SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(CNC(=O)c1ccnc(C2CCCC2)n1)c1ccncc1 | 1917894 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccnc7n1.c16ccncc1.CC6(C)C4.C17CCCC1.C35=O.N34 |
CC(C)NC(=O)CN(C)C(=O)C(C)NC(=O)c1ccccc1Cl | 1042994 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c18ccccc1Cl.C3(=O)C7C.C2(=O)C6.CC5C.N36C.C48=O.N25.N47 |
CC(C)Cc1cc(C(=O)N(CCO)Cc2ccccc2Cl)on1 | 1406662 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][N][=Ring2][Ring1][Ring1] | c18ccccc1Cl.c17cc6on1.CC(C)C7.C36=O.N345.C4CO.C58 |
CC(NC(=O)c1cn2cccnc2n1)C12CC3CC(CC(C3)C1)C2 | 828914 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C127CC3CC(CC(C3)C1)C2.c16cn2cccnc2n1.CC57.C46=O.N45 |
Cc1nn(C)c(C)c1-c1cc(C(=O)NCc2cnn(C)c2)[nH]n1 | 1541462 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][NH1][N][=Ring1][#C] | Cc1nn(C)c(C)c17.c17cc5[nH]n1.c16cnn(C)c1.C35=O.N34.C46 |
CCn1cc(CNc2cccc(OC(F)(F)F)c2)cn1 | 720261 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=N][Ring2][Ring1][C] | c15cccc3c1.n16cc7cn1.O3C(F)(F)F.CC6.C47.N45 |
COCc1nnc(NC(=O)COc2ccc(C(C)C)c(C)c2)s1 | 1821557 | [C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring2] | c16ccc9c(C)c1.c18nnc7s1.C3(=O)C5.C9(C)C.CO4.C48.N37.O56 |
Cc1ccc(-n2nc(C)c(C(=O)NC(C)C3CCCO3)n2)c(C)c1 | 1628488 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c(C)c1.n18nc6c(C)n1.C17CCCO1.C46=O.C57C.N45 |
Cc1ccc(C(C)NC(=O)c2ccc3[nH]cnc3c2)cc1 | 490171 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc2[nH]cnc2c1.Cc1ccc7cc1.C57C.C46=O.N45 |
Nc1cc(Cl)ccc1C(=O)Nc1ccc(Cl)cn1 | 330501 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Nc1cc(Cl)ccc14.c13ccc(Cl)cn1.C24=O.N23 |
O=C(NCC1CCN(c2ccc(F)cc2)C1)N1CCCC1 | 901448 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c16ccc(F)cc1.C17CCN6C1.N14CCCC1.O=C34.N35.C57 |
Cc1cccc(OCC(O)Cn2nc(-c3ccco3)oc2=O)c1 | 612329 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.n16nc7oc1=O.C4C(O)C6.c17ccco1.O45 |
Cc1cc(C)cc(NC(=O)c2cc(S(N)(=O)=O)oc2C)c1 | 1278607 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c15cc(S(N)(=O)=O)oc1C.Cc1cc4cc(C)c1.C35=O.N34 |
Cc1cccc(C2CCCN2C(=O)NCCC(=O)N2CCCC2)c1 | 774408 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.C17CCCN13.C6CC5=O.N15CCCC1.C34=O.N46 |
COCCn1cc(C(=O)NC2CCCCc3ccccc32)ccc1=O | 1863497 | [C][O][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | N4C1CCCCc2ccccc21.n17cc6ccc1=O.C5C7.C46=O.CO5 |
CCC(NC(=O)NC1CCCC1)c1ccc(Cl)cc1 | 252256 | [C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C15CCCC1.CCC46.C23=O.N24.N35 |
COC1CCCC(OC(=O)COc2cccc(C(C)=O)c2)C1 | 923932 | [C][O][C][C][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | C15CCCC6C1.c17cccc8c1.C3(=O)C4.C8(C)=O.CO5.O36.O47 |
CCc1nc(CSc2nc3ccccc3c3nc(C)nn23)cs1 | 402462 | [C][C][C][=N][C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][N][Ring1][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | c17nc2ccccc2c2nc(C)nn12.c15nc6cs1.CC5.C46.S47 |
Cc1c(F)cccc1NC(=O)CSc1nnc(C(C)(C)C)n1N | 337626 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N] | Cc1c4cccc1F.c16nnc5n1N.C2(=O)C3.C5(C)(C)C.N24.S36 |
Cc1c(CN(CC(C)C)CC(O)c2ccc(F)cc2)cc(C#N)n1C | 1921272 | [C][C][=C][Branch2][Ring1][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][#Branch1][C] | Cc1c6cc(C#N)n1C.c17ccc(F)cc1.C4C(C)C.C5C7O.N345.C36 |
