SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)CCCNC(=O)c1cccc(-c2ccc(O)cc2)c1 | 1507601 | [C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=N] | c16cccc7c1.c17ccc(O)cc1.C3(=O)CCC5.C46=O.CN3.N45 |
O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc(F)cc1 | 622357 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c17cnn6c1.c18ccccc1.O=C35.N34.C47.C68 |
CC(C)c1cc(=O)n(CC(=O)NCc2cccs2)cn1 | 1637916 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][P] | c16cc(=O)n5cn1.c17cccs1.C5C3=O.CC6C.N34.C47 |
Cc1cccc(CNC(=O)CC2Oc3ccccc3NC2=O)c1 | 1804705 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | C16Oc2ccccc2NC1=O.Cc1cccc7c1.C4(=O)C6.C57.N45 |
CCCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1 | 289863 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c13ccc(Cl)cc1S4(=O)=O.c15cccnc1.CCC2.O23.N45 |
O=C(Nn1cnc2ccccc21)c1cc(O)nc2ccccc12 | 267555 | [O][=C][Branch1][#C][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | O=C3Nn1cnc2ccccc21.c13cc(O)nc2ccccc12 |
CC(=O)OCc1ccc(-c2ccccc2C#N)cc1 | 365963 | [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][=C] | c16ccccc1C#N.c15ccc6cc1.CC3=O.O34.C45 |
Cc1cn2c(CN(C)C(=O)c3ccncc3F)c(C)nc2s1 | 1346442 | [C][C][=C][N][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cn2c7c(C)nc2s1.c16ccncc1F.N45C.C46=O.C57 |
O=C(Nc1cn[nH]c1)c1ccc(Br)cc1O | 594798 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c14ccc(Br)cc1O.c13cn[nH]c1.O=C24.N23 |
CCOC(=O)CNc1ccc(S(C)(=O)=O)cc1 | 114217 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.C2(=O)C4.CC3.O23.N45 |
CCCC1CN(C(=O)c2ccc(N(CC)CC)nc2)CCO1 | 1330878 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][N][=C][Ring1][O][C][C][O][Ring2][Ring1][Ring1] | C18CN3CCO1.c17ccc6nc1.CCC8.C37=O.N456.C4C.C5C |
COC(=O)c1c(C)[nH]c(C(=O)NCCc2cc(C)ccc2OC)c1C | 391652 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring2][C] | c18c(C)[nH]c7c1C.c19cc(C)ccc15.C38=O.C47=O.C6C9.CO3.N46.O5C |
COc1cccc(-c2noc(COc3ccc(NC(C)=O)cc3)n2)c1 | 180460 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | c16cccc%10c1.c17ccc8cc1.c1%10noc9n1.C4(C)=O.CO6.C59.O57.N48 |
Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N(C)C)cs1 | 135254 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][S][Ring1][O] | c15cc(S3(=O)=O)cs1.Cc1ccccc14.C25=O.N3(C)C.N24 |
CC(C)(C)OC(=O)Nc1ccccc1NC(=O)Cn1cnnn1 | 925994 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | c16ccccc17.n18cnnn1.CC5(C)C.C4(=O)C8.C23=O.O25.N36.N47 |
O=C(Cn1ccccc1=O)NC(c1ccccc1)c1ccncc1 | 1041393 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | n14ccccc1=O.c15ccccc1.c16ccncc1.O=C2C4.C356.N23 |
Cc1ccc(C)c(NC(=O)C(C)Sc2cn[nH]n2)c1 | 1076526 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][=N][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.C3(=O)C4C.c16cn[nH]n1.N35.S46 |
O=C(c1cc(-c2ccco2)n[nH]1)N1CCN(c2ccc(F)cc2)CC1 | 1791924 | [O][=C][Branch1][P][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(F)cc1.c15cc6n[nH]1.c16ccco1.O=C35 |
CC(CN1CCCC1=O)NC(=O)NCC1CCCCO1 | 677135 | [C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][=Branch1] | N16CCCC1=O.C17CCCCO1.CC4C6.C23=O.N24.N35.C57 |
CCOC(=O)Cn1c(CNC(=O)c2ccccn2)nc2ccccc21 | 521312 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n18c9nc2ccccc21.c17ccccn1.C3(=O)C8.C47=O.CC5.O35.C69.N46 |
