SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C(C)C)c(C)s1 | 453345 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c17ccc2c(c1)CCN25.c16nc7c(C)s1.C5(=O)C(C)C.CC4=O.N46 |
CSc1ccc(COC(=O)CNC(=O)c2ccc(C)cc2)cc1 | 164782 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c19ccc8cc1.c17ccc(C)cc1.C3(=O)C6.C47=O.CS9.C58.O35.N46 |
Cc1ccc(NC(=O)N2CCNC(=O)C2)cc1Cl | 196530 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][S][Cl] | Cc1ccc5cc1Cl.N14CCNC(=O)C1.C34=O.N35 |
COCCN(Cc1ccco1)C(=O)Nc1cc(C#N)ccc1OC | 717345 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C] | c18cc(C#N)ccc15.c19ccco1.C4C6.N267.C23=O.CO4.C79.N38.O5C |
CN(Cc1ccc(SC(F)F)cc1)C(=O)C1CCCO1 | 857832 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c15ccc6cc1.C14CCCO1.S6C(F)F.CN23.C24=O.C35 |
COCc1cccc(NC(=O)CCn2ncc3cccc(C)c32)c1 | 541622 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | n17ncc2cccc(C)c21.c18cccc6c1.C4(=O)CC7.CO5.C58.N46 |
COC(=O)c1ccc(-c2cn3cccnc3n2)cc1 | 10667 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c16cn2cccnc2n1.c15ccc6cc1.C45=O.CO4 |
Cc1ccc(-c2nnc(NC(C)C)s2)c(=O)[nH]1 | 1249430 | [C][C][=C][C][=C][Branch1][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][S][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring1][S] | Cc1ccc5c(=O)[nH]1.c15nnc4s1.C3(C)C.N34 |
O=C(NCCCN1CCCC1=O)c1cc(-c2cccnc2)on1 | 535713 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | N16CCCC1=O.c15cc7on1.c17cccnc1.C4CC6.O=C35.N34 |
CC(C)CCCNC(=O)Nc1ccc(-n2ccc(C(N)=O)n2)cc1 | 942674 | [C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][C][=C][Ring1][=C] | c16ccc8cc1.CC(C)CCC5.n18ccc7n1.C34=O.C7(N)=O.N35.N46 |
CC1CN(C(=O)COC(=O)c2cccs2)CC(C)O1 | 69499 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN4CC(C)O1.c16cccs1.C4(=O)C5.C36=O.O35 |
COc1ccccc1CC(=O)N(Cc1ccncc1)C1CC1 | 1664811 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ccccc16.c17ccncc1.C6C2=O.N245.C15CC1.CO3.C47 |
Cc1csc(N(C)C(=O)CCCOc2ccc(Cl)cc2)n1 | 1213644 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c15ccc(Cl)cc1.Cc1csc6n1.C3(=O)CCC4.N36C.O45 |
CCn1nc(C(=O)NCCO)c(=O)c2ccccc21 | 546428 | [C][C][N][N][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n16nc5c(=O)c2ccccc21.C35=O.C4CO.CC6.N34 |
CCOc1ccc(C(=O)N2CCC3(CC2)OCC(C)O3)cc1 | 1209952 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][Branch1][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCC2(CC1)OCC(C)O2.c16ccc7cc1.C47=O.CC5.O56 |
O=C(NC1CC2CCC1N2C(=O)CO)c1ccco1 | 1498272 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][Ring1][Branch1] | C15CC2CCC1N24.c16ccco1.C4(=O)CO.O=C36.N35 |
CCCn1c(=O)n(CC(=O)NC2CCCCNC2=O)c2ccccc21 | 1819935 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15c(=O)n6c2ccccc21.C14CCCCNC1=O.C6C3=O.CCC5.N34 |
COc1ccc(C)nc1NC(=O)NCc1ccn(C2CCCC2)n1 | 1563401 | [C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2] | c15ccc(C)nc17.c18ccn9n1.C19CCCC1.C34=O.CO5.N37.N46.C68 |
Cn1c(C(=O)NCCn2cc(Cl)cn2)cc2occc21 | 544104 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=C][C][O][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Ring1] | Cn1c5cc2occc21.n16cc(Cl)cn1.C35=O.C4C6.N34 |
CCn1nc(C(C)C)cc1C(=O)N(C)Cc1ccc(F)c(F)c1 | 1087872 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.n15nc6cc14.C6(C)C.C24=O.N23C.CC5.C37 |
