SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(Cc1ccccc1)C(=O)Cn1ncn2cccc2c1=O | 142425 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O] | n15ncn2cccc2c1=O.c16ccccc1.C3(=O)C5.CN34.C46 |
Cc1cc(C)n(C2CCN(C(=O)Cc3ccsc3)CC2)n1 | 355500 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n6n1.C16CCN4CC1.c15ccsc1.C4(=O)C5 |
Cc1cccc(NC(=O)c2cc3c(F)cccc3s2)n1 | 180347 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | c16cc2c(F)cccc2s1.Cc1cccc5n1.C46=O.N45 |
CCc1nnc(CNc2cc(NC(=O)OC(C)(C)C)ccc2C)n1C | 1480843 | [C][C][C][=N][N][=C][Branch2][Ring1][N][C][N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][N][Ring2][Ring1][=Branch1][C] | c17cc8ccc1C.c19nnc%10n1C.C5(C)(C)C.C34=O.CC9.C6%10.N67.N48.O35 |
O=C(NCCc1c[nH]c2ccccc12)c1ccc(-n2cncn2)cc1 | 174156 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16c[nH]c2ccccc12.c15ccc7cc1.n17cncn1.O=C35.C4C6.N34 |
Cc1cc2c(cc1C(=O)NCc1ccccc1F)OCCCO2 | 616509 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][C][O][Ring2][Ring1][Ring2] | Cc1cc2c(cc15)OCCCO2.c16ccccc1F.C35=O.N34.C46 |
COc1ccc(CNC(=O)c2ccc(Cl)cc2O)cc1OC | 1045164 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.c17ccc(Cl)cc1O.C37=O.CO4.C68.N36.O5C |
COc1cc(OC)cc(C(=O)Nc2nccs2)c1 | 8949 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][S] | c14cc5cc7c1.c16nccs1.C37=O.CO4.O5C.N36 |
CCC(C(=O)NCc1cccs1)N1C(=O)CCn2nc(C)cc21 | 339532 | [C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][Ring1][O] | CCC(C3=O)N1C(=O)CCn2nc(C)cc21.c15cccs1.N34.C45 |
Cc1ccc(NC(=O)c2ccn(C3CCCC3)n2)cc1F | 398760 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc5cc1F.c16ccn7n1.C17CCCC1.C46=O.N45 |
O=C(Cn1cnc2sccc2c1=O)Nc1ccc2c(c1)OCCO2 | 178207 | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | n15cnc2sccc2c1=O.c14ccc2c(c1)OCCO2.O=C3C5.N34 |
CC(=O)NCCc1ccc(C(=O)N2CCN(CCO)CC2)cc1 | 1276085 | [C][C][=Branch1][C][=O][N][C][C][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][=C][Ring1][P] | c18ccc7cc1.N14CCN6CC1.CC3=O.C5C8.C47=O.C6CO.N35 |
Cc1nc(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)cs1 | 1307353 | [C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=C][S][Ring2][Ring1][#Branch1] | c15cccn7c1=O.c18ccc(F)cc1.Cc1nc6cs1.C46=O.N45.C78 |
CC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCCCO2 | 375836 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c16ccccc1.CC4C3=O.S46.N35 |
Cc1cccc(C)c1OC1CCN(c2cncc(C(N)=O)n2)CC1 | 1342745 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][N][Branch1][S][C][=C][N][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][=Branch2][C][C][Ring1][#C] | Cc1cccc(C)c14.C13CCN5CC1.c15cncc6n1.C6(N)=O.O34 |
CC(=O)Nc1ccc(C(=O)N(CCCO)C(C)C)s1 | 504202 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][Branch1][C][C][C][S][Ring1][#C] | c16ccc7s1.C4CCO.CC2=O.C37=O.N345.C5(C)C.N26 |
Cn1cc(CNC(=O)NCc2cccc(C#N)c2)cn1 | 668858 | [C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | c18cccc(C#N)c1.Cn1cc7cn1.C34=O.C57.N35.N46.C68 |
COc1ccccc1NC(=O)CNc1ccc(-n2cncn2)cc1 | 620804 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccccc16.c17ccc8cc1.n18cncn1.C3(=O)C5.CO4.N36.N57 |
Nc1c(C(=O)OCc2ccccc2)[nH]c(=O)[nH]c1=O | 52181 | [N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | Nc1c5[nH]c(=O)[nH]c1=O.c16ccccc1.C35=O.O34.C46 |
