SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ccc(-n2nnnc2CNC(=O)c2cccs2)cc1 | 347813 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.n19nnnc18.c17cccs1.C37=O.CC4.O45.C68.N36 |
CNC(=O)C1CN(C(=O)Cc2ccccc2)CCO1 | 1028834 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][#C] | C15CN4CCO1.c16ccccc1.C4(=O)C6.C35=O.CN3 |
COc1ccccc1N1CCN(Cc2nnc(C)o2)CC1=O | 1916752 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][=N][=O] | N16CCN4CC1=O.c13ccccc16.c15nnc(C)o1.CO3.C45 |
CCOC(=O)N1CCN(C(=O)CCc2ccc(CC)cc2)CC1 | 205454 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17ccc8cc1.C5(=O)CC7.C34=O.CC6.O36.C8C |
CS(=O)(=O)N1CCN(CCNC(=O)C2CCC2)CC1 | 1656380 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][#C] | N16CCN4CC1.CS6(=O)=O.C17CCC1.C4C5.C37=O.N35 |
Cc1ccc(C(=O)Nc2c(C)cc(-n3cnnc3)cc2C)cc1C | 1009893 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][=C][Ring2][Ring1][=Branch1][C] | c15c(C)cc7cc1C.Cc1ccc6cc1C.n17cnnc1.C46=O.N45 |
CCc1cc2c(=O)n(CC(=O)c3ccc(F)c(F)c3)cnc2s1 | 184955 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c16cc2c(=O)n5cnc2s1.c14ccc(F)c(F)c1.C5C4=O.CC6 |
CC(C)NC(=O)CCOC(=O)c1ccc(Br)c(N)c1 | 744143 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][N][=C][Ring1][Branch2] | c16ccc(Br)c(N)c1.C3(=O)CC4.CC5C.C26=O.N35.O24 |
O=C(CNC(=O)c1cccs1)Nc1cccc(Br)c1 | 169381 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.c16cccs1.O=C2C4.C36=O.N34.N25 |
O=C(Nc1ccccc1F)N(CCO)C1CCCC1 | 571255 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][Branch1] | c15ccccc1F.C16CCCC1.O=C23.N346.C4CO.N25 |
O=C(NC1(C(F)(F)F)CCCCC1)c1nccn2ccnc12 | 1458090 | [O][=C][Branch2][Ring1][Ring2][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][#Branch2][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1] | c15nccn2ccnc12.C146CCCCC1.C6(F)(F)F.O=C35.N34 |
NC(=O)c1csc(C(=O)NC2CCOc3c(Cl)cccc32)c1 | 759838 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | N4C1CCOc2c(Cl)cccc21.c16csc5c1.NC6=O.C45=O |
Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1C | 1587233 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc8cc1C.N18CC6CC1=O.c17cccs1.C46=O.N45.C57 |
CCCc1nnc(NC(=O)c2ccccc2OC)s1 | 1804686 | [C][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring1][S] | c16ccccc14.c17nnc5s1.CCC7.C36=O.N35.O4C |
COc1ccnc(NC(=O)c2sc(C3CCCC3)nc2C)c1 | 1371071 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccnc6c1.c17sc8nc1C.C18CCCC1.C47=O.CO5.N46 |
COC(=O)c1cccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 | 1742527 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16[nH]c(C)c8c1C.c17cccc9c1.C37=O.C9C5.C46=O.C8(C)=O.CO3.N45 |
CC(C)n1nccc1C(=O)Nc1nnc(-c2ccnn2C)o1 | 510916 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][O][Ring1][O] | n16nccc15.c14nnc7o1.c17ccnn1C.CC6C.C35=O.N34 |
CN(C)C(=O)C(Sc1nnnn1C(C)(C)C)c1ccccc1 | 1616421 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnnn14.c15ccccc1.C2(=O)C35.C4(C)(C)C.CN2C.S36 |
CCN(C(=O)c1cc(N)ccn1)c1ccccc1F | 722137 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15cc(N)ccn1.c14ccccc1F.N234.C25=O.CC3 |
CCSc1nnc(NC(=O)c2cc3ccccc3o2)s1 | 1597413 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring1][P] | c17cc2ccccc2o1.c18nnc6s1.C47=O.CC5.S58.N46 |