CC(NC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2 | 1826776 | [C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17ccccn1.CC58.C34=O.N35.N46.C67 |
COc1ccc(OC)c(NC(=O)CNc2cc(F)cc(F)c2)c1 | 1606596 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.c18cc(F)cc(F)c1.C3(=O)C6.CO4.O5C.N37.N68 |
COc1ccc(-c2ccc(CO)s2)cc1OC | 1821997 | [C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1][C][=C][Ring1][=N][O][C] | c13ccc6cc14.c16ccc5s1.CO3.C5O.O4C |
COC(=O)c1ccc(C)c(OCC(=O)N2CCc3ccccc3C2)c1 | 517503 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N15CCc2ccccc2C1.c18ccc(C)c7c1.C6C5=O.C48=O.CO4.O67 |
Cc1c(CC(C#N)C(=O)Nc2cccc(O)c2)cnn1C | 833420 | [C][C][=C][Branch2][Ring1][#Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][Ring1][C] | Cc1c5cnn1C.C5C(C#N)C3=O.c14cccc(O)c1.N34 |
COc1cccc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)c1 | 416799 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc6c1.N16CCN4CC1.c18ccc7cc1.C48=O.N7(C)C.CO5 |
COc1ccccc1CN1CC(C(=O)NCC2CCCO2)CC1=O | 15000 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C][=O] | c14ccccc19.N17CC6CC1=O.C18CCCO1.C36=O.CO4.C79.N35.C58 |
Cc1nnsc1SCCNC(=O)c1c(F)cccc1F | 126257 | [C][C][N][=N][S][C][=Ring1][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.Cc1nnsc16.C4C3.C25=O.S46.N23 |
Cn1cnnc1CNc1ccc(C(=O)N2CCc3ccccc32)cc1 | 1557043 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | N14CCc2ccccc21.c16ccc7cc1.Cn1cnnc18.C47=O.C58.N56 |
CC1Oc2ccccc2N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O | 1627937 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | CC1Oc2ccccc2N(CC4=O)C1=O.c15ccc2c(c1)CCC2.N45 |
CCOCCNC(=O)Nc1cccc(Cl)c1OCC | 1658221 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C] | c19cccc(Cl)c17.C5C8.C23=O.CC4.O45.N28.N39.O67.C6C |
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(C)s2)c1C | 80802 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | c17c(C)[nH]c5c1C.c16ccc(C)s1.C5(=O)C4.CC7=O.C36=O.O34 |
Cc1ccccc1CNC(=O)Nc1cccc(S(N)(=O)=O)c1 | 414280 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c15cccc(S(N)(=O)=O)c1.Cc1ccccc16.C23=O.C46.N24.N35 |
COc1cccc(CCC(=O)NCc2c(C)cc(C)[nH]c2=O)c1 | 391674 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=C][Ring2][Ring1][Branch1] | c17c(C)cc(C)[nH]c1=O.c14cccc6c1.C6CC3=O.CO4.N35.C57 |
COc1ccc(CN(C(=O)c2cccc(OC)c2F)C2CC2)cc1 | 1379187 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | c18cccc5c1F.c14ccc9cc1.N367.C38=O.C17CC1.CO4.C69.O5C |
COc1ccc(NC(=O)Cn2cnc3sccc3c2=O)cc1OC | 170045 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Ring2][O][C] | n18cnc2sccc2c1=O.c15ccc7cc16.C4(=O)C8.CO5.N47.O6C |
NC(=O)CSc1nnc2sc3ccccc3n12 | 70350 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c15nnc2sc3ccccc3n12.NC(=O)C4.S45 |
Cc1cc(Cl)ccc1-n1nc(CO)c(=O)cc1C | 1722443 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][N][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][C] | n13nc2c(=O)cc1C.Cc1cc(Cl)ccc13.C2O |
CC1CCC(NC(=O)NC2CCN(C(=O)c3ccco3)CC2)CC1 | 610204 | [C][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][#Branch1] | CC1CCC7CC1.C18CCN6CC1.c19ccco1.C45=O.C69=O.N47.N58 |
O=C(Nc1cccc2c1CCCC2)c1ccc(N2CCCC2=O)cc1 | 275703 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c14cccc2c1CCCC2.c15ccc6cc1.N16CCCC1=O.O=C35.N34 |
