3C(N)=O)n2)cc1 | 279419 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c15ccccc16.c18noc7n1.C6(N)=O.C47.O45 |
O=S(=O)(N1CC=C(c2ccccc2)CC1)N1CCCCCC1 | 271251 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][C][C][C][Ring1][#Branch1] | O=S(=O)(N1CC=C(c2ccccc2)CC1)N1CCCCCC1 |
Cc1ccc(C(CNCc2cccc(C#N)c2)N2CCOCC2)cc1 | 658186 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][S][C][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c17cccc(C#N)c1.Cc1ccc6cc1.N13CCOCC1.C36C4.N45.C57 |
Cc1occc1COC(=O)C1CCC(NC(=O)C2CCCC2)CC1 | 1876506 | [C][C][O][C][=C][C][=Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | C17CCC6CC1.Cc1occc19.C18CCCC1.C37=O.C48=O.C59.O35.N46 |
Cc1noc(C)c1COc1cccc(C(=O)N=c2sccn2C)c1 | 414180 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C] | C5(=O)N=c1sccn1C.Cc1noc(C)c16.c14cccc5c1.C36.O34 |
CCc1ccsc1C(=O)Nc1ccc(OC)c(OC)c1 | 659940 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c15ccc3c4c1.c17ccsc16.C26=O.CC7.N25.O3C.O4C |
CNC(=O)Cn1nnc(CO)c1-c1ccccc1Cl | 842148 | [C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n13nnc4c15.c15ccccc1Cl.C2(=O)C3.CN2.C4O |
CCN(CCO)C(=O)NC(CN1CCCC1=O)c1ccccc1 | 1224880 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N17CCCC1=O.c18ccccc1.C68C7.N245.C5CO.C23=O.CC4.N36 |
COCCCC(=O)NC(C)(C)c1nc(C)c(C)s1 | 1708894 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c15nc(C)c(C)s1.C3CCC2=O.C45(C)C.CO3.N24 |
CCC(NC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccncc1 | 1212857 | [C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc8cc1.N18CCCC1=O.c17ccncc1.CCC57.C34=O.N35.N46 |
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