CCn1c(SCc2ccc(Cl)cc2)nc2c(=O)[nH]cnc21 | 1083369 | [C][C][N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][Ring2][Ring1][Ring1] | n14c6nc2c(=O)[nH]cnc21.c15ccc(Cl)cc1.CC4.S36.C35 |
Cc1cc(C)c(NC(=O)CNC(=O)CN(C)CCC#N)c(C)c1 | 1201400 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c7c(C)c1.C2(=O)C4.C3(=O)C5.C6CC#N.N56C.N27.N34 |
CC(C)CN(CC(C)C)c1ncnc(N2CCOCC2)c1N | 1820583 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N] | c15ncnc6c1N.N16CCOCC1.CC(C)C3.C4C(C)C.N345 |
CCOCc1ccccc1CNC(=O)c1n[nH]c2ccc(C)cc12 | 1558630 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17n[nH]c2ccc(C)cc12.c18ccccc19.C37=O.CC4.O45.C58.C69.N36 |
Cc1sc(=O)n(CC(=O)Nc2ccc(F)cc2)c1C | 1834129 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][P][C] | Cc1sc(=O)n5c1C.c14ccc(F)cc1.C5C3=O.N34 |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C)no1 | 1070407 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c17ccc(C#N)cc1.c16cc(C)no1.C3C4.N245.C26=O.CO3.C57 |
CCn1c(N)nc2cc(C(=O)NCCSc3nccn3C)cnc21 | 1152596 | [C][C][N][C][Branch1][C][N][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | n18c(N)nc2cc7cnc21.c19nccn1C.C47=O.C5C6.CC8.N45.S69 |
Cc1occc1C(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1 | 367010 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N] | c15cnn(C)c(=O)c1.Cc1occc16.C17CCN5C1.C36=O.N34.C47 |
CCn1c(SCc2nc(C)c3ccccc3n2)nnc1C1CC1 | 389549 | [C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c16nc(C)c2ccccc2n1.n15c7nnc18.C18CC1.CC5.S47.C46 |
Cc1ccc(CNC(=O)N(C)C(C)C)c(N(C)C)c1 | 1291835 | [C][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1ccc7c6c1.C23=O.N35C.C5(C)C.N6(C)C.C47.N24 |
C#CCNC(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 | 584952 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCC8CC1.c19ccc(F)cc1.C#CC6.C34=O.C58=O.N36.N57.C79 |
COc1cccc(C(=O)NCC(OC)c2ccccc2Cl)c1F | 1386824 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring2][F] | c15cccc7c1F.c18ccccc1Cl.C6C48.C37=O.CO5.N36.O4C |
CCN(CC1CCOC1)C(=O)c1scnc1C | 645658 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c15scnc1C.C16CCOC1.N234.C25=O.CC3.C46 |
CC(NC(=O)C(C)n1cncn1)c1ccc(F)cc1 | 393523 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C2(=O)C4C.n14cncn1.CC35.N23 |
CC(=O)N(C)Cc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1 | 1872366 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19cccc8c1.c1%10c(C)noc1C.CC3=O.N36C.C45=O.C7%10C.C69.N48.N57 |
O=C(NCc1ccccn1)N1CCC2(CCCCC2)CC1 | 1694370 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O] | N14CCC2(CCCCC2)CC1.c16ccccn1.O=C34.N35.C56 |
CC(=O)NCC(=O)N1CCCC2(CCN(c3cccnc3)C2=O)C1 | 1514837 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring1][P] | N15CCCC2(CCN7C2=O)C1.c17cccnc1.C6C5=O.CC4=O.N46 |
Cc1cc2c(nc1C)sc1c(=O)n(Cc3ccccc3)nnc12 | 188148 | [C][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][S][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=Ring1][=C][Ring2][Ring1][Ring2] | Cc1cc2c(nc1C)sc1c(=O)n4nnc12.c15ccccc1.C45 |
COc1ccc(NC(=O)CC(c2ccco2)n2cccc2)cc1 | 340277 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc5cc1.C3(=O)CC67.c17ccco1.n16cccc1.CO4.N35 |
NC(=O)C1CCC(CNC(=O)N2CCc3cc(F)ccc3C2)O1 | 1917251 | [N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][Ring2][Ring1][Ring2] | N15CCc2cc(F)ccc2C1.C17CCC8O1.NC7=O.C45=O.C68.N46 |
NC(=O)C1CCCCCC1NC(=O)c1cn(Cc2ccccc2)nn1 | 1911068 | [N][C][=Branch1][C][=O][C][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][N][=N][Ring1][N] | C16CCCCCC14.c15cn7nn1.c18ccccc1.NC6=O.C35=O.N34.C78 |