Cc1ccc(C(C)NC(=O)NCc2ccncc2)cc1F | 1292950 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc7cc1F.c18ccncc1.C57C.C34=O.N35.N46.C68 |
CNc1ncccc1C(=O)NCCS(=O)(=O)N(C)C | 1759482 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c15ncccc16.C3CS4(=O)=O.C26=O.N4(C)C.CN5.N23 |
Cn1cnc(-c2cccc(NC(=O)NCC(O)c3ccccc3)c2)n1 | 1562159 | [C][N][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c19cccc7c1.Cn1cnc9n1.c18ccccc1.C6C8O.C45=O.N47.N56 |
O=C(NCC1(c2ccccc2)CCC1)c1ccncc1 | 211648 | [O][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1.c15ccncc1.C167CCC1.O=C35.N34.C46 |
COc1ccccc1C(=O)OCC(=O)NCc1cccc(Cl)c1 | 106550 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15ccccc17.c18cccc(Cl)c1.C4C3=O.C27=O.CO5.O24.N36.C68 |
CCn1cc(CN2CCN(C(=O)c3ccc(OC)cc3)CC2)cn1 | 1004774 | [C][C][N][C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | N16CCN4CC1.c17ccc5cc1.n18cc9cn1.C47=O.CC8.C69.O5C |
COCc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)o1 | 1535385 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][O][Ring2][Ring1][Ring1] | N14CCN6CC1.c18ccc7o1.c19cccs1.C47=O.CO5.C58.C69 |
Cc1ccccc1NC(=O)c1cccc(-c2nnnn2C)c1 | 545645 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N] | Cc1ccccc14.c15cccc6c1.c16nnnn1C.C35=O.N34 |
CCc1cc(NC(CC)c2nccs2)n2nccc2n1 | 1033216 | [C][C][C][C][=C][Branch1][=C][N][C][Branch1][Ring1][C][C][C][=N][C][=C][S][Ring1][Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][C] | c15cc4n2nccc2n1.c16nccs1.C36CC.CC5.N34 |
COCC(=O)N1CCN(Cc2cc(Cl)cc3cccnc23)CC1 | 1693771 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c17cc(Cl)cc2cccnc12.N14CCN6CC1.C5C4=O.CO5.C67 |
COC(=O)c1cc(F)c(C)c(NCc2nnc(C(C)(C)C)o2)c1 | 1289275 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16cc5c(C)c(F)c1.c17nnc8o1.C8(C)(C)C.C36=O.CO3.N45.C47 |
c1csc(CNc2c3c(nc4ncnn24)CCC3)c1 | 346457 | [C][=C][S][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c16c2c(nc3ncnn13)CCC2.c1csc7c1.C57.N56 |
COc1cccc(-c2n[nH]c3c2C(c2cccnc2)N(C)C3=O)c1 | 1776035 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O][=C][Ring2][Ring1][=Branch1] | c15n[nH]c2c1C(c1cccnc1)N(C)C2=O.c14cccc5c1.CO4 |
CCOC(=O)COC(=O)C1CC=CCC1c1nc2ccccc2s1 | 1060355 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c18nc2ccccc2s1.C17CC=CCC18.C3(=O)C6.C47=O.CC5.O35.O46 |
CCc1nc2ccccc2n1CC(=O)NCc1ccccc1COC | 381250 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C] | c17nc2ccccc2n16.c18ccccc19.C6C3=O.CC7.N35.C58.C49.O4C |
CCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1 | 1783450 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][S][Ring1][=C] | c16cc(C)ccc14.c15nc6cs1.CCC3=O.N35.O4C |
Cn1c(CCCNc2ncccn2)nc2ccccc21 | 1237068 | [C][N][C][Branch1][=N][C][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c5nc2ccccc21.c14ncccn1.C5CC3.N34 |
CC(OCC1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1 | 1921879 | [C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=C][C][=C][NH1][Ring1][Branch1] | C18CCN3C1.c17ccc[nH]1.C6(C)(C)C.CC47.C23=O.O45.C58.O26 |
CC(=O)N1CCC(C(=O)Nc2nc(C3CC3)cs2)CC1 | 383741 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][C][Ring1][P] | N14CCC7CC1.c16nc8cs1.CC4=O.C57=O.C18CC1.N56 |
COc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)cc1 | 72944 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c16nc8cs1.c18cccs1.C7C4=O.CO5.N46 |
