SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(CCOCC1CC1)C(=O)NCC1Cc2ccccc2O1 | 1294267 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C19Cc2ccccc2O1.CN37.C7C5.C1%10CC1.C34=O.O56.C6%10.N48.C89 |
CC(C)(C)c1csc(SCC(=O)N2CCCC2)n1 | 1598842 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=C] | c15csc6n1.N13CCCC1.CC5(C)C.C4C3=O.S46 |
CCn1nnnc1-c1cccc(C(=O)NCCOC)c1 | 546155 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=N] | c17cccc5c1.n16nnnc17.C25=O.C4C3.CC6.N24.O3C |
O=C(Nc1ccccc1F)NC1CCN(c2ccccc2)C1=O | 928029 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | c15ccccc1F.C16CCN7C1=O.c17ccccc1.O=C34.N35.N46 |
Cc1ccc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)cn1 | 404785 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | Cc1ccc5cn1.c16ccc7cc1.C7(F)(F)F.C35=O.C46C.N34 |
O=C(CCNC(=O)c1n[nH]c(=O)c2ccccc12)NC1CCCCC1 | 1274707 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17n[nH]c(=O)c2ccccc12.C16CCCCC1.O=C3CC5.C47=O.N45.N36 |
CCn1cc(NC(=O)N2CCN(C(=O)Oc3ccccc3)CC2)cn1 | 801706 | [C][C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | N16CCN7CC1.n1%10cc9cn1.c18ccccc1.C56=O.C47=O.CC%10.N59.O48 |
COc1ccc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)cn1 | 900315 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | n18ncc(C#N)c1N.c15ccc6cn1.c17ccc8cc1.C47=O.CO5.N46 |
CN(Cc1nc(N)nc(Nc2ccccc2)n1)Cc1ccco1 | 234467 | [C][N][Branch2][Ring1][Branch2][C][C][=N][C][Branch1][C][N][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=C][C][C][=C][C][=C][O][Ring1][Branch1] | c17nc5nc(N)n1.c16ccccc1.c18ccco1.CN34.C37.N56.C48 |
CC(=O)c1ccc(OC(=O)C2CC(=O)N(CC(F)(F)F)C2)cc1 | 1705491 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc4cc1.C15CC(=O)N7C1.C7C(F)(F)F.CC6=O.C35=O.O34 |
CC1CCCCN1C(=O)CSc1ncc2ccccn12 | 637489 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15ncc2ccccn12.CC1CCCCN13.C3(=O)C4.S45 |
CC(C)(C)OC(=O)N1CCc2[nH]nc(C(N)=O)c2C1 | 1256693 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][C][Ring1][N] | N14CCc2[nH]nc6c2C1.CC5(C)C.C34=O.C6(N)=O.O35 |
COc1ccc(C2Cc3c(cnn3C)C(O)C2)cc1 | 1033083 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][O][C][=C][Ring1][P] | C15Cc2c(cnn2C)C(O)C1.c14ccc5cc1.CO4 |
CCC(=O)Oc1ccc(C(=O)NCc2ccc(C)cc2)cc1 | 100473 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccc(C)cc1.CCC3=O.C47=O.O35.N46.C68 |
Cc1cc(NC(=O)c2cccc(OC(F)F)c2)no1 | 1656856 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][C] | c16cccc4c1.Cc1cc5no1.O4C(F)F.C36=O.N35 |
CC(=O)c1ccc(N2CCCC(CO)(CCc3ccccc3)C2)nc1 | 910247 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][Ring1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | N14CCCC67C1.c15ccc4nc1.c18ccccc1.CC5=O.C7C8.C6O |
CCOc1ccc(NC(=O)c2c(-c3cccnc3)noc2C)cc1 | 857877 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c18c9noc1C.c19cccnc1.C48=O.CC5.O56.N47 |
CCc1cc(=O)n(CC(=O)NCc2ccc(F)cc2F)c(N)n1 | 1681910 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | c16cc(=O)n5c(N)n1.c17ccc(F)cc1F.C5C3=O.CC6.N34.C47 |
CC1COCCN1C(=O)C1CCN(C(=O)c2ccoc2)CC1 | 619037 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | CC1COCCN13.C15CCN4CC1.c16ccoc1.C35=O.C46=O |
COC(=O)N(C)CC(=O)Nc1ccc2[nH]c(C)cc2c1 | 1657930 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2[nH]c(C)cc2c1.C6C5=O.C34=O.N46C.CO3.N57 |