CCOc1ccccc1COC(=O)Cn1nnc2ccccc21 | 790057 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n17nnc2ccccc21.c16ccccc18.C3(=O)C7.CC4.O46.C58.O35 |
CCCS(=O)(=O)NCc1ccnc(Oc2ccc(F)cc2)c1 | 808183 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C] | c17ccnc3c1.c14ccc(F)cc1.CCCS6(=O)=O.N56.C57.O34 |
Cc1cc(C(=O)NC2CC2)c2cccc(Cl)c2n1 | 822133 | [C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][=N][Ring1][P] | Cc1cc5c2cccc(Cl)c2n1.C35=O.C14CC1.N34 |
Cc1noc(C)c1CC(=O)Oc1c(Cl)cccc1Cl | 826149 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c13c(Cl)cccc1Cl.Cc1noc(C)c14.C4C2=O.O23 |
Cc1nc(C2CCCN2C(=O)CCCc2c[nH]c3ccccc23)no1 | 1104849 | [C][C][=N][C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch2] | c15c[nH]c2ccccc12.Cc1nc6no1.C16CCCN14.C4(=O)CCC5 |
CCCCNC(=O)c1ccc2nc(C)c(C)nc2c1 | 1629156 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][N] | c15ccc2nc(C)c(C)nc2c1.CCCC4.C35=O.N34 |
NC(=O)NCc1ccc(NC(=O)COc2ccccc2)cc1 | 908709 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c19ccc8cc1.c16ccccc1.C4(=O)C5.NC3=O.N37.C79.N48.O56 |
CC(C)(C)OC(=O)Nc1cc(NC(=O)C2CCOCC2)ccc1F | 1213345 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F] | c17cc8ccc1F.C19CCOCC1.CC6(C)C.C34=O.C59=O.O36.N47.N58 |
O=C(Cn1ncc2ccccc2c1=O)OCc1ccccc1Cl | 595652 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15ncc2ccccc2c1=O.c16ccccc1Cl.O=C3C5.O34.C46 |
CSc1ccccc1C(=O)N1CCOCC(CO)C1 | 1151365 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2] | N12CCOCC4C1.c15ccccc13.C23=O.CS5.C4O |
CCCCOc1cc(C(=O)NCc2cccnc2)ccc1N | 474606 | [C][C][C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N] | c15cc7ccc1N.c18cccnc1.CCCC4.C37=O.O45.N36.C68 |
O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc(F)c(F)c1F | 284570 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.c16ccc[nH]c1=O.O=C3C4.C26=O.O24.N35 |
CCc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)s1 | 652971 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][S][Ring2][Ring1][=Branch1] | c1%11ccc8cc1.c19ccc%10s1.C34=O.C58=O.N5(C)C.CC9.C6%10.N36.N47.C7%11 |
O=C(CCNC(=O)c1ccsc1)OCC(=O)N1CCCCCC1 | 828079 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N14CCCCCC1.O=C2CC6.c17ccsc1.C5C4=O.C37=O.N36.O25 |
O=C(Cc1cccs1)Nc1ccccc1NC(=O)c1cccnc1 | 951489 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc15.c16cccnc1.c17cccs1.O=C2C7.C36=O.N24.N35 |
Nc1nc(N)nc(COC(=O)c2ccn(-c3ccccc3Cl)n2)n1 | 727281 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][=N][Ring2][Ring1][#Branch1] | Nc1nc7nc(N)n1.c18ccccc1Cl.c16ccn8n1.C46=O.C57.O45 |
CCCOc1ccc(C(=O)N2CCCC2C(N)=O)cc1OCC | 1042404 | [C][C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S][O][C][C] | c16ccc9cc17.N13CCCC18.CCC4.C39=O.C8(N)=O.O46.O57.C5C |
Cc1cnc(CN2CCOC(c3nc(C(C)C)n[nH]3)C2)o1 | 1211519 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][O][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][=C][O][Ring2][Ring1][Ring2] | N14CCOC7C1.Cc1cnc5o1.c17nc6n[nH]1.C6(C)C.C45 |
CCC(C)NC(=O)c1cc2ccc3cccnc3c2[nH]1 | 334091 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N] | c16cc2ccc3cccnc3c2[nH]1.CCC5C.C46=O.N45 |
CC1(CNC(=O)NCc2ccc(F)cc2)CCCC1 | 903635 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][C] | c18ccc(F)cc1.CC17CCCC1.C34=O.C57.N35.N46.C68 |