COc1cccc(OS(=O)(=O)c2ccccc2OC)c1 | 628267 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][C] | O4S(=O)(=O)c1ccccc15.c13cccc4c1.CO3.O5C |
Cc1cc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)ccn1 | 1056271 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N][=C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc5ccn1.c18ccccc1Cl.c16cnn7c1.C46=O.N45.C78 |
O=C(c1cc(-c2ccccc2)no1)N1CCc2ccccc21 | 443486 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c14cc5no1.c15ccccc1.O=C34 |
C#CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 | 819199 | [C][#C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P] | S5(=O)(=O)c1ccc(C)cc1C.C16CCN5CC1.C#CC4.C36=O.O34 |
Cc1nccn1-c1ccc(NC(=O)c2cc(C(C)C)on2)cc1 | 1752351 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][C][=C][Ring1][P] | c17ccc4cc1.Cc1nccn17.c15cc6on1.C35=O.C6(C)C.N34 |
CCCCOC(=O)Cn1nnc(-c2ccsc2)n1 | 935226 | [C][C][C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | n15nnc6n1.c16ccsc1.CCCC4.C3(=O)C5.O34 |
CCOc1ncnc(Nc2ccc(C)c(Cl)c2)c1N | 537754 | [C][C][O][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][N] | c14ncnc5c1N.c16ccc(C)c(Cl)c1.CC3.O34.N56 |
O=C(Nc1ccc(Cl)cc1)Nc1cccc(N2CCCC2=O)c1 | 1773362 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15ccc(Cl)cc1.c16cccc7c1.N17CCCC1=O.O=C34.N35.N46 |
O=C(NCc1cnn(Cc2ccccc2)c1)c1nccc2ccccc12 | 1849316 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15nccc2ccccc12.c17cnn6c1.c18ccccc1.O=C35.N34.C47.C68 |
CN(C)C(=O)c1ccc(CN2CCCC2Cc2ccccc2Cl)[nH]1 | 1430044 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][Ring2][Ring1][Ring1] | c18ccccc1Cl.c15ccc7[nH]1.N14CCCC16.CN3C.C35=O.C47.C68 |
CC(NC(=O)c1cc(-c2cccs2)n[nH]1)c1nnc2ccccn12 | 1199616 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15cc7n[nH]1.c17cccs1.CC46.C35=O.N34 |
CC(C)N(C)C(=O)CSc1nnc(-c2cccs2)n1C | 651296 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C] | c16nnc7n1C.c17cccs1.C3(=O)C5.CC4C.N34C.S56 |
COc1ccccc1NC(=O)C1CN(Cc2ccccc2)CCO1 | 1178750 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | c14ccccc16.C17CN5CCO1.c18ccccc1.C37=O.CO4.N36.C58 |
CNC(=O)NCC(=O)Nc1ccc(C)cc1OCC(F)(F)F | 1336595 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c18ccc(C)cc16.C5C(F)(F)F.C7C4=O.C23=O.CN2.N37.N48.O56 |
CCCCOc1ccc(NC(=O)c2cccs2)cn1 | 1812368 | [C][C][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][=C] | c15ccc6cn1.c17cccs1.CCCC4.C37=O.O45.N36 |
CC(C)(NC(=O)c1ccnnc1)c1ccc(F)cc1Cl | 1915449 | [C][C][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.c14ccnnc1.CC35C.C24=O.N23 |
CCCCN(Cc1sccc1C)C(=O)c1nnc2n1CCCC2 | 758484 | [C][C][C][C][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c16nnc2n1CCCC2.c17sccc1C.CCCC4.N345.C36=O.C57 |
CC(=O)Nc1nc(C2CCN(C(=O)c3cnccn3)CC2)cs1 | 1027748 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][S][Ring2][Ring1][Ring1] | C18CCN5CC1.c16nc8cs1.c17cnccn1.CC4=O.C57=O.N46 |
CCOC(=O)c1cn[nH]c1NCc1ccc(C)s1 | 1264692 | [C][C][O][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c16cn[nH]c15.c17ccc(C)s1.C26=O.CC3.O23.N45.C47 |
CCn1c(C)cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c1C | 771072 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][=C][Ring2][Ring1][Branch1][C] | n18c(C)cc7c1C.c15ccc6cn1.N16CCOCC1.C47=O.CC8.N45 |