CCC(C)c1ccc(-c2cc(CO)nn2COC)cc1 | 1127955 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][O][C][C][=C][Ring1][S] | c15ccc6cc1.c16cc4nn13.CCC5C.C3OC.C4O |
CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccc(F)cc1 | 161758 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.N13CCCC17.CC5(C)C.C23=O.C47=O.O25.N46.C68 |
CCc1ccc(OC(=O)c2ccc(OC)nn2)cc1 | 1177111 | [C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][P] | c17ccc5cc1.c16ccc4nn1.C36=O.CC7.O35.O4C |
CCn1c(C)ccc(-c2noc(CCC(=O)NC(C)(C)C)n2)c1=O | 615473 | [C][C][N][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C][C][Ring2][Ring1][Branch1][=O] | n15c(C)ccc7c1=O.c17noc6n1.C6CC3=O.C4(C)(C)C.CC5.N34 |
O=C(NCCCO)Nc1cccc(N2CCNC2=O)c1 | 638605 | [O][=C][Branch1][=Branch1][N][C][C][C][O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.N17CCNC1=O.C5CCO.O=C34.N35.N46 |
O=C(CC12CC3CC(CC(O)(C3)C1)C2)N1CCCc2cccc(F)c21 | 1536145 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O] | C125CC3CC(C1)CC(O)(C3)C2.N14CCCc2cccc(F)c21.O=C4C5 |
CC(CO)NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 | 715299 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N] | c16cc(Cl)ccc1Cl.c15ccc6o1.CC4CO.C35=O.N34 |
O=C1NCCN(C(=O)CCc2ccc(F)cc2)C1c1ccccc1 | 1704019 | [O][=C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCCN3C15.c14ccc(F)cc1.c15ccccc1.C3(=O)CC4 |
COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ncoc2C)c1 | 1387499 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16ccc(Cl)c(S5(=O)=O)c1.c17ncoc1C.C36=O.CO3.N45.C47 |
CCC(C)NC(=O)c1cccc(CNC(=O)c2cccnc2OC)c1 | 998545 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][C] | c18cccc%10c1.c19cccnc15.CCC6C.C38=O.C49=O.N36.C7%10.N47.O5C |
Cc1cc(CNC(=O)C2(Sc3ccccc3)CCCC2)on1 | 947539 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][N][O][N][=Ring2][Ring1][Branch1] | Cc1cc8on1.C167CCCC1.c19ccccc1.C47=O.C58.N45.S69 |
COCCCNC1=NS(=O)(=O)c2cc(N(C)C)ccc2N1 | 843186 | [C][O][C][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][Ring1][#C] | N4C1=NS(=O)(=O)c2cc5ccc2N1.C3CC4.N5(C)C.CO3 |
CC1CN(Cc2ccccc2CNC(=O)NCCCO)CC(C)O1 | 633852 | [C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN5CC(C)O1.c18ccccc19.C7CCO.C34=O.C58.C69.N36.N47 |
CCCc1sc(C(=O)NC(C)CO)cc1CC | 460173 | [C][C][C][C][S][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][=C][C][=Ring1][N][C][C] | c15sc4cc16.C3(C)CO.CCC5.C24=O.N23.C6C |
c1ccc(-n2nnnc2-c2ccc3c(c2)OCCO3)cc1 | 432207 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc2c(c1)OCCO2.c1ccc4cc1.n14nnnc15 |
Cc1ccc(CC(=O)Nc2cccc(S(C)(=O)=O)c2)s1 | 667724 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring1] | c14cccc(S(C)(=O)=O)c1.Cc1ccc5s1.C5C3=O.N34 |
Cn1c(SCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2C | 250819 | [C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | Cn1c5nc2c1c(=O)[nH]c(=O)n2C.c14ccccn1.S35.C34 |
COc1cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl | 19612 | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | c13cc(S(=O)(=O)n2cnc(C)c2)ccc1Cl.CO3 |
Cn1cc(C(=O)NCCOc2ccc3ccccc3n2)cn1 | 1347267 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c16ccc2ccccc2n1.Cn1cc8cn1.C48=O.C7C5.N47.O56 |
Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)NCC(O)CO | 1400939 | [C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O] | Cc1cc7ccc16.c17cccc(Cl)c1.C5C(O)CO.C34=O.N36.N45 |