CC(=O)Nc1ccc([S+]([O-])Cc2ccc(C(=O)N(C)C)cc2)cc1 | 1169296 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S+1][Branch1][C][O-1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc([S+]([O-])C7)cc1.c17ccc6cc1.CC3=O.C46=O.N4(C)C.N35 |
Cc1cccnc1NC(=O)c1c2c(nc3c1cnn3C(C)C)CCC2 | 466958 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][S][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][C][Ring1][=C] | c16c2c(nc3c1cnn37)CCC2.Cc1cccnc15.C46=O.C7(C)C.N45 |
CC1(NCc2cc(C(N)=O)cs2)Cc2ccccc2C1 | 1920433 | [C][C][Branch1][P][N][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | CC13Cc2ccccc2C1.c16cc5cs1.C5(N)=O.N34.C46 |
O=C(NC1CCCc2occc21)c1cccc2ccccc12 | 452674 | [O][=C][Branch1][#C][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | N3C1CCCc2occc21.c14cccc2ccccc12.O=C34 |
CCC(C)n1ncc(C(=O)Nc2cccc(COC)c2)c1C1CC1 | 1344522 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2][=C][Ring1][P][C][C][C][Ring1][Ring1] | n17ncc6c19.c15cccc8c1.CCC7C.C36=O.C19CC1.N35.C48.O4C |
CCc1ccc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)cc1 | 360431 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc6cc1.c18ccc(C)cc1.C3(=O)CC58.C4(C)=O.CC7.N36.N45 |
Cc1csc(C(Cc2ccsc2)NC(=O)CCn2cccn2)n1 | 225091 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | Cc1csc6n1.c17ccsc1.C3(=O)CC5.n15cccn1.C46C7.N34 |
OCc1csc(-c2cccc(C(F)(F)F)c2)n1 | 914261 | [O][C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c15cccc4c1.c13csc5n1.C4(F)(F)F.OC3 |
Cc1cc(NC(=O)CCSc2nc(-c3cccnc3)n[nH]2)no1 | 1124276 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][O][Ring2][Ring1][=Branch1] | Cc1cc6no1.c17nc8n[nH]1.c18cccnc1.C4(=O)CC5.N46.S57 |
CCC(C#N)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 | 1550329 | [C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.CCC4C#N.C2(=O)C5.C7(C)(C)C.C36=O.N24.N35 |
Cc1cc(OCC(=O)NC2CC2)c2c3c(c(=O)oc2c1)CCCC3 | 1597001 | [C][C][=C][C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][O] | Cc1cc6c2c3c(c(=O)oc2c1)CCCC3.C5C4=O.C17CC1.O56.N47 |
Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(OC(C)C)cc2)CC1 | 777033 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | Cc1n[nH]c(C)c16.N16CCN3CC1.c17ccc5cc1.C37=O.C4(C)C.O45 |
O=C(NCc1cccc(O)c1)c1ccc(C(F)(F)F)nc1 | 501404 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c16cccc(O)c1.c14ccc5nc1.C5(F)(F)F.O=C24.N23.C36 |
COc1cccc(-c2cn3c(n2)sc2cc(N)ccc23)c1 | 1260328 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | c15cn2c(n1)sc1cc(N)ccc12.c14cccc5c1.CO4 |
CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C | 926179 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Branch1][C][C][C] | c15cc(S4(=O)=O)ccc16.N14CCCCC1.CCC3=O.N6(C)C.N35 |
CCC(=O)c1ccc(SCC(=O)Nc2ccccn2)cc1 | 796947 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.c15ccccn1.CCC6=O.C4C3=O.S47.N35 |
CCOC(=O)C1=C(N)N(c2ccc(C)c(C)c2)C(=O)C1 | 1929599 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C] | C3(=O)C1=C(N)N5C(=O)C1.c15ccc(C)c(C)c1.CC4.O34 |
Cc1ccccc1Cn1c(C(=O)NCC(=O)N(C)C)cc2occc21 | 546311 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][O][C][=C][C][=Ring1][Branch1][Ring1][P] | n17c6cc2occc21.Cc1ccccc18.C5C4=O.C36=O.N4(C)C.C78.N35 |
CC1(O)CCN(C(=O)CN2CCN(c3ncccn3)CC2)CC1O | 1504264 | [C][C][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][=Branch1][O] | CC1(O)CCN4CC1O.N15CCN6CC1.c16ncccn1.C4(=O)C5 |