Cn1c(=O)ccn(CC(=O)N2CCOCC23CCCC3)c1=O | 1923797 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | N14CCOCC12CCCC2.Cn1c(=O)ccn5c1=O.C5C4=O |
COc1ccccc1OCCSc1nnnn1C | 1233802 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c13ccccc14.c16nnnn1C.C2C5.CO3.O24.S56 |
CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(OC)nn2)cc1 | 1177328 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][P] | c1%10ccc8cc1.c19ccc5nn1.N367.C3%10=O.C49=O.CC6.C7C.N48.O5C |
CCc1ccc(Cl)c(CC)c1NC(=O)NCCOC | 583886 | [C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C] | c17ccc(Cl)c8c16.C23=O.C5C4.CC7.C8C.N26.N35.O4C |
CCn1c(C)nnc1SCc1cccc(F)c1 | 260458 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n13c5nnc1C.c14cccc(F)c1.CC3.S25.C24 |
O=C(NCc1cnn2ccccc12)c1cccc(Br)c1 | 1887241 | [O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cnn2ccccc12.c15cccc(Br)c1.O=C35.N34.C46 |
CCOc1cc(F)ccc1NCc1cccnc1C | 1351906 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C] | c13cc(F)ccc15.c16cccnc1C.CC2.O23.N45.C46 |
Cc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)c(C)c1 | 1372825 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c14c[nH]cc(Br)c1=O.C35=O.N34 |
O=C(NCCC(=O)N1CCCC1)Nc1cnn(CC2CCCO2)c1 | 1232218 | [O][=C][Branch1][#C][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O] | c17cnn8c1.C6CC5=O.N15CCCC1.C19CCCO1.O=C34.N36.N47.C89 |
CC(C#N)CN(C)C(=O)C(C)NC(=O)c1cccs1 | 689731 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC(C#N)C4.C2(=O)C5C.c16cccs1.N24C.C36=O.N35 |
CC(Cn1cncn1)NC(=O)c1ccc(CCC(C)(C)O)cc1 | 1032775 | [C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N] | c14ccc6cc1.C6CC(C)(C)O.n15cncn1.CC3C5.C24=O.N23 |
Cc1cc(C)n(Cc2ccc(C(=O)NCc3cccs3)o2)n1 | 21892 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][=C][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n7n1.c18ccc6o1.c19cccs1.C46=O.C78.N45.C59 |
CC(C)(C)n1cc(C(=O)Oc2ccc3c(c2)OCO3)cn1 | 659338 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring1][P] | c15ccc2c(c1)OCO2.n17cc6cn1.CC7(C)C.C46=O.O45 |
O=C(Nc1ncc(Cl)cn1)c1ccc(Cl)cc1 | 46378 | [O][=C][Branch1][=N][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ncc(Cl)cn1.c14ccc(Cl)cc1.O=C24.N23 |
O=C1OCCN1CCc1nc(-c2ccccc2)cs1 | 612266 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | O=C1OCCN13.c14nc5cs1.c15ccccc1.C3C4 |
CCOC(=O)c1nc(Nc2ccc(F)cc2F)c2c(C)noc2n1 | 1623015 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17nc5c2c(C)noc2n1.c16ccc(F)cc1F.C37=O.CC4.O34.N56 |
CN(C(=O)CC1OCCc2ccccc21)c1ccc(Cl)cn1 | 1115370 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | C3(=O)CC1OCCc2ccccc21.c14ccc(Cl)cn1.CN34 |
CC(=O)NCCCN(C)C(=O)COc1ccc2ccc(=O)oc2c1 | 957134 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | c16ccc2ccc(=O)oc2c1.C7CC8.C4(=O)C5.CC3=O.N48C.N37.O56 |
CC(OC(=O)C1CCCN(C(N)=O)C1)c1ccc(Cl)cc1 | 921569 | [C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C15CCCN3C1.c16ccc(Cl)cc1.CC46.C25=O.C3(N)=O.O24 |
N#CC(NC(=O)c1cccc(F)c1)C1CCCCC1 | 524940 | [N][#C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c14cccc(F)c1.C15CCCCC1.N#CC35.C24=O.N23 |
O=C(CCNC(=O)c1scc2c1OCO2)NC1CCCCC1 | 1714918 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][O][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17scc2c1OCO2.C16CCCCC1.O=C3CC5.C47=O.N45.N36 |