CCc1nnc(SCCC(=O)Nc2cccc(OC)c2)n1N | 337822 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring2][Ring1][Ring1][N] | c17nnc8n1N.c16cccc4c1.C5CC3=O.CC7.S58.N36.O4C |
CNC(=O)NCC(=O)N1CCCC(c2ccccc2)CC1 | 1336973 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N15CCCC7CC1.c17ccccc1.C6C5=O.C34=O.CN3.N46 |
Cc1nc(C(=O)Nc2nc(CC(N)=O)cs2)c(-c2ccccc2)o1 | 1548584 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] | Cc1nc5c7o1.c14nc6cs1.c17ccccc1.C6C(N)=O.C35=O.N34 |
Cc1ccnc(NC(=O)c2ccc(F)cc2Br)c1 | 316230 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][=C][Ring1][P] | c15ccc(F)cc1Br.Cc1ccnc4c1.C35=O.N34 |
Cc1ccccc1C(C)NC(=O)Cn1nnc2ccccc2c1=O | 1617551 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.Cc1ccccc16.C3(=O)C5.C46C.N34 |
CC(=O)Nc1cccc(C(=O)N(C)CCCn2cccn2)c1 | 918677 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][C] | c16cccc7c1.n18cccn1.C5CC8.CC3=O.C47=O.N45C.N36 |
CC1CC1C(=O)Nc1ccc(F)cc1C(=O)NCc1ccccc1 | 477689 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc17.c18ccccc1.CC1CC16.C26=O.C37=O.N25.N34.C48 |
COCc1ccccc1C(=O)N(CC(F)(F)F)c1ccccn1 | 1078450 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc16.c15ccccn1.C4C(F)(F)F.C26=O.N245.CO3.C37 |
O=C(c1ccc(-c2cnco2)cc1)N(C1CCCCC1)C1CC1 | 800727 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccc7cc1.C14CCCCC1.c17cnco1.O=C36.N345.C15CC1 |
Cc1ncc(C(=O)Nc2cccc(Cl)c2Cl)c(N)n1 | 1886152 | [C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=N][Ring2][Ring1][C] | Cc1ncc5c(N)n1.c14cccc(Cl)c1Cl.C35=O.N34 |
Cn1c(COC(=O)c2ccn3cncc3c2)nnc1-c1ccccc1 | 1556727 | [C][N][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][N][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccn2cncc2c1.Cn1c7nnc18.c18ccccc1.C46=O.C57.O45 |
Cc1ncsc1C(=O)NCc1cccnc1OC(C)C | 602726 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | c17cccnc14.Cc1ncsc16.C26=O.C3(C)C.N25.C57.O34 |
Nc1ccccc1Cc1nncn1C1CCCCC1 | 748211 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | Nc1ccccc13.c12nncn14.C14CCCCC1.C23 |
CC1CCC(NC(=O)NCC(=O)N2CCCC2)CC1 | 636156 | [C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | CC1CCC7CC1.N15CCCC1.C6C5=O.C34=O.N37.N46 |
CCOC(=O)CN(C)C(=O)c1ccc2[nH]nnc2c1 | 574800 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2[nH]nnc2c1.C3(=O)C6.N46C.C47=O.CC5.O35 |
CC(C)NS(=O)(=O)C1CCOCC1Cc1ccc(F)cc1 | 1449924 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S3(=O)(=O)C1CCOCC14.c15ccc(F)cc1.CC2C.N23.C45 |
Cc1ccc(C(=O)COc2ncnc3sccc23)cc1C | 1009782 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | c15ncnc2sccc12.Cc1ccc6cc1C.C6(=O)C4.O45 |
CNC(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 | 81427 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc(Cl)c(C)c1.c18ccc7cc1.C4(=O)C5.C38=O.CN3.N47.O56 |
Cc1cc(C(=O)N2CCCCC2CCO)ccc1N | 354286 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=C][C][=C][Ring1][P][N] | Cc1cc4ccc1N.N13CCCCC15.C34=O.C5CO |
CS(=O)(=O)N1CCCc2cc(C(=O)NCCO)ccc21 | 1533523 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][C][=C][Ring1][N][Ring1][S] | N15CCCc2cc6ccc21.CS5(=O)=O.C36=O.C4CO.N34 |
CCOCC(O)CN1CCN(C(=O)c2cnc(C3CC3)s2)CC1 | 992081 | [C][C][O][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][C][Ring1][S] | N17CCN4CC1.c18cnc9s1.C6C(O)C7.C48=O.C19CC1.CC5.O56 |
