SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ncc(CNS(=O)(=O)c2ccc(C)c(Cl)c2)s1 | 1576120 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(C)c(Cl)c1.Cc1ncc5s1.C35.N34 |
Cc1ccccc1C(=O)c1ccc2c(c1)n(C)c(=O)n2C | 1029 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c14ccc2c(c1)n(C)c(=O)n2C.Cc1ccccc13.C34=O |
CCCCNc1cccc2c1CCN(S(C)(=O)=O)C2 | 1280575 | [C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | c15cccc2c1CCN4C2.CCCC3.S4(C)(=O)=O.N35 |
CCCc1nc(C(=O)NCCCn2nnc3ccccc32)cs1 | 1406686 | [C][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring2][Ring1][Ring2] | n17nnc2ccccc21.c18nc6cs1.C5CC7.CCC8.C46=O.N45 |
Cc1ccsc1CNC(=O)C1CCCN(c2cnccn2)C1 | 1807052 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C16CCCN5C1.Cc1ccsc17.c15cnccn1.C36=O.C47.N34 |
COC1CCN(C(=O)c2cccnc2)CC1Cc1ccccc1 | 1927818 | [C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCN3CC16.c15cccnc1.c17ccccc1.C35=O.CO4.C67 |
Nc1cc(C(=O)NCCn2cccn2)ccc1Cl | 1824004 | [N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][C][=C][Ring1][S][Cl] | Nc1cc5ccc1Cl.n16cccn1.C35=O.C4C6.N34 |
Cc1ccc(C(=O)NCc2cccnc2OC2CCCC2)c(=O)[nH]1 | 1077417 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc7c(=O)[nH]1.c18cccnc14.C15CCCC1.C37=O.N36.C68.O45 |
N#CC1(NC(=O)c2sccc2SC(F)F)CCOCC1 | 1747544 | [N][#C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][C][Branch1][C][F][F][C][C][O][C][C][Ring2][Ring1][C] | N#CC14CCOCC1.c15sccc16.S6C(F)F.C35=O.N34 |
Cc1nc(CN(C)C(=O)Nc2cccc3cnccc23)no1 | 1469340 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c17cccc2cnccc12.Cc1nc8no1.N46C.C45=O.C68.N57 |
CCCCN(CCO)C(=O)Nc1ccc(NC(C)=O)cc1Cl | 911582 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][Cl] | c17ccc8cc1Cl.CCCC5.N256.C6CO.C23=O.C4(C)=O.N37.N48 |
CN(C)C(=O)CN(C)C(=O)c1cc(-c2ccccc2F)on1 | 1057701 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N] | c17ccccc1F.c16cc7on1.C3(=O)C5.CN3C.N45C.C46=O |
Cn1nc(CNc2cc(F)ccc2F)cc1C(F)(F)F | 329886 | [C][N][N][=C][Branch1][#C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] | c14cc(F)ccc1F.Cn1nc5cc16.C6(F)(F)F.C35.N34 |
CCCCCNS(=O)(=O)c1cnn(CC)c1N | 1245556 | [C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][N] | S3(=O)(=O)c1cnn4c1N.CCCCC2.N23.C4C |
CCOC(=O)C1CCCN(C(=O)Nc2c(C)noc2CC)C1 | 1328317 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][P] | C18CCCN4C1.c17c(C)noc19.C38=O.C45=O.CC6.O36.N57.C9C |
CNC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 | 1601003 | [C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18nnc5n17.c17ccccc1.c16cccs1.C3(=O)C4.CN3.S48.C56 |
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Cl)c(N)c1 | 1824036 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(Cl)c(N)c1.CC2C.N234.C15CC1.C35 |
Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C | 27768 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C] | Cc1nnc6n1C.c15ccc(Cl)cc1.C4C3=O.S46.N35 |
O=C(C1CC1)N1CCN(Cc2noc(-c3ccccc3)n2)CC1 | 347615 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17noc8n1.c18ccccc1.O=C46.C16CC1.C57 |
COc1nc(NCCO)nc(Nc2ccccc2F)n1 | 105295 | [C][O][C][=N][C][Branch1][Branch1][N][C][C][O][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][C] | c13nc5nc6n1.c17ccccc1F.C4CO.CO3.N45.N67 |