CCc1noc(CC)c1CNC(=O)c1cnc2c(c1)c(C)nn2C | 1729125 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c15cnc2c(c1)c(C)nn2C.c16noc7c18.C35=O.CC6.C7C.C48.N34 |
CCCn1ccnc1SCC(=O)Nc1ccc2c(c1)CCC2 | 132609 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.n16ccnc17.C4C3=O.CCC6.S47.N35 |
CN(C)Cc1n[nH]c(=O)n1-c1ccc2ccccc2c1 | 888603 | [C][N][Branch1][C][C][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c14n[nH]c(=O)n15.CN3C.C34 |
O=C(c1cccc(F)c1)N1C2CCC1CC(O)(c1cccnc1F)C2 | 1024814 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][Ring1][#C] | N13C2CCC1CC5(O)C2.c14cccc(F)c1.c15cccnc1F.O=C34 |
CCC(CCO)NC(=O)Nc1cc(OC)ccc1Cl | 1164533 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Cl] | c16cc4ccc1Cl.CCC5CCO.C23=O.N25.N36.O4C |
Cn1c(=O)c(SCC(=O)NCc2cccs2)nc2cccnc21 | 446258 | [C][N][C][=Branch1][C][=O][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c(=O)c7nc2cccnc21.c16cccs1.C5C3=O.S57.N34.C46 |
CCCC(=O)Nc1c(C(=O)N(C)C)nn(C)c1C | 1013491 | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][O][C] | c14c5nn(C)c1C.CCCC2=O.C35=O.N3(C)C.N24 |
Cc1nc(NC(=O)c2c(C)noc2C)sc1C | 187488 | [C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][C][=Ring1][#C][C] | Cc1nc4sc1C.c15c(C)noc1C.C35=O.N34 |
O=C(CSc1ccccc1)Nc1nc2c(s1)CCC2 | 36502 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c15nc2c(s1)CCC2.c16ccccc1.O=C3C4.S46.N35 |
COc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c(F)c1 | 198036 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c16ccc9c(F)c1.c17cccc%10c1.C49=O.C5%10=O.C18CC1.CO6.N47.N58 |
CCc1cccc2c1OCC(N(C)Cc1ccccc1)C2O | 837691 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][O] | c15cccc2c1OCC4C2O.c16ccccc1.N34C.CC5.C36 |
Cn1cc(C(=O)N2CCN(CC(C)(C)O)CC2)cn1 | 957649 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][O][C][=N][Ring2][Ring1][C] | N13CCN4CC1.Cn1cc5cn1.C4C(C)(C)O.C35=O |
Cc1nc(-c2ccco2)ccc1C(=O)NC1(C#N)CCCC1 | 942985 | [C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1] | Cc1nc6ccc15.C14(C#N)CCCC1.c16ccco1.C35=O.N34 |
O=C(Cc1ccc2ccccc2c1)NCc1nc2ccccc2[nH]1 | 187767 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16ccc2ccccc2c1.c15nc2ccccc2[nH]1.O=C3C6.N34.C45 |
CCC(NC(=O)Cc1cccc(O)c1)c1cccs1 | 1662406 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c15cccc(O)c1.c14cccs1.CCC34.C2(=O)C5.N23 |
COc1ccc(Cc2nc3cc(OC)c(OC)cc3[nH]2)cc1OC | 792037 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O][C] | c18nc2cc5c6cc2[nH]1.c14ccc9cc17.CO4.C89.O5C.O6C.O7C |
CC(C)Oc1ccc(CNC(=O)c2n[nH]c3ccccc23)cc1 | 608650 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18n[nH]c2ccccc12.c16ccc9cc1.CC5C.C48=O.O56.C79.N47 |
CCOC(=O)C(C)(C)n1nc(C#N)cc1-c1ccco1 | 1128933 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | n14nc(C#N)cc15.C2(=O)C4(C)C.c15ccco1.CC3.O23 |
O=C(Cc1cccs1)NCc1nnnn1-c1ccc(Cl)cc1 | 196042 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c15nnnn16.c14cccs1.O=C2C4.N23.C35 |
COc1ccccc1CC(C)NC(=O)NCC1CC1C | 675268 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C] | c14ccccc18.C8C5C.C17CC1C.C23=O.CO4.N25.N36.C67 |
CCCCOc1ccc(S(=O)(=O)n2ccnc2)cc1C | 178446 | [C][C][C][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=C][C] | c14ccc(S(=O)(=O)n2ccnc2)cc1C.CCCC3.O34 |