Cc1ccnc(NC(=O)CCCOc2ccccc2F)c1 | 823011 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring2] | Cc1ccnc6c1.c15ccccc1F.C3(=O)CCC4.N36.O45 |
COCCNC(=O)C(C)Oc1cccc(OC)c1 | 547051 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15cccc6c1.C2(=O)C4C.C3C7.CO3.N27.O45.O6C |
CNC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1 | 898149 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17ccc(C)cc1C.c18ccc6cc1.C5C4=O.C38=O.CN3.N56.N47 |
O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CC1 | 833495 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][#Branch2][N][C][C][C][Ring1][Ring1] | n15nc2c(cc1=O)CCCCC2.O=C3C5.C14CC1.N34 |
CCN(C(=O)Cc1ccc(F)c(F)c1)c1cccnc1 | 1297937 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(F)c(F)c1.c14cccnc1.C2(=O)C5.N234.CC3 |
CCN(CC)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 | 52739 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n17cnc2sc3c(c2c1=O)CCCC3.C4(=O)C7.N456.CC5.C6C |
O=C1CC(c2ccc(F)cc2)c2ncn(-c3cccc(F)c3)c2N1 | 523574 | [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][N][Ring2][Ring1][#Branch1] | O=C1CC(c2ccc(F)cc2)c2ncn4c2N1.c14cccc(F)c1 |
CC(=O)NC(C(=O)Nc1ccc(C(C)=O)c(C)c1)C(C)C | 1373269 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][Branch1][C][C][C] | c15ccc6c(C)c1.C4(C3=O)C(C)C.CC2=O.C6(C)=O.N24.N35 |
O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccc(F)cc1F | 1488633 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | n16nc7ccc1=O.c15ccc(F)cc1F.n17cncn1.O=C35.C4C6.N34 |
CCCc1cc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)[nH]n1 | 1742749 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][NH1][N][=Ring2][Ring1][Ring2] | N14CCN5CC1.c18cc6[nH]n1.c17ccc[nH]1.CCC8.C46=O.C57=O |
CC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1 | 455507 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c16c(C)[nH]c2ccccc12.N14CCN5CC1.C5C6=O.CC4=O |
CC(C)Cn1cc(NCc2c(F)cccc2N2CCCC2)cn1 | 1383061 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | c17c5cccc1F.n16cc4cn1.N15CCCC1.CC(C)C6.N34.C37 |
CCOC(=O)c1cc(-c2ccccc2C(F)(F)F)no1 | 17452 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring1][#C] | c17ccccc16.c15cc7no1.C6(F)(F)F.C35=O.CC4.O34 |
CC(C)CNC(=O)CNC(=O)c1c(O)cc(Cl)cc1Cl | 1233444 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c16c(O)cc(Cl)cc1Cl.CC(C)C4.C2(=O)C5.C36=O.N24.N35 |
Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)NCCO | 1488952 | [C][N][C][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][O] | Cn1cc8cc17.c18cnc6nc1.N16CCOCC1.C47=O.C5CO.N45 |
CC(CCc1ccccc1F)C(=O)N1CCN(C(=O)CO)CC1 | 1908534 | [C][C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2] | CC(CC4)C2=O.c14ccccc1F.N12CCN3CC1.C3(=O)CO |
O=C(Nc1ccc2c(c1)OCCCO2)c1c(F)cccc1F | 378284 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14ccc2c(c1)OCCCO2.c15c(F)cccc1F.O=C35.N34 |
CCOC1CCCN(C(=O)c2ccc(C)cc2O)C1 | 567993 | [C][C][O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][Ring1][S] | c16ccc(C)cc1O.C15CCCN3C1.C36=O.CC4.O45 |
Cc1c(Br)ccc(=O)n1CCCCCCO | 1466485 | [C][C][=C][Branch1][C][Br][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][C][C][O] | Cc1c(Br)ccc(=O)n12.C2CCCCCO |