CC(=O)Nc1cc(C(=O)COC(=O)c2ccc(C)cc2C)ccc1O | 193631 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][Ring2][O] | c16cc7ccc1O.c18ccc(C)cc1C.C7(=O)C5.CC4=O.C38=O.N46.O35 |
CC(NC(=O)c1ccoc1)C(=O)Nc1cc(Cl)c(N)c(Cl)c1 | 644063 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c15cc(Cl)c(N)c(Cl)c1.CC4C3=O.c16ccoc1.C26=O.N24.N35 |
O=C(OCc1ccccn1)c1cccc2c1OCCO2 | 856778 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c15cccc2c1OCCO2.c16ccccn1.O=C35.O34.C46 |
COc1ccc(COC(C)C(=O)Nc2cccc(N)c2)cc1 | 343507 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17cccc(N)c1.C5(C)C3=O.CO6.C48.O45.N37 |
O=C1CCN(C(=O)CCC(=O)c2cccs2)CC1 | 1898349 | [O][=C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P] | O=C1CCN3CC1.C3(=O)CCC4=O.c14cccs1 |
COC(=O)c1cc(CSc2nc3nc(C)cc(C)n3n2)oc1C | 1768622 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=Branch1][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][O][C][=Ring2][Ring1][C][C] | c18nc2nc(C)cc(C)n2n1.c16cc7oc1C.C46=O.CO4.C57.S58 |
CCC(CNC(=O)CNC(=O)NC)Oc1ccccc1C | 1377457 | [C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.CCC5C7.C2(=O)C8.C34=O.N27.N38.N4C.O56 |
CCc1nc(CNC(=O)c2c(C)cc(C)cc2C)cs1 | 1915010 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][S][Ring2][Ring1][C] | c15c(C)cc(C)cc1C.c16nc7cs1.C35=O.CC6.C47.N34 |
Cc1cc(C)c(C)c(S(=O)(=O)NCC2(O)CCCC2)c1C | 593752 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | Cc1cc(C)c(C)c(S4(=O)=O)c1C.C15(O)CCCC1.N34.C35 |
COc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 | 12283 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2] | c13ccc(S6(=O)=O)cc1.c17cc4ccc15.CO3.N67.O4C.O5C |
CC(=O)NCCNC(=O)c1cc(N)c(F)cc1Br | 830622 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br] | c16cc(N)c(F)cc1Br.CC2=O.C4C5.C36=O.N24.N35 |
Cc1ccccc1C(=O)Nc1nonc1-c1ccccc1 | 182581 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c13nonc15.c15ccccc1.C24=O.N23 |
COC(=O)C(C)CN(C)C(=O)c1cc(C)ccc1C | 574862 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c15cc(C)ccc1C.C2(=O)C(C)C4.N34C.C35=O.CO2 |
COc1ccccc1OCC(=O)Nc1cc(C)ccc1F | 42810 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | c16cc(C)ccc1F.c14ccccc15.C3C2=O.CO4.O35.N26 |
CC(C)(CNC(=O)Nc1ccc(F)c(F)c1F)NS(C)(=O)=O | 929611 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc(F)c(F)c1F.CC4(C)C5.S6(C)(=O)=O.C23=O.N25.N37.N46 |
COc1ccc(F)c(NC(=O)COc2ccc(C(N)=O)cc2)c1 | 1305103 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | c15ccc(F)c7c1.c16ccc8cc1.C3(=O)C4.C8(N)=O.CO5.N37.O46 |
O=C(NC1CCN(C(=O)c2cccc3ccoc23)C1)c1cccs1 | 1169132 | [O][=C][Branch2][Ring1][=N][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][S][C][=C][C][=C][S][Ring1][Branch1] | c18cccc2ccoc12.C16CCN5C1.c17cccs1.O=C47.C58=O.N46 |
COc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 | 378 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc(S4(=O)=O)cc1.C15CCCCC1.N45C.CO3 |
CCCC(=O)Nc1ccc(N2CCOCC2)cc1C(=O)OC | 759919 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C] | c15ccc6cc17.N16CCOCC1.CCCC4=O.C37=O.N45.O3C |
Cc1csc2nc(CN3CCOCC3)[nH]c(=O)c12 | 319601 | [C][C][=C][S][C][N][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=C] | Cc1csc2nc5[nH]c(=O)c12.N14CCOCC1.C45 |
Cc1c(C(=O)N2CCNC(=O)C2)sc2nc(C(F)(F)F)ccc12 | 1629911 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2] | Cc1c4sc2nc5ccc12.N13CCNC(=O)C1.C5(F)(F)F.C34=O |