CCNC(=O)C1CCCN1c1nnc(N2CCCC2=O)s1 | 279501 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][S][Ring1][O] | C16CCCN15.c15nnc7s1.N17CCCC1=O.C36=O.CC4.N34 |
CC1NC2(CCN(C(=O)c3ccco3)CC2)N(Cc2ccco2)C1=O | 1636588 | [C][C][N][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][#Branch1][=O] | CC1NC2(CCN4CC2)N6C1=O.c15ccco1.c17ccco1.C45=O.C67 |
CSc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)C)CC2)cc1 | 1596099 | [C][S][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.N14CCC5CC1.C35=O.N3(C)C.CS6 |
CCn1ncc2ccc(NC(=O)C3Cc4ccccc4C(=O)O3)cc21 | 885733 | [C][C][N][N][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | C17Cc2ccccc2C(=O)O1.n18ncc2ccc6cc21.C57=O.CC8.N56 |
CCC1CCCCN1C(=O)C(C)NS(=O)(=O)c1cnn(C)c1 | 1902916 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S4(=O)(=O)c1cnn(C)c1.C15CCCCN12.C2(=O)C3C.CC5.N34 |
O=C(CC1NC(=O)c2ccccc21)NC1CCC(O)CC1 | 1569050 | [O][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | O=C3CC1NC(=O)c2ccccc21.C14CCC(O)CC1.N34 |
CC(C)C(C)NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C | 639723 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C] | C3(=O)CS(=O)(=O)c1nnc5n1C.CC(C)C4C.C15CC1.N34 |
Cc1csc(NC(=O)CCNS(=O)(=O)c2ccccc2F)n1 | 344641 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccccc1F.Cc1csc6n1.C3(=O)CC4.N36.N45 |
CC1CCN(C(=O)NCCOc2ccc3c(c2)CCC(=O)N3)CC1 | 1229228 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)CCC(=O)N2.CC1CCN4CC1.C45=O.C8C6.N58.O67 |
CCOc1nc(CC)nc(NCc2ccc(F)cc2)c1N | 1244893 | [C][C][O][C][=N][C][Branch1][Ring1][C][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][N] | c14nc7nc6c1N.c18ccc(F)cc1.CC3.O34.C7C.N56.C58 |
CC(C)(C)OC(=O)N1CCC(OC(F)(F)F)C1 | 1401023 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | N13CCC5C1.O5C(F)(F)F.CC4(C)C.C23=O.O24 |
Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1 | 21441 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Ring1][=N][C][C][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch2] | c16nc2n(C)c3ccccc3n2c15.Cc1ccc6cc1.C5CC(N)=O |
Cc1cc(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)cn1 | 506075 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)n6cn1.c14ccc5cc1.C6C3=O.C5(N)=O.N34 |
CCc1ncc(C(=O)NCCSc2nnnn2C)cn1 | 1453483 | [C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=N][Ring2][Ring1][C] | c17ncc6cn1.c18nnnn1C.C36=O.C4C5.CC7.N34.S58 |
CC(O)CN(CC(C)O)C(=O)C1(c2ccccc2)CCCC1 | 1804862 | [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C167CCCC1.c17ccccc1.CC(O)C4.C5C(C)O.N345.C36=O |
CN(C(=O)COc1c(Cl)cc(N)cc1Cl)C1CC1 | 678827 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][Cl][C][C][C][Ring1][Ring1] | c14c(Cl)cc(N)cc1Cl.C2(=O)C3.CN25.C15CC1.O34 |
CC(C)OCC(=O)Nc1ccc(Oc2cccc3[nH]ccc23)nc1 | 1032068 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][=C][Ring1][S] | c18cccc2[nH]ccc12.c19ccc7nc1.C6C4=O.CC5C.O56.N49.O78 |
Cn1nccc1CNC(=O)N1CCN(C(=O)C2CCCCC2)CC1 | 906383 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCN5CC1.Cn1nccc18.C17CCCCC1.C34=O.C57=O.C68.N36 |
Cc1noc(C)c1S(=O)(=O)Oc1ccc(F)cc1F | 935032 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | Cc1noc(C)c1S(=O)(=O)O2.c12ccc(F)cc1F |