CN(C)c1nc(N)nc(COC(=O)c2cccnc2-n2cncn2)n1 | 360160 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | c15nc7nc(N)n1.c16cccnc18.n18cncn1.CN5C.C36=O.C47.O34 |
CCCS(=O)(=O)N(C)CC(=O)NCc1sccc1C | 1368843 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C] | CCCS5(=O)=O.c16sccc1C.C3C2=O.N35C.N24.C46 |
CC(Sc1nnc(-c2cccs2)n1N)C(=O)NC1CCCC1 | 94619 | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c16nnc7n1N.CC4C3=O.c17cccs1.C15CCCC1.S46.N35 |
CCCn1c(C)nnc1SCC(=O)Nc1cc(Cl)ccc1F | 1344639 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c14cc(Cl)ccc1F.n15c6nnc1C.C3C2=O.CCC5.S36.N24 |
Cc1occc1C(=O)N1CC(C(=O)N2CCCC2)CC2OCCC21 | 1492330 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][O][C][C][C][Ring1][Branch1][Ring1][S] | N13CC5CC2OCCC21.Cc1occc16.N14CCCC1.C36=O.C45=O |
Cc1ccc(CNC(=O)COc2cccc3ccc(C)nc23)cc1 | 268826 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c16cccc2ccc(C)nc12.Cc1ccc8cc1.C4(=O)C5.C78.N47.O56 |
CS(=O)(=O)NCCSc1nnnn1Cc1ccccc1 | 957447 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnnn15.c16ccccc1.CS4(=O)=O.C2C3.N24.S37.C56 |
CN(C)C(=O)c1ccc(CNC(=O)c2c[nH]c3cccc(F)c23)cc1 | 1381058 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18c[nH]c2cccc(F)c12.c17ccc9cc1.CN4C.C47=O.C58=O.C69.N56 |
O=C(NCC(O)c1ccc2c(c1)CCC2)c1ccco1 | 706768 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16ccc2c(c1)CCC2.c15ccco1.C4C6O.O=C35.N34 |
O=C(Nc1cnn(Cc2ccccc2)c1)N1CCN(CCO)CC1 | 1735492 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | N14CCN5CC1.c16cnn7c1.c18ccccc1.O=C34.C5CO.N36.C78 |
Cc1nn(C)cc1NC(=O)c1c(Cl)cnn1C | 62573 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=N][N][Ring1][=Branch1][C] | Cc1nn(C)cc13.c14c(Cl)cnn1C.C24=O.N23 |
Cc1ccc(CNC(=O)C2COc3ccc(F)cc3C2)cc1 | 1378537 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C16COc2ccc(F)cc2C1.Cc1ccc7cc1.C46=O.C57.N45 |
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1 | 22028 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][C][C][Ring1][Ring1] | c15ccc(S4(=O)=O)cc1.c16ccccc1.O=C37.C17CC1.N35.N46 |
O=C(c1ncn2c(=O)n(Cc3ccccc3)nnc12)N1CCOCC1 | 177549 | [O][=C][Branch2][Ring1][N][C][N][=C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=Ring1][P][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c15ncn2c(=O)n6nnc12.c17ccccc1.N14CCOCC1.O=C45.C67 |
CCOC(=O)C1N=C(CCc2ccccc2)OC1=O | 1114886 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][=O] | C15N=C(CC6)OC1=O.c16ccccc1.C35=O.CC4.O34 |
CCN(C)c1nc2ccccc2c2nnc(-c3ccco3)n12 | 526127 | [C][C][N][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring2][Ring1][C][Ring1][#Branch2] | c15nc2ccccc2c2nnc6n12.c16ccco1.N45C.CC4 |
CCOC(=O)CCCNC(=O)c1cc(F)cc(F)c1 | 959814 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c16cc(F)cc(F)c1.C2(=O)CCC5.C36=O.CC4.O24.N35 |
Cc1csc(NC(=O)c2nnn(-c3ccccc3)n2)n1 | 1704773 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1csc5n1.c16nnn7n1.c17ccccc1.C46=O.N45 |
COCc1nc(C)c(C(=O)Nc2nn(C(C)(C)C)cc2C#N)s1 | 1913159 | [C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][#N][S][Ring2][Ring1][Ring2] | c15nn7cc1C#N.c18nc(C)c6s1.C7(C)(C)C.C36=O.CO4.C48.N35 |
Cc1ccc(Cn2nnc(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 | 199133 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][N][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.n17nnc6c1N.c15ccc(Cl)cc1.C46=O.C78.N45 |