Cc1cnc(-c2cccc(NC(=O)N(CCCO)CC(C)(C)C)c2)o1 | 906297 | [C][C][=C][N][=C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c18cccc7c1.Cc1cnc8o1.C6C(C)(C)C.C5CCO.C34=O.N456.N37 |
Cc1c(Cl)cccc1NC(=O)N1CCN(CC(C)O)C(C)C1 | 1458184 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][O] | Cc1c5cccc1Cl.N13CCN4C(C)C1.C4C(C)O.C23=O.N25 |
CC(OCC1CC1)C(=O)Nc1cc(-n2cnnn2)ccc1Cl | 1854457 | [C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c16cc8ccc1Cl.CC4C3=O.n18cnnn1.C17CC1.O45.C57.N36 |
Cn1c(SCC(=O)NC(C)(C#N)C2CC2)nc2ccccc2c1=O | 1226871 | [C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | Cn1c7nc2ccccc2c1=O.C46(C)C#N.C5C3=O.C16CC1.S57.N34 |
CC(=O)NCC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1 | 1716632 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c17cc(Cl)ccc1F.N14CCN5CC1.C6C4=O.CC3=O.C57=O.N36 |
CC(C(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1)n1ccnc1 | 938297 | [C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | c15cccc6c1.CC4C2=O.C3C5(C)C.n14ccnc1.C6(F)(F)F.N23 |
CC(CC#N)N(C)CC(=O)c1ccc(F)cc1F | 850561 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.CC2CC#N.C3C4=O.N23C |
CCOc1ccc2cc3c(nc2c1)OC(=O)N(Cc1ccc(C)o1)C3 | 224878 | [C][C][O][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][P] | c15ccc2cc3c(nc2c1)OC(=O)N6C3.c17ccc(C)o1.CC4.O45.C67 |
COC(=O)C1(Nc2ccc(Br)cc2)CCOCC1 | 496826 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=C] | C146CCOCC1.c15ccc(Br)cc1.C36=O.CO3.N45 |
CCC(COC)NC(=O)c1csc(-c2ccc3c(c2)OCO3)n1 | 1209826 | [C][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C] | c18ccc2c(c1)OCO2.c17csc8n1.CCC6C5.C47=O.O5C.N46 |
Cc1n[nH]cc1CNC(=O)c1cnn(Cc2ccccc2)c1 | 726675 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | Cc1n[nH]cc17.c15cnn6c1.c18ccccc1.C35=O.C47.N34.C68 |
CCc1onc(C)c1NC(=O)NCc1ccn(C2CCCC2)n1 | 1328240 | [C][C][C][O][N][=C][Branch1][C][C][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] | c17onc(C)c16.c18ccn9n1.C19CCCC1.C34=O.CC7.N36.N45.C58 |
CN(C)C(=O)CNC(=O)N(Cc1cc(F)ccc1F)C1CCCC1 | 1268222 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][C][Ring1][Branch1] | c18cc(F)ccc1F.C17CCCC1.C2(=O)C5.CN2C.C34=O.N467.N35.C68 |
COc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1CO | 1743664 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2][C][O] | c15ccc6cc18.c17ncn9n1.c19ccccc1.C47=O.CO5.N46.C8O |
CCc1nnc(CN(Cc2cccnc2)CC2CCCO2)o1 | 1232484 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][O][Ring2][Ring1][Ring2] | c17nnc8o1.c19cccnc1.C16CCCO1.N345.CC7.C38.C49.C56 |
O=C(Nc1ccccc1)N1CCNC(c2nc3ccccc3[nH]2)C1 | 457468 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c17nc2ccccc2[nH]1.N15CCNC7C1.c16ccccc1.O=C45.N46 |
Cn1c(-c2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 | 185235 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c4cnc1S(=O)(=O)C3.c14ccccc1.c13ccccc1 |
CCc1cnc(C(C)NC(=O)Nc2cc(F)ccc2OC)s1 | 1424757 | [C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][S][Ring2][Ring1][Ring2] | c17cc(F)ccc15.c18cnc9s1.C69C.C34=O.CC8.N36.N47.O5C |
CCc1noc(CC)c1CC(=O)Nc1nc(-c2cccnc2)cs1 | 1294320 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | c15noc6c17.c14nc8cs1.c18cccnc1.C7C3=O.CC5.C6C.N34 |
CCC(C(=O)N(C)Cc1ncccc1C)n1cccc1 | 978728 | [C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Ring1][Branch1] | c15ncccc1C.CCC4C2=O.n14cccc1.N23C.C35 |