CCCC(C)NC(=O)COc1ccc(N)c(C)c1 | 678000 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | c14ccc(N)c(C)c1.CCCC5C.C2(=O)C3.N25.O34 |
CCC(C)Nc1ncnc(-n2nnc3ccccc32)c1N | 1821414 | [C][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][N] | n16nnc2ccccc21.c15ncnc6c1N.CCC4C.N45 |
COc1ccccc1CNC(=O)COc1cccc2ccc(C)nc12 | 236978 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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] | c16cccc2ccc(C)nc12.c15ccccc18.C3(=O)C4.CO5.C78.N37.O46 |
CCC(CO)NC(=O)c1ccc(NS(C)(=O)=O)cc1 | 459987 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | c16ccc5cc1.CCC3CO.S4(C)(=O)=O.C26=O.N23.N45 |
CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(OC)cc1 | 116330 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc4cc1.C16CCCCN15.C26=O.CC3.O23.O4C |
COC(=O)CC(c1ccc(C(C)C)cc1)c1oc(C)cc(=O)c1O | 1501702 | [C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][O] | c13oc(C)cc(=O)c1O.c14ccc5cc1.C2(=O)CC34.C5(C)C.CO2 |
COCc1cccc(NC(=O)N(C)CC(O)COC)c1 | 1088938 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][C][=C][Ring1][P] | c18cccc7c1.C6C(O)C5.C23=O.N36C.CO4.C48.N27.O5C |
Cc1nc(CNC(=O)Nc2cccnn2)c(C)s1 | 1319997 | [C][C][=N][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][P] | Cc1nc7c(C)s1.c16cccnn1.C34=O.C57.N35.N46 |
CC(Sc1nnc(C(C)(C)C)n1N)C(=O)N1CCc2ccccc21 | 351885 | [C][C][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c16nnc5n1N.CC4C3=O.C5(C)(C)C.S46 |
Cc1cccc(C(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)c1 | 1838959 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCO2.Cc1cccc8c1.C6(C)C5=O.C48=O.N46.N57 |
CCN(C)C(C(=O)NCCc1nnc2n1CCC2)c1ccccc1 | 923523 | [C][C][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc2n1CCC2.c18ccccc1.C58C3=O.N45C.C6C7.CC4.N36 |
O=C(CNC(=O)c1cccs1)NCCc1cccc(F)c1 | 150877 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c16cccs1.O=C2C4.C36=O.C5C7.N34.N25 |
CCn1nc(C)cc1C(=O)NC(C(=O)OC)C(C)C | 546080 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | n16nc(C)cc15.C4(C2=O)C(C)C.C35=O.CC6.N34.O2C |
Cn1ncc2c(=O)[nH]c(C=Cc3ccc4c(c3)OCCO4)nc21 | 645826 | [C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][C][=Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c(=O)[nH]c(C=5)nc21.C=5c1ccc2c(c1)OCCO2 |
Cc1[nH]ncc1S(=O)(=O)NC(C)Cc1ccsc1 | 1834746 | [C][C][NH1][N][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | Cc1[nH]ncc1S3(=O)=O.c14ccsc1.C2(C)C4.N23 |
COc1ccc(C(=O)N2CCN(CCO)CC2)c(OC)c1 | 1635455 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc7c5c1.N13CCN6CC1.C37=O.C6CO.CO4.O5C |
CC1CN(CCNC(=O)C(c2ccccc2)n2cccn2)CC(C)O1 | 1848143 | [C][C][C][N][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1CN4CC(C)O1.c17ccccc1.C3(=O)C67.n16cccn1.C4C5.N35 |
COc1cc(CN2CCNC(=O)CC2)ccc1OC(=O)C1CC1 | 1920853 | [C][O][C][=C][C][Branch1][=C][C][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][=C][C][=C][Ring1][#C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c14cc8ccc15.N16CCNC(=O)CC1.C37=O.C17CC1.CO4.C68.O35 |
Cc1cccc(N(CCC#N)C(=O)CN2CC(C)OCC2C)c1C | 1840017 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc6c1C.N15CC(C)OCC1C.C4CC#N.C3(=O)C5.N346 |
Cc1cc(N)c(S(=O)(=O)NCC2CCCC2)cc1C | 488123 | [C][C][=C][C][Branch1][C][N][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P][C] | Cc1cc(N)c(S4(=O)=O)cc1C.C15CCCC1.N34.C35 |