Cc1nc(CN(C)C(=O)NCCNC(=O)C(C)C)cs1 | 686822 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][S][Ring2][Ring1][Ring1] | Cc1nc8cs1.C4(=O)C(C)C.N25C.C23=O.C6C7.C58.N36.N47 |
CNC(=O)C1CCN(S(=O)(=O)N2CCC(C(C)(C)C)CC2)CC1 | 1408534 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | C14CCN(S(=O)(=O)N2CCC5CC2)CC1.C5(C)(C)C.C34=O.CN3 |
CCCCn1nccc1NC(=O)c1cccc(NC(=O)OC)c1 | 1717175 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Ring1][O] | c17cccc6c1.n18nccc15.CCCC8.C37=O.C24=O.N35.N46.O2C |
CCCn1nc(C(=O)N2CCNC(=O)C2)ccc1=O | 365662 | [C][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Ring1][#C][=O] | n15nc4ccc1=O.N13CCNC(=O)C1.CCC5.C34=O |
CCOC(=O)C(C)(C)C(C(C)C)N1CCOCC1 | 432017 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)C(C)(C)C4C(C)C.N14CCOCC1.CC3.O23 |
CCCc1nc(CN(CC)C(=O)c2ccncc2Cl)no1 | 1679391 | [C][C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=N][O][Ring2][Ring1][C] | c16ccncc1Cl.c17nc8no1.CCC7.N345.C36=O.C48.C5C |
CC(=O)c1cc(Br)c(F)cc1OCCCO | 1556726 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][C][C][O] | c14cc(Br)c(F)cc13.C2CCO.CC4=O.O23 |
COC(=O)NCC(=O)N(C)Cc1cnc(C)s1 | 664412 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c17cnc(C)s1.C5C4=O.C23=O.N46C.CO2.N35.C67 |
Cc1ccc(NC(=O)C(C)OCc2ccccc2)cc1-n1cnnn1 | 379661 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc6cc18.c17ccccc1.C3(=O)C4C.n18cnnn1.N36.O45.C57 |
O=S(=O)(NCCN1CCOCC1)c1ccccc1C(F)(F)F | 318031 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=S4(=O)c1ccccc15.N13CCOCC1.C5(F)(F)F.C2C3.N24 |
Cn1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C(C)(C)C)n1 | 1427464 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | c15ccc2c(c1)NC(=O)CO2.Cn1cc6c7n1.C7(C)(C)C.C46=O.N45 |
Cc1c(C(=O)N2CCCC2c2ccco2)cnn1-c1ccncc1 | 1392542 | [C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c4cnn15.N13CCCC16.c15ccncc1.c16ccco1.C34=O |
CCS(=O)(=O)NCCCNC(=O)c1scnc1C | 727016 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c16scnc1C.CCS5(=O)=O.C3CC4.C26=O.N35.N24 |
COc1cc(C)c(C(=O)N2CCNC(=O)C2(C)C)cc1OC | 1298817 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][C][O][C] | c14cc(C)c6cc15.N13CCNC(=O)C1(C)C.C36=O.CO4.O5C |
CCOCC(=O)N1c2ccccc2CC1C(=O)NC | 204448 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C] | N13c2ccccc2CC17.C6C3=O.C47=O.CC5.O56.N4C |
CC(C)CCNC(=O)N1CCC(CN2CCOCC2)CC1 | 471229 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCC7CC1.N16CCOCC1.CC(C)CC5.C34=O.N35.C67 |
CC(=O)c1sc(NC(=O)C2CC3CCC2C3)nc1C | 1226 | [C][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=N][C][=Ring1][#C][C] | c16sc5nc1C.C17CC2CCC1C2.CC6=O.C47=O.N45 |
CC1=NC(c2ccc(F)cc2)=CC1C(=O)NCc1ccccn1 | 1853511 | [C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC1=NC(c2ccc(F)cc2)=CC15.c16ccccn1.C35=O.N34.C46 |
O=C(NCc1cccnc1OCC(F)(F)F)Nc1cccnc1 | 616423 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18cccnc15.c17cccnc1.C4C(F)(F)F.O=C23.N26.C68.O45.N37 |
Cc1c(C(=O)N2CC3CC(O)C(O)CC3C2)sc2ccccc12 | 976671 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][Ring1][Branch2][C][Ring1][O][S][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | N14CC2CC(O)C(O)CC2C1.Cc1c5sc2ccccc12.C45=O |
Cc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1-n1cnnn1 | 523323 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][Ring1][P][N][C][=N][N][=N][Ring1][Branch1] | Cc1ccc6cc17.c15nnc8s1.n17cnnn1.C46=O.C18CC1.N45 |