COc1ccc(CNC(=O)c2ccc(C(C)=O)cc2)cc1F | 1200084 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][F] | c14ccc8cc1F.c16ccc7cc1.C36=O.C7(C)=O.CO4.C58.N35 |
Fc1cc(N2CCC(NCc3cncs3)C2)ccc1Cl | 1481844 | [F][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][#Branch2][N][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][N][=C][C][=C][Ring2][Ring1][C][Cl] | Fc1cc5ccc1Cl.N15CCC6C1.c17cncs1.N46.C47 |
Cc1ccc(OC(=O)CCC2Cc3ccccc3NC2=O)cc1 | 365184 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | C16Cc2ccccc2NC1=O.Cc1ccc5cc1.C4(=O)CC6.O45 |
O=S(=O)(Nc1cccnc1)c1ccc(OC(F)(F)F)cc1 | 177366 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | O=S3(=O)c1ccc2cc1.c14cccnc1.O2C(F)(F)F.N34 |
Cc1ccccc1-n1cnnc1SCC(=O)N1CCC(C)CC1 | 92415 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1ccccc14.N12CCC(C)CC1.n14cnnc15.C3C2=O.S35 |
Cc1cc(C)c(NC(=O)c2cc3sccc3n2C)c(C)c1 | 103262 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c5c(C)c1.c16cc2sccc2n1C.C46=O.N45 |
O=C(Cn1nc2ccccc2n1)NCC(=O)Nc1cc(F)ccc1F | 917850 | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | n17nc2ccccc2n1.c16cc(F)ccc1F.O=C3C7.C5C4=O.N35.N46 |
CNC(=O)CCN(C)C(=O)c1ccc(OC)c(Br)c1 | 413075 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2] | c16ccc4c(Br)c1.C2(=O)CC5.N35C.C36=O.CN2.O4C |
CS(=O)(=O)N1CCC2(CCN(c3ncccn3)CC2)CC1 | 1491196 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring1][P] | N14CCC2(CC1)CCN5CC2.c15ncccn1.CS4(=O)=O |
O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)N1CCOCC1 | 1598641 | [O][=C][Branch2][Ring1][=Branch2][C][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nnc2c(n1)[nH]c1ccccc12.N13CCOCC1.O=C3CC4.S45 |
CCn1nnc2cc(C(=O)OCC(=O)c3cc(F)ccc3F)ccc21 | 121934 | [C][C][N][N][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | n18nnc2cc6ccc21.c17cc(F)ccc1F.C5C7=O.C46=O.CC8.O45 |
COC(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1 | 364325 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P] | c16ccc7cc1.n18ccnc1.C5CC8.C36=O.C47=O.CO3.N45 |
COc1ccc(F)cc1C(=O)NCCNc1cnccn1 | 600686 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13ccc(F)cc17.c16cnccn1.C27=O.C4C5.CO3.N24.N56 |
CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)N1CCCCC1 | 233147 | [C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc6cc1.N16CCCC1=O.N13CCCCC1.CC4C3=O.N45 |
CCCCNC1=NS(=O)(=O)c2cc(OCC)ccc2N1 | 842964 | [C][C][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring2][O][C][C][=C][C][=C][Ring1][=Branch2][N][Ring1][#C] | N5C1=NS(=O)(=O)c2cc4ccc2N1.CCCC5.O34.C3C |
CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C(C)C | 1371803 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][C][Branch1][C][C][C] | c17sc6nc19.c18ccco1.C37=O.C48=O.C9(C)C.CC5.O35.N46 |
CC(=O)N(C)CC(=O)N(C)Cc1nc2ccccc2s1 | 600351 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.C5C4=O.CC3=O.N35C.N46C.C67 |
CCOc1ncccc1-c1ccc(F)c(C(N)=O)c1 | 1504801 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c15ccc(F)c4c1.c13ncccc15.C4(N)=O.CC2.O23 |
Cc1ccnc(NC(=O)COc2ccccc2F)c1 | 1690038 | [C][C][=C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | Cc1ccnc6c1.c15ccccc1F.C3(=O)C4.N36.O45 |
CCN(CCO)C(=O)Cn1c(=O)cnc2ccccc21 | 1553438 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16c(=O)cnc2ccccc21.C3(=O)C6.N345.C5CO.CC4 |