CCC(CC)NC(=O)COc1ccc2c(c1)CCC2 | 799017 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.CCC6CC.C3(=O)C4.N36.O45 |
O=C(NCC1CCCO1)N1CCCn2nc(-c3cccnc3)cc2C1 | 871505 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Ring1][S] | N15CCCn2nc8cc2C1.c18cccnc1.C17CCCO1.O=C45.N46.C67 |
CC(=O)c1cc2c(=O)c3cc(F)ccc3oc2nc1C | 1590867 | [C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][=C][Ring1][S][C] | c14cc2c(=O)c3cc(F)ccc3oc2nc1C.CC4=O |
COC1CCC(c2cccc3cccnc23)n2nc(N)nc21 | 1253824 | [C][O][C][C][C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | COC1CCC(c2cccc3cccnc23)n2nc(N)nc21 |
Cn1cc(C(N)=O)cc1C(=O)Nc1ccccc1F | 1292322 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1cc5cc14.c13ccccc1F.C5(N)=O.C24=O.N23 |
COCCN(CC(=O)N(C)C)C(=O)C1CCCCC1 | 560293 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | C17CCCCC1.C6C2=O.C4C5.N356.N2(C)C.C37=O.CO4 |
COCCNC(=O)CN(C)c1ncnc2c1oc1ccccc12 | 371442 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c17ncnc2c1oc1ccccc12.C3(=O)C6.C4C5.N67C.CO4.N35 |
CN(Cc1ccncc1)C(=O)NCc1cnn(Cc2ccccc2)c1 | 624695 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c18ccncc1.c19cnn7c1.c1%10ccccc1.CN35.C34=O.C58.N46.C69.C7%10 |
CCn1c(CNCc2cccc(COC)c2)nc2ccccc21 | 1712455 | [C][C][N][C][Branch1][P][C][N][C][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c7nc2ccccc21.c18cccc9c1.CC6.C47.N45.C58.C39.O3C |
COCCNC(=O)C1CC(=O)N(c2ccccc2OC)C1 | 717162 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=C] | C17CC(=O)N8C1.c18ccccc15.C4C6.C37=O.CO4.N36.O5C |
O=C(Cn1cccn1)NCc1ccc(-c2nc3ccccc3s2)o1 | 528882 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C] | c18nc2ccccc2s1.c17ccc8o1.n16cccn1.O=C4C6.N45.C57 |
NC(=O)c1ccc(COC(=O)c2cc3cc(Cl)ccc3o2)cc1 | 287642 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16cc2cc(Cl)ccc2o1.c17ccc8cc1.NC7=O.C46=O.C58.O45 |
Cc1cc(NC(=O)c2ccc(Cl)c(N)c2)on1 | 304627 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][O][N][=Ring1][S] | c15ccc(Cl)c(N)c1.Cc1cc4on1.C35=O.N34 |
CC1CCCCC1NC(=O)COc1ccc(F)cc1 | 701007 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1CCCCC15.c14ccc(F)cc1.C2(=O)C3.N25.O34 |
CCOc1cc(=O)c(C(=O)NCC(C)C)nn1-c1ccc(C)cc1 | 869881 | [C][C][O][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][N][Ring1][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc(=O)c6nn17.c17ccc(C)cc1.C5C(C)C.C26=O.CC3.O34.N25 |
CCOC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)cc1)CC2=O | 297525 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][P][=O] | c16cc2c([nH]c1=O)CC7CC2=O.c17ccc5cc1.C36=O.CC4.O34.O5C |
CCc1noc(CN(C)c2cccc3ccccc23)n1 | 893213 | [C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15cccc2ccccc12.c16noc7n1.N45C.CC6.C47 |
CCCCN(CC)C(=O)COc1cccc2c1CCC2=O | 1190389 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O] | c15cccc2c1CCC2=O.CCCC6.C3(=O)C4.N367.C7C.O45 |
Cc1cn2cc(C(=O)N(CCO)CCO)ccc2n1 | 1240421 | [C][C][=C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][C][Ring1][#C][=N][Ring2][Ring1][C] | Cc1cn2cc6ccc2n1.C36=O.N345.C4CO.C5CO |
CCOC(=O)CC(C)CNC(=O)Nc1ccc(C)s1 | 1342681 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | C2(=O)CC(C)C6.c17ccc(C)s1.C34=O.CC5.O25.N36.N47 |
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