NC(=O)c1ccc(F)c(CSc2ccc(O)cc2)c1 | 503668 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S] | c14ccc(F)c5c1.c16ccc(O)cc1.NC4=O.C35.S36 |
Cc1ccnc(NCc2ccc(O)c3ncccc23)c1 | 1625662 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16ccc(O)c2ncccc12.Cc1ccnc5c1.N45.C46 |
CCc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1 | 106221 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.c18nnc7s1.C4(=O)C5.CC8.N47.O56 |
CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)CNS(C)(=O)=O | 1684952 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc(F)cc(F)c1.C4C2=O.C3(=O)C5.S6(C)(=O)=O.CN34.N27.N56 |
Cc1cccc2c1N(C(=O)c1cccc(=O)n1C)CCC2 | 1334477 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][S] | Cc1cccc2c1N3CCC2.c14cccc(=O)n1C.C34=O |
CCCCN(Cc1ccccc1F)C(=O)c1cc(C)nn1C | 1535885 | [C][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c16ccccc1F.c15cc(C)nn1C.CCCC3.N234.C25=O.C46 |
CC(NC(=O)CCOc1ccccc1)c1ccccc1 | 8790 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c16ccccc1.C2(=O)CC3.CC56.N25.O34 |
CC1=C(C(=O)NCc2cnc(C)cn2)C(c2cccs2)NC(=O)N1 | 916602 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c15cnc(C)cn1.c16cccs1.N34.C45 |
O=C(Cn1cnc(C2CCC2)cc1=O)c1ccc2c(c1)OCCO2 | 1344320 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c13ccc2c(c1)OCCO2.n14cnc5cc1=O.O=C3C4.C15CCC1 |
CC(CNC(=O)c1ccncc1)N(C)c1ccccc1 | 519158 | [C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccncc1.c15ccccc1.CC3C4.C26=O.N35C.N24 |
CC(Oc1ccc(Cl)cc1C(N)=O)C(=O)NCC(F)(F)F | 271388 | [C][C][Branch2][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c14ccc(Cl)cc16.CC3C2=O.C5C(F)(F)F.C6(N)=O.O34.N25 |
O=C(c1ccnc(-n2cnnc2)c1)N1CCCC2(CCCO2)CC1 | 1759100 | [O][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][C][C][Branch1][#Branch1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O] | N13CCCC2(CCCO2)CC1.c14ccnc5c1.n15cnnc1.O=C34 |
CC(=O)NCC1CCN(C(=O)c2ccc(C)[nH]c2=O)CC1 | 1077648 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][S] | c16ccc(C)[nH]c1=O.C17CCN4CC1.CC3=O.C46=O.N35.C57 |
COc1ccc(NC(=O)Cn2c(N)nnc2SC)cc1Cl | 52443 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][C][Cl] | c14ccc5cc1Cl.n16c7nnc1N.C3(=O)C6.CO4.N35.S7C |
COc1cccc(C(O)COc2ccccc2-c2nnco2)c1 | 1464775 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14cccc6c1.c15ccccc17.c17nnco1.C6(O)C3.CO4.O35 |
COc1ccccc1NC(=O)NCCc1cn(C)c2ncccc12 | 1680921 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cn(C)c2ncccc12.c15ccccc17.C34=O.C6C8.CO5.N37.N46 |
Cc1cc(=O)oc2c(C)c(OCC(=O)Nc3cccnc3)ccc12 | 1599496 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Cc1cc(=O)oc2c(C)c6ccc12.c17cccnc1.C5C4=O.O56.N47 |
CC(CO)NC(=O)C1CC=CCC1c1nc2ccccc2s1 | 1555004 | [C][C][Branch1][Ring1][C][O][N][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] | c16nc2ccccc2s1.C15CC=CCC16.CC4CO.C35=O.N34 |
CCc1nnc(CN(CC)C(=O)Nc2cnns2)o1 | 1508461 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][N][=N][S][Ring1][Branch1][O][Ring1][P] | c18nnc9o1.c17cnns1.N356.C34=O.CC8.C59.C6C.N47 |
N#Cc1cccc(NCC(=O)Nc2ccc(Cl)cc2)c1 | 164181 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16ccc(Cl)cc1.C4C3=O.N45.N36 |
COc1c(Cl)cc(C(=O)N2CCN(CCO)CC2)cc1Cl | 458528 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | c14c(Cl)cc6cc1Cl.N13CCN5CC1.C36=O.C5CO.CO4 |
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