COCCNc1nc(-c2ccccc2OC)cs1 | 1778494 | [C][O][C][C][N][C][=N][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][S][Ring1][=N] | c17ccccc14.c16nc7cs1.C3C5.CO3.N56.O4C |
Cc1cccc(C)c1NC(=O)CCc1ccc2[nH]ccc2c1 | 1483520 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]ccc2c1.Cc1cccc(C)c14.C3(=O)CC5.N34 |
CCC(C)NC(=O)C(C)NC(=O)c1cccc(OC)c1F | 1387358 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c17cccc4c1F.C2(=O)C6C.CCC5C.C37=O.N25.N36.O4C |
COc1ccc(CN2CCC(c3nc4ncccc4[nH]3)C2)cc1 | 1813158 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c18nc2ncccc2[nH]1.c15ccc7cc1.N16CCC8C1.CO5.C67 |
Cc1c(Br)cnn1C(C)C(=O)Nc1cc(F)ccc1F | 63646 | [C][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c13cc(F)ccc1F.Cc1c(Br)cnn14.C4(C)C2=O.N23 |
CCN(CC1CC1)C(=O)Nc1cccc(C(=O)N2CCCC2)c1 | 958500 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N] | c18cccc9c1.N15CCCC1.N367.C1%10CC1.C34=O.C59=O.CC6.C7%10.N48 |
COc1ccc(C(C)=O)c(OCc2ccc(C(N)=O)cc2)c1 | 351475 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch2][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c14ccc6c5c1.c18ccc7cc1.C6(C)=O.C7(N)=O.CO4.O35.C38 |
CNc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1 | 124207 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c14ccccc15.N13CCC6CC1.c17ccccc1.C35=O.CN4.C67 |
O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccc(F)c1 | 184524 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C16CC(=O)N7C1.c17ccc(Cl)cc1.c15cccc(F)c1.O=C35.N34.C46 |
COc1ccccc1-c1cccc(C(=O)NC2COCC2OC)c1 | 884139 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][Branch1][O][C][=C][Ring1][S] | c15ccccc18.c18cccc7c1.C16COCC14.C37=O.CO5.N36.O4C |
CC1CN(C(=O)NC2CC2)CC12CCN(c1ccsc1)C2=O | 1752758 | [C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=O] | CC1CN3CC12CCN6C2=O.c16ccsc1.C34=O.C15CC1.N45 |
CC(NS(C)(=O)=O)C(=O)N1CCCC(n2cccn2)C1 | 1863792 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.CC4C3=O.n16cccn1.S5(C)(=O)=O.N45 |
COCCN(Cc1ccccc1)C(=O)NCc1ccco1 | 737635 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c19ccccc1.c18ccco1.C4C5.N256.C23=O.CO4.C69.N37.C78 |
CCOC(=O)N1CCC(Sc2ccnc3ccccc23)CC1 | 24778 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][S][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][P] | c18ccnc2ccccc12.N15CCC7CC1.C45=O.CC6.O46.S78 |
O=C(c1nccc2ccccc12)N1CCn2ncnc2C1 | 1785251 | [O][=C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][N][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2] | c14nccc2ccccc12.N13CCn2ncnc2C1.O=C34 |
Cc1ccc(Oc2ccccc2NC(=O)Cn2ccccc2=O)cc1 | 1040721 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc4cc1.c15ccccc16.n17ccccc1=O.C3(=O)C7.O45.N36 |
CSc1cccc(NC(=O)c2nn(C)c3ccccc3c2=O)c1 | 944608 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | c16nn(C)c2ccccc2c1=O.c17cccc5c1.C46=O.CS7.N45 |
CCn1cc(NC(=O)NCC(C)Oc2ccccc2F)cn1 | 1236904 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][Ring2][Ring1][Ring2] | c16ccccc1F.n19cc8cn1.C7C5C.C34=O.CC9.N38.N47.O56 |
COc1ccccc1OCCN(C)C(=O)c1ccc2cc[nH]c2c1 | 764876 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c18ccc2cc[nH]c2c1.c15ccccc16.C4C7.N37C.C38=O.CO5.O46 |
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