CCC1(CNC(=O)NCc2cn(-c3ccc(OC)cc3)nn2)CC1 | 1296073 | [C][C][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=N][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | c1%12ccc6cc1.c19cn%12nn1.C1%10%11CC1.C45=O.CC%10.C7%11.N47.N58.C89.O6C |
CC(NC(=O)N1CCOCC1C1CC1)c1ccc(C#N)cc1 | 1360959 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.N13CCOCC16.CC45.C23=O.C16CC1.N24 |
O=C(CC1(O)CCCCC1)N1CCOC(c2ccc(Cl)cc2)C1 | 1064882 | [O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | C14(O)CCCCC1.N13CCOC5C1.c15ccc(Cl)cc1.O=C3C4 |
CCOC(=O)Nc1ccc(OC(=O)C2CCN(C(C)=O)CC2)cc1 | 1202166 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c19ccc8cc1.C1%10CCN6CC1.C35=O.C4%10=O.C6(C)=O.CC7.O37.N59.O48 |
CCn1nc(-c2ccc(F)cc2)cc(CC#N)c1=O | 1243917 | [C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][S][=O] | n13nc5cc4c1=O.c15ccc(F)cc1.C4C#N.CC3 |
O=C(CCNC(=O)c1ccnc2[nH]ccc12)Nc1nccs1 | 1714283 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c17ccnc2[nH]ccc12.O=C3CC5.c16nccs1.C47=O.N45.N36 |
CCCCNC(=O)N(C)Cc1c(C)nn(CC)c1C | 433901 | [C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][Branch2][C] | c17c(C)nn6c1C.CCCC4.C23=O.N35C.N24.C57.C6C |
CCc1cccc(CC)c1NC(=O)CN1CCOC(C)(C)C1 | 1893436 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c15cccc6c14.N13CCOC(C)(C)C1.C2(=O)C3.CC5.C6C.N24 |
O=C(NCc1nc(-c2ccccc2)no1)c1ccc(Cl)cc1 | 188248 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c16nc7no1.c17ccccc1.O=C35.N34.C46 |
CCn1ncc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)c1C | 1240487 | [C][C][N][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Branch1][C] | N14CCN7C(=O)C1.n16ncc5c1C.c17ccccc1C.C45=O.CC6 |
CCCn1ncc(S(=O)(=O)NC(C)CC)c1N | 1722819 | [C][C][C][N][N][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][N] | n14ncc(S3(=O)=O)c1N.C2(C)CC.CCC4.N23 |
COCCN1CCN(C(=O)Cc2ccn[nH]2)CC1=O | 1418598 | [C][O][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][=C][=O] | N15CCN3CC1=O.c16ccn[nH]1.C3(=O)C6.C4C5.CO4 |
Cc1ccc(C(O)CN2CCc3ccccc32)cc1 | 424915 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | N14CCc2ccccc21.Cc1ccc5cc1.C5(O)C4 |
CCn1cc(C(=O)N2CCCC(n3cncn3)C2)cn1 | 1018254 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O][C][=N][Ring2][Ring1][C] | N14CCCC7C1.n16cc5cn1.n17cncn1.C45=O.CC6 |
O=C(Cn1ncc2ccccc2c1=O)NCCC1CCCC1 | 1612298 | [O][=C][Branch1][P][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][C][Ring1][Branch1] | n15ncc2ccccc2c1=O.C16CCCC1.O=C3C5.C4C6.N34 |
CCOc1cc(C#N)ccc1OC(=O)c1ccc(-n2ccnn2)cc1 | 1909707 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15cc(C#N)ccc16.c17ccc8cc1.n18ccnn1.C37=O.CC4.O45.O36 |
Cc1occc1C(=O)Nc1cc(N)c(F)cc1F | 481869 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c13cc(N)c(F)cc1F.Cc1occc14.C24=O.N23 |
Cc1cccc(N)c1C(=O)NCCc1ccccn1 | 306580 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cccc(N)c14.c15ccccn1.C24=O.C3C5.N23 |
CCOc1ccc(CN(C)C(=O)Nn2cnc3ccccc32)cc1 | 206243 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | C4(=O)Nn1cnc2ccccc21.c16ccc8cc1.N47C.CC5.O56.C78 |
O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCC1 | 169978 | [O][=C][Branch2][Ring1][N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][N][C][C][C][Ring1][Ring2] | c14cc5nc2ccccc12.c15ccc(F)cc1.N13CCC1.O=C34 |