COCc1oc(-c2ccc(OC)c(C(C)C)c2)cc1CO | 1144479 | [C][O][C][C][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][O][=C][C][=Ring1][S][C][O] | c18ccc4c6c1.c15oc8cc17.C6(C)C.CO3.C35.O4C.C7O |
CSc1cc(C(=O)Nc2ccc(C)cc2O)ccn1 | 1546509 | [C][S][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][=C][C][=N][Ring1][P] | c14ccc(C)cc1O.c16cc5ccn1.C35=O.CS6.N34 |
Cc1cc(C(O)CNC(=O)Cc2ccc(F)cc2)ccc1F | 713513 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] | Cc1cc5ccc1F.c16ccc(F)cc1.C5(O)C4.C3(=O)C6.N34 |
Cc1cn(-c2ccc(C(=O)c3ccc(-n4cnc(C)c4)cc3)cc2)cn1 | 1518769 | [C][C][=C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][=Branch2] | c17ccc5cc1.c16ccc8cc1.Cc1cn7cn1.n18cnc(C)c1.C56=O |
Cc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)cc1C | 210057 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.c17ccccc15.N15CCOCC1.C36=O.N34C.C47 |
CC1(C)CN(Cc2cccc3cccnc23)CCO1 | 1092574 | [C][C][Branch1][C][C][C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][O][Ring2][Ring1][C] | c15cccc2cccnc12.CC1(C)CN4CCO1.C45 |
CCOC(=O)c1ccccc1NC(=O)c1ccnc(-n2cncn2)c1 | 811107 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | c17ccccc16.c18ccnc9c1.n19cncn1.C37=O.C48=O.CC5.O35.N46 |
COc1ccc(CCN(C)C(=O)CCC#N)cc1F | 787206 | [C][O][C][=C][C][=C][Branch1][#C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][#N][C][=C][Ring1][S][F] | c13ccc5cc1F.C2(=O)CCC#N.C5C4.N24C.CO3 |
CC1CCCC(OC(=O)C2COc3ccccc3O2)C1 | 1539511 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | C16COc2ccccc2O1.CC1CCCC5C1.C46=O.O45 |
Cc1nc(C)c(C(=O)N2CCC(C(=O)N(C)C)CC2)s1 | 747846 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | Cc1nc(C)c5s1.N13CCC6CC1.C35=O.C46=O.N4(C)C |
CN1C(=O)COc2ccc(C(O)C(=O)NC3CC3)cc21 | 1118229 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][Ring2][Ring1][Ring1] | CN1C(=O)COc2ccc6cc21.C6(O)C4=O.C15CC1.N45 |
CCCC1CN(C(=O)c2cc(NC(=O)CC)ccc2O)CCO1 | 1331032 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Ring1][O][O][C][C][O][Ring2][Ring1][Ring2] | c16cc5ccc1O.C17CN3CCO1.C4(=O)CC.CCC7.C36=O.N45 |
CCn1cc(CN(Cc2cccc(F)c2)CC2CCCO2)c(C)n1 | 260602 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | n16cc8c(C)n1.c19cccc(F)c1.C17CCCO1.N345.CC6.C38.C49.C57 |
C#CCn1c(CNC(=O)C2CC2)nc2ccccc21 | 521470 | [C][#C][C][N][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n16c7nc2ccccc21.C#CC6.C35=O.C15CC1.C47.N34 |
COc1ccc(CCC(=O)NCc2ccoc2)cc1Br | 612523 | [C][O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][P][Br] | c14ccc6cc1Br.C6CC3=O.c17ccoc1.CO4.N35.C57 |
Cc1ccc(NC(=O)c2nc3ccc(N)cc3s2)cc1C | 1100068 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C] | c16nc2ccc(N)cc2s1.Cc1ccc5cc1C.C46=O.N45 |
CCOc1ccccc1NC(=O)Cc1nc2ccc(C)cc2c(=O)[nH]1 | 1150609 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N] | c17nc2ccc(C)cc2c(=O)[nH]1.c15ccccc16.C3(=O)C7.CC4.O45.N36 |
CCNC(=O)c1cc2c(ccc3ccccc32)oc1=O | 1817286 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][Ring1][=C][=O] | c16cc2c(ccc3ccccc32)oc1=O.C46=O.CC5.N45 |
Cc1nncn1CCNC(=O)C1(Cc2ccccc2)CC2CCC1C2 | 1237883 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][=N][C][Ring1][Branch1] | C157CC2CCC1C2.Cc1nncn16.c18ccccc1.C6C4.C35=O.N34.C78 |
CSc1ccc(NC(=O)COc2ccc(C(C)=O)cc2)cc1 | 192773 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.c15ccc7cc1.C3(=O)C4.C7(C)=O.CS8.N36.O45 |