O=C(C1CC1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1 | 224860 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][Branch1][S][C][NH1][N][=C][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCC5CC1.c15[nH]ncc16.c16ccncc1.O=C34.C14CC1 |
C=C(C)CN(CC)C(=O)NC(C)c1ccc(-n2ccnc2)cc1 | 581276 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c18ccc9cc1.n19ccnc1.C=C(C)C5.N356.C34=O.C78C.C6C.N47 |
CC(C)C(O)C(C)(C)CNC(=O)Nc1ccc([S+](C)[O-])cc1 | 1480913 | [C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][=C][Ring1][=Branch2] | CC(C)C(O)C(C)(C)C4.c15ccc([S+](C)[O-])cc1.C23=O.N24.N35 |
CCOC(=O)NC1CCN(C(=O)c2ccc(C(C)=O)cc2)CC1 | 1455913 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][P] | C17CCN5CC1.c18ccc9cc1.C34=O.C58=O.C9(C)=O.CC6.O36.N47 |
COc1cc(S(N)(=O)=O)c(OC)cc1Br | 548486 | [C][O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br] | c12cc(S(N)(=O)=O)c3cc1Br.CO2.O3C |
COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1OC | 1614275 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc7cc15.c16ccccc18.N18CCCC1=O.C37=O.CO4.N36.O5C |
Cn1cccc(NC(=O)NCCc2cccc(O)c2)c1=O | 1022194 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1cccc6c1=O.c17cccc(O)c1.C34=O.C5C7.N36.N45 |
Cn1cccc1C(=O)NCCNC(=O)C1CC=CCC1 | 1624671 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1] | Cn1cccc16.C17CC=CCC1.C26=O.C4C5.C37=O.N24.N35 |
Cc1nc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c(C)s1 | 1317515 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c16cc2cc(Cl)ccc2[nH]1.Cc1nc7c(C)s1.C46=O.C57.N45 |
CCC(OC)C(=O)Nc1ccc(N(C)C(C)C)c(F)c1 | 689548 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][N] | c15ccc6c(F)c1.CCC3C2=O.N46C.C4(C)C.O3C.N25 |
CCCN(CC1CC1)C(=O)Nc1ccc(C(=O)NCC)cc1 | 633058 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][O] | c18ccc9cc1.CCC5.N256.C1%10CC1.C23=O.C49=O.C6%10.N38.N47.C7C |
COc1ccc(-c2cc(C#N)c(=O)n(CC(C)C)n2)cc1 | 1244219 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15cc(C#N)c(=O)n4n1.c13ccc5cc1.C4C(C)C.CO3 |
COc1c(C)cnc(CNC(=O)NCc2ccc(F)c(C)c2)c1C | 726371 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1][C] | c15c(C)cnc8c1C.c19ccc(F)c(C)c1.C34=O.CO5.C68.N36.N47.C79 |
CC(CC(O)c1ccccc1)NC(=O)c1cccc2cccnc12 | 1275239 | [C][C][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2cccnc12.CC4CC6O.c16ccccc1.C35=O.N34 |
Nc1ccccc1CC(=O)NCCCc1ccccc1 | 325755 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ccccc14.c15ccccc1.C4C2=O.C3CC5.N23 |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2ncsc2c1 | 288456 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.C3(=O)C5C7.c17ccccc1.C46=O.CO3.N45 |
Cc1c(C)n2c(SCc3ccccc3)nnc2[nH]c1=O | 1770175 | [C][C][=C][Branch1][C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][NH1][C][Ring2][Ring1][C][=O] | Cc1c(C)n2c6nnc2[nH]c1=O.c15ccccc1.S46.C45 |
CCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCC2C)c1 | 927848 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16cccc(S5(=O)=O)c1.N15CCCCC1C.CCC4.N34C.C36=O |
CC(=O)NC1(c2ccccc2)CCN(C(C)=O)CC1 | 43911 | [C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#C] | C156CCN4CC1.c16ccccc1.CC3=O.C4(C)=O.N35 |
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