CCOCc1ccc(CNC(=O)c2cccc(OC)c2F)cc1 | 1382070 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Ring1] | c18cccc6c1F.c19ccc%10cc1.C38=O.CC4.O45.C59.C7%10.N37.O6C |
COC(=O)Cc1ccc(OC(=O)c2cc(C(C)C)[nH]n2)cc1 | 659694 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][=C][Ring1][P] | c18ccc5cc1.c16cc7[nH]n1.C3(=O)C8.C46=O.C7(C)C.CO3.O45 |
COc1ccccc1CCNC(=O)c1cccc(N(C)C)c1 | 270290 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c13ccccc17.c16cccc5c1.C7C4.C26=O.N5(C)C.CO3.N24 |
CC(C)NC(=O)COC(=O)c1sc2ccccc2c1Cl | 71887 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c17sc2ccccc2c1Cl.C4(=O)C5.CC6C.C37=O.N46.O35 |
CC(C)CNS(=O)(=O)c1ccc2c(c1)CNCC2 | 309815 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)CNCC2.CC(C)C3.N34 |
C#CCOc1cccc(C2CC(O)=Nc3c2ncn3-c2cccnc2)c1 | 523069 | [C][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc(C2CC(O)=Nc3c2ncn36)c1.c16cccnc1.C#CC4.O45 |
COCC(C)NC(=O)CSc1ccc(N)cc1F | 487724 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] | c16ccc(N)cc1F.C3C4C.C2(=O)C5.CO3.N24.S56 |
CC(C)NC(=O)c1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cc1 | 1436789 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18cn(C)nc19.C9(C)(C)C.CC5C.C37=O.C48=O.N35.N46 |
CNC(=O)c1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1C | 1843171 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C][C] | c16cccc5c1C.n17c(C)c(C)sc1=O.C4(=O)C7.C36=O.CN3.N45 |
C=CCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 | 1511472 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc4c(C)c1.C3C2=O.C=CC5.N2(C)C.N56.O34 |
CCc1cc(NCC2(c3ccccc3)CCOCC2)n2ncnc2n1 | 982987 | [C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | c16cc5n2ncnc2n1.C178CCOCC1.c18ccccc1.CC6.N45.C47 |
CCC(C)NC(=O)C1CC(=O)N(c2cnn(C(C)C)c2)C1 | 1499498 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][Ring1][=C] | C15CC(=O)N7C1.c17cnn6c1.CCC4C.C35=O.C6(C)C.N34 |
CS(=O)(=O)c1ccc(C(=O)N2CCC(=O)CC2)cc1 | 72961 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | CS(=O)(=O)c1ccc4cc1.N13CCC(=O)CC1.C34=O |
CCN(C)C(=O)NC(C)c1c(C)nn(CC(F)(F)F)c1C | 1485503 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C] | c17c(C)nn6c1C.C6C(F)(F)F.N24C.C23=O.C57C.CC4.N35 |
O=C(CC1CSc2nccc(=O)n21)NC1CCCCCC1 | 261403 | [O][=C][Branch2][Ring1][C][C][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][C][Ring1][#Branch1] | O=C3CC1CSc2nccc(=O)n21.C14CCCCCC1.N34 |
CC(=O)c1ccc(NC(=O)C2CN(C(=O)c3cnccn3)C2)cc1 | 964987 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c19ccc6cc1.c17cnccn1.C18CN5C1.CC9=O.C48=O.C57=O.N46 |
Cn1cccc1C(O)CNC(=O)COc1ccc(Cl)cc1Cl | 1080419 | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.Cn1cccc16.C6(O)C5.C2(=O)C3.N25.O34 |
Cn1cc(-c2noc(CC3CC4CCC3C4)n2)cn1 | 1909791 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=N][Ring1][=N][C][=N][Ring2][Ring1][C] | C16CC2CCC1C2.Cn1cc7cn1.c17noc5n1.C56 |
Cc1ncncc1C(=O)N1CCC(C(O)CCc2ccccc2)CC1 | 1159387 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | Cc1ncncc14.N13CCC5CC1.c16ccccc1.C5(O)CC6.C34=O |
Cc1nc(C)c(CCC(=O)NCc2cccc(Cl)c2)c(=O)[nH]1 | 287082 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1nc(C)c5c(=O)[nH]1.c16cccc(Cl)c1.C5CC3=O.N34.C46 |
