SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
C=C(C)CN(CC)C(=O)Nc1ccc(Oc2cccnc2)nc1 | 1363351 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | c19ccc5nc1.c16cccnc1.C=C(C)C7.N378.C34=O.C8C.N49.O56 |
Cc1cc(C)n(-c2ccccc2NCC2CCOCC2)n1 | 1738225 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][O][C][C][Ring1][=Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n6n1.c16ccccc14.C15CCOCC1.N34.C35 |
N#Cc1cccc(C(=O)N2CCC(C(F)(F)F)CC2)c1 | 1730153 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2][=C][Ring2][Ring1][C] | N#Cc1cccc4c1.N13CCC5CC1.C5(F)(F)F.C34=O |
COC(=O)CCN(C)C(=O)COc1cc(C)on1 | 651934 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c15cc(C)on1.C2(=O)CC6.C3(=O)C4.N36C.CO2.O45 |
Cc1cc(CN2CCN(C(=O)COc3ccccc3O)CC2)on1 | 1535440 | [C][C][C][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | N17CCN4CC1.c16ccccc1O.Cc1cc8on1.C4(=O)C5.C78.O56 |
O=S(=O)(NCC1CC=CCC1)c1ccccc1Cl | 1835058 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=S3(=O)c1ccccc1Cl.C14CC=CCC1.N23.C24 |
CNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 | 1772338 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][Ring1][Branch1] | c17c5sc2c1CCC2.c16cccs1.C37=O.C46=O.CN3.N45 |
COCCN1CCN(C(=O)c2cc3c(C)c(C)ccc3[nH]2)CC1=O | 1419005 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | c16cc2c(C)c(C)ccc2[nH]1.N17CCN4CC1=O.C5C7.C46=O.CO5 |
CCN(CC1CC1)C(=O)C1CCCN1C(=O)OC(C)(C)C | 950193 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C18CCCN14.C5(C)(C)C.N367.C19CC1.C38=O.C24=O.CC6.C79.O25 |
COC(=O)C(C)CN(C)S(=O)(=O)c1cn[nH]c1C | 495116 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C] | S4(=O)(=O)c1cn[nH]c1C.C2(=O)C(C)C3.N34C.CO2 |
CSc1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1 | 34741 | [C][S][C][=N][N][=C][Branch2][Ring1][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] | c19nnc7o1.c18ccccc1.C67C8.C5(C)(C)C.C34=O.CS9.N46.O35 |
Cc1n[nH]c(C(=O)N2CCOCC2(C)C)c1Br | 1835564 | [C][C][=N][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C][=C][Ring1][#C][Br] | N13CCOCC1(C)C.Cc1n[nH]c4c1Br.C34=O |
CCOC(=O)C1=C(C)C(C(=O)COc2ccc3c(c2)OCO3)=NC1C | 1641959 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][C] | C4(=O)C1=C(C)C(C(=O)C6)=NC1C.c17ccc2c(c1)OCO2.CC5.O45.O67 |
COc1cc(CN2CC(C)OCC2C)ccc1OC(C)C | 1420036 | [C][O][C][=C][C][Branch1][=C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Ring1][#C][O][C][Branch1][C][C][C] | c14cc7ccc15.N16CC(C)OCC1C.C3(C)C.CO4.C67.O35 |
O=C(C1COc2ccccc2O1)N1CCN(CCO)CC1 | 458252 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | C15COc2ccccc2O1.N13CCN4CC1.O=C35.C4CO |
Cc1cccc(OCCNC(=O)C(C)N2CC(C)OC(C)C2)c1 | 382834 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | N17CC(C)OC(C)C1.Cc1cccc5c1.C3(=O)C7C.C4C6.O45.N36 |
N#CC(NC(=O)CCNC(N)=O)c1ccc(Cl)c(Cl)c1 | 1468643 | [N][#C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C2(=O)CC5.N#CC46.C3(N)=O.N24.N35 |
CN(Cc1ccc(F)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1 | 464229 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][C][Ring1][Branch2][=N][Ring1][=N] | c16cc(=O)n2nc8sc2n1.c17ccc(F)cc1.CN45.C18CC1.C47.C56 |
NC(=O)CCNC(=O)c1cccc(NC(=O)c2ccncc2F)c1 | 1182073 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=C][Ring1][S] | c17cccc6c1.c18ccncc1F.NC(=O)CC5.C37=O.C48=O.N35.N46 |