CC(C)OC(=O)c1sc2nc(-c3cccnc3)ccc2c1N | 33072 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Ring1][#C][N] | c16sc2nc7ccc2c1N.c17cccnc1.CC5C.C46=O.O45 |
COc1ccc(COC(=O)Cc2c(C)nn(C)c2C)cc1OC | 1876436 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc7cc16.c18c(C)nn(C)c1C.C3(=O)C8.CO5.C47.O34.O6C |
CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 | 504969 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15ncccc16.C3(=O)C4.CN3.S45 |
COC(=O)Cc1ccccc1NC(=O)c1scnc1C1CC1 | 1355875 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c16ccccc14.c15scnc17.C2(=O)C6.C35=O.C17CC1.CO2.N34 |
Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2ccc(F)cc2)n1 | 400440 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc6n7n1.c15ccc(F)cc1.c17ccc(F)cc1.C3(=O)C4.N36.O45 |
Cc1nc(CNC(=O)Cc2ccccc2Br)cs1 | 987626 | [C][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][S][Ring1][P] | c16ccccc1Br.Cc1nc5cs1.C3(=O)C6.C45.N34 |
Cc1oc(-c2cccs2)nc1CC(=O)N(C)CC(=O)N(C)C | 759325 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1oc7nc16.c17cccs1.C6C3=O.C5C4=O.N35C.N4(C)C |
CC(C)=CCCC1(C)CCC(=O)N(Cc2cc(C)nn2C)C1 | 1403572 | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][S] | C16(C)CCC(=O)N4C1.c15cc(C)nn1C.C=3CC6.CC=3C.C45 |
CC(CC(O)c1ccccc1)NC(=O)Cc1c(F)cccc1F | 1364238 | [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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.CC3CC4O.c14ccccc1.C2(=O)C5.N23 |
COCCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1Cl | 760031 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][Cl] | c17ccc6cc1Cl.C3(=O)C(C)(C)C.C4C5.C27=O.CO4.N25.N36 |
CS(=O)(=O)Nc1cccc(C(=O)NCc2cccnc2)c1 | 1613104 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S] | c16cccc7c1.c18cccnc1.CS5(=O)=O.C37=O.N56.N34.C48 |
CCCN1C(=O)CN(c2ccccc2)C(=O)C1c1cccs1 | 874581 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | N13C(=O)CN4C(=O)C15.c14ccccc1.c15cccs1.CCC3 |
Cc1c(Cl)cccc1NC(=O)NCC1CCCCO1 | 676257 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][=Branch1] | Cc1c5cccc1Cl.C16CCCCO1.C23=O.N25.N34.C46 |
O=C(c1ccccc1)N1CCC2(CCN2c2ncccn2)C1 | 1495641 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][C][N][Ring1][Ring2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N13CCC2(CCN24)C1.c15ccccc1.c14ncccn1.O=C35 |
c1cnn(CCSc2nnc(NC3CCCCC3)s2)c1 | 699737 | [C][C][=N][N][Branch2][Ring1][=Branch1][C][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][N][C][=Ring2][Ring1][Ring2] | c18nnc5s1.C16CCCCC1.c1cnn7c1.C7C4.S48.N56 |
COCCNC(=O)C1CCCN(c2nc(C)cc(C)n2)C1 | 461322 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=C] | c16nc(C)cc(C)n1.C17CCCN6C1.C4C5.C37=O.CO4.N35 |
O=C(NCC(=O)N1CCOCC1C1CC1)c1ccc(F)c(F)c1 | 1370474 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.N13CCOCC16.C4C3=O.O=C25.C16CC1.N24 |
COC(=O)c1ccc(NC(=O)CNc2ccc(NC(C)=O)cc2)cc1 | 899637 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c1%10ccc7cc1.c18ccc9cc1.C4(=O)C6.C3%10=O.C5(C)=O.CO3.N47.N68.N59 |
C#CCNC(=O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 | 349853 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c19cc5c6c7c1.c1%10ccccc1.C#CC8.C39=O.N38.O5C.O46.C4%10.O7C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.