Cc1cc(N2CCCC2CC(=O)c2ccc(F)cc2)ncn1 | 1486897 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Branch1] | Cc1cc3ncn1.c14ccc(F)cc1.N13CCCC15.C5C4=O |
CC(=O)c1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2 | 1811344 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][O][Ring2][Ring1][C] | c16cc2c(cc15)OCO2.C17CC2CCC1C2.C4(=O)C7.CC6=O.N45 |
COCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1 | 183060 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)NC15.c15ccccc1.C3C4.CO3.O24 |
O=C(Cc1cccc(F)c1)Nc1cc(Cl)ccc1-n1cncn1 | 182753 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | c13cc(Cl)ccc15.c14cccc(F)c1.n15cncn1.O=C2C4.N23 |
COCC(=O)NCCn1ccnc1-c1ncccn1 | 1525692 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | n15ccnc16.c16ncccn1.C3C2=O.C4C5.CO3.N24 |
O=C(CC1OC(=O)c2ccccc21)Nc1cc(F)c(F)c(F)c1 | 1183062 | [O][=C][Branch2][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | O=C3CC1OC(=O)c2ccccc21.c14cc(F)c(F)c(F)c1.N34 |
CN(c1ccccc1Oc1ccccc1)S(=O)(=O)c1c[nH]cn1 | 1880300 | [C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1] | S4(=O)(=O)c1c[nH]cn1.c15ccccc12.c13ccccc1.CN45.O23 |
CCC1CN(C)c2ccccc2CN1C(=O)CCc1c(C)noc1C | 1304445 | [C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | C14CN(C)c2ccccc2CN13.c15c(C)noc1C.C3(=O)CC5.CC4 |
COc1ccc(C(=O)NCC(C)(C)C)cc1OC | 1098910 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C][O][C] | c13ccc6cc14.C5C(C)(C)C.C26=O.CO3.N25.O4C |
CCOC(C)c1noc(Cn2c(-c3ccccc3C)noc2=O)n1 | 1184044 | [C][C][O][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Ring1][N][=O][=N][Ring2][Ring1][Ring1] | n16c9noc1=O.c19ccccc1C.c17noc8n1.C57C.CC4.O45.C68 |
CC1CCN(C(=O)Cn2ncc3cccn3c2=O)CC1 | 223417 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][Ring2][Ring1][Ring1] | n15ncc2cccn2c1=O.CC1CCN4CC1.C4(=O)C5 |
COc1cc(Cl)c(C)cc1NC(=O)C(NC(C)=O)C(C)C | 480437 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C] | c14cc(Cl)c(C)cc16.C2(=O)C5C(C)C.C3(C)=O.CO4.N26.N35 |
CC(NC(=O)Nc1cccc(C#N)c1)c1ccccn1 | 1656453 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cccc(C#N)c1.c16ccccn1.CC46.C23=O.N24.N35 |
CC(N(C)C(=O)CNC(=O)c1ccsc1)C(C)(C)C | 663486 | [C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC4C(C)(C)C.c16ccsc1.C2(=O)C5.N24C.C36=O.N35 |
COc1ccc(S(=O)(=O)NCCCn2nc(C)cc2C)cc1 | 63907 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c13ccc(S5(=O)=O)cc1.n16nc(C)cc1C.C4CC6.CO3.N45 |
CN(C)C(=O)CCNC(=O)Cn1c(=O)[nH]c2ccccc21 | 1150373 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)[nH]c2ccccc21.C3(=O)CC5.C4(=O)C6.CN3C.N45 |
CC(NC(=O)c1ccc2c(c1)CCN2)c1ccco1 | 467387 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccc2c(c1)CCN2.c16ccco1.CC46.C35=O.N34 |
CC1CCc2[nH]c(=O)c(C(=O)Nc3ccccc3F)cc2C1 | 701717 | [C][C][C][C][C][NH1][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CC1CCc2[nH]c(=O)c6cc2C1.c15ccccc1F.C46=O.N45 |
Cc1ccc(C(O)CNC(=O)Nc2ccccc2C(F)(F)F)o1 | 687753 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][=Branch1] | c16ccccc18.Cc1ccc7o1.C7(O)C5.C8(F)(F)F.C34=O.N35.N46 |
CC(NC(=O)Cn1nnc(-c2ccccc2)n1)C1CCCO1 | 62892 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][C][C][C][O][Ring1][Branch1] | n15nnc7n1.c17ccccc1.C16CCCO1.C3(=O)C5.CC46.N34 |
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