O=C(NCc1ccc(F)cc1)c1cncn1-c1ccccc1 | 174055 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c14cncn16.c16ccccc1.O=C24.N23.C35 |
Cc1cc(NC(=O)c2cnccn2)n(-c2cccc(Cl)c2)n1 | 888021 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc4n6n1.c16cccc(Cl)c1.c15cnccn1.C35=O.N34 |
COc1ccccc1OCCCc1cc(C)nc(N)n1 | 1239316 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c15cc(C)nc(N)n1.c13ccccc14.C2CC5.CO3.O24 |
CC(=O)Nc1ccc(SC2CCCCCC2=O)cc1 | 405630 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][S][C][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][#C] | C15CCCCCC1=O.c14ccc6cc1.CC3=O.N34.S56 |
COC(=O)CCc1nc(-c2ccc3c(c2)CCCC3)cs1 | 712799 | [C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][#C] | c16ccc2c(c1)CCCC2.c15nc6cs1.C4(=O)CC5.CO4 |
Cc1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1 | 743297 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c15ccc8cc1.c17nncn1C.C46=O.N45.S78 |
CS(=O)(=O)Nc1c(-c2ccccc2)oc2ccccc2c1=O | 50725 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | c14c5oc2ccccc2c1=O.c15ccccc1.CS3(=O)=O.N34 |
Cc1cc(NC(=O)NCc2ccc(CO)cc2)n(C2CCCCC2)n1 | 1508370 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc6n9n1.c17ccc8cc1.C19CCCCC1.C34=O.N36.N45.C57.C8O |
O=C(OCc1ccccc1)N1CCn2nc(C(F)(F)F)cc2C1 | 1010404 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][Ring1][=N] | N14CCn2nc6cc2C1.c17ccccc1.C6(F)(F)F.O=C34.O35.C57 |
CC(C)CC(O)C(=O)N1CCc2[nH]c(-c3cccc(F)c3)nc2C1 | 1565544 | [C][C][Branch1][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][Ring1][S] | N14CCc2[nH]c5nc2C1.CC(C)CC(O)C4=O.c15cccc(F)c1 |
N#Cc1ccc(F)c(CNC(=O)c2cccc(-c3ccoc3)c2)c1 | 1349395 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc(F)c7c1.c16cccc8c1.c18ccoc1.C46=O.C57.N45 |
CC(N)C(=O)c1ccc2c(c1)N(C(C)C)CC(C)(C)O2 | 1066840 | [C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][N] | c14ccc2c(c1)N3CC(C)(C)O2.CC(N)C4=O.C3(C)C |
CC(=O)c1csc(COc2ccc(F)cc2Cl)n1 | 975677 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring1][#C] | c14ccc(F)cc1Cl.c15csc6n1.CC5=O.C36.O34 |
COc1ccc(OC)c(CNC(=O)c2cnn3c2OCCC3)c1 | 1169330 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c18cnn2c1OCCC2.c15ccc6c9c1.C48=O.CO5.O6C.C79.N47 |
Cc1cccc(C(=O)NCC(O)c2cccc(OC(F)F)c2)c1 | 1324021 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17cccc4c1.C5C7O.O4C(F)F.C36=O.N35 |
Cc1noc(CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)n1 | 730083 | [C][C][=N][O][C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c16ccc(C)c(F)c1.N15CCN4CC1.Cc1noc7n1.C46=O.C57 |
O=C(c1cnccn1)N1CCN(CCOc2ccccc2Cl)CC1 | 402178 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N13CCN6CC1.c15ccccc1Cl.c17cnccn1.O=C37.C6C4.O45 |
CC(C)C(=O)NCCNC(=O)c1ccc(F)cc1 | 377529 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.CC(C)C2=O.C4C5.C36=O.N24.N35 |
COc1ccccc1C(NC(=O)N1CCNC(=O)C1)C(C)(C)C | 1905747 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14ccccc16.N13CCNC(=O)C1.C56C(C)(C)C.C23=O.CO4.N25 |
O=C(NCc1cccnc1)C1CC(=O)N(C2CCOCC2)C1 | 1398436 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N7C1.c16cccnc1.C17CCOCC1.O=C35.N34.C46 |
CCN(CC(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1 | 744379 | [C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc2[nH]c(=O)[nH]c2c1.c17ccccc1.C5C3=O.N457.C68C.CC4.N36 |
CC(=O)c1sc(NC(=O)CCOc2ccccc2)nc1C | 68664 | [C][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][P][C] | c17sc6nc1C.c15ccccc1.C3(