CC(=O)Nc1ccc(F)c(NC(=O)N(C)Cc2ccccn2)c1 | 839727 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc(F)c8c1.c19ccccn1.CC3=O.C45=O.N56C.N37.N48.C69 |
CC(C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)n1cncn1 | 1629941 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][N][C][=N][C][=N][Ring1][Branch1] | c14ccc2c(c1)OC1(CCCCC1)O2.CC5C3=O.n15cncn1.N34 |
CNC(=O)C1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1 | 1649678 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][C][Ring2][Ring1][Ring1] | c16c(C)[nH]c(=O)[nH]c1=O.C15CCN4CC1.C4(=O)CC6.C35=O.CN3 |
C=CCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1 | 66079 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(Br)cc1.C=CC4.C35=O.N34 |
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 1773922 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S3(=O)=O)cc1.O=C1CCCN15.c14ncccn1.N34 |
Cc1noc(NC(=O)COc2ccccc2C(F)(F)F)n1 | 575135 | [C][C][=N][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | c15ccccc17.Cc1noc6n1.C3(=O)C4.C7(F)(F)F.N36.O45 |
Cc1ccc2oc(N3CCN(C(=O)C4CCC4)CC3)nc2c1 | 1479107 | [C][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2oc6nc2c1.N16CCN5CC1.C17CCC1.C57=O |
O=C(CCn1c(=O)sc2ccccc21)Nc1ccccc1 | 1762380 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)sc2ccccc21.c14ccccc1.O=C3CC5.N34 |
O=C(NCc1ccncc1)NCc1ccc(F)cc1 | 786188 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16ccncc1.O=C23.N24.C46.N35.C57 |
CCc1nnc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)s1 | 182963 | [C][C][C][=N][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c19cccc7c1.c1%10nnc6s1.c18ccco1.C49=O.C58=O.CC%10.N46.N57 |
NC(=O)c1ccc(C#CCNC(=O)c2cccc(F)c2)cc1 | 1522371 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc(C#CC4)cc1.c16cccc(F)c1.NC5=O.C36=O.N34 |
OC(CNC1CCOc2ccccc21)c1ccc2c(c1)OCO2 | 928907 | [O][C][Branch1][P][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N3C1CCOc2ccccc21.c14ccc2c(c1)OCO2.OC4C3 |
Cc1ccc(C(C)C)cc1OC(=O)C1CCCN(S(C)(=O)=O)C1 | 1062192 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | Cc1ccc6cc13.C15CCCN4C1.S4(C)(=O)=O.C6(C)C.C25=O.O23 |
O=C(NCc1ccc2c(c1)CCN2C(=O)c1ccccc1)C1CCC1 | 864923 | [O][=C][Branch2][Ring1][=C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c18ccc2c(c1)CCN24.c17ccccc1.C16CCC1.O=C36.C47=O.N35.C58 |
COC(c1ccc(Cl)cc1)C(C)NC(=O)N(C)CC1CCCO1 | 1162590 | [C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1] | c18ccc(Cl)cc1.C48C5C.C17CCCO1.C23=O.N36C.CO4.N25.C67 |
Cc1n[nH]c(C(=O)NCC(=O)NCC2CCCC2)c1Br | 698617 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C][Br] | Cc1n[nH]c7c1Br.C18CCCC1.C5C4=O.C37=O.N35.N46.C68 |
COc1ccccc1S(=O)(=O)NCC#CCOc1ccc(C)nc1 | 1400186 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | c13ccccc1S6(=O)=O.c14ccc(C)nc1.C5C#CC2.CO3.N56.O24 |
Cc1nc(-c2c[nH]c(C(=O)NC(C)C(N)=O)c2)cs1 | 738385 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][=C][Ring1][=N][=C][S][Ring2][Ring1][C] | Cc1nc6cs1.c16c[nH]c5c1.C4(C)C(N)=O.C35=O.N34 |
CCC(NC(=O)NC1CCN(C(C)=O)CC1)c1ccccc1OC | 642868 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C17CCN4CC1.c18ccccc15.CCC68.C23=O.C4(C)=O.N26.N37.O5C |
O=C(NCc1cn2ccccc2n1)c1sccc1SC(F)F | 944928 | [O][=C][Branch1][S][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][S][C][Branch1][C][F][F] | c16cn2ccccc2n1.c15sccc17.S7C(F)F.O=C35.N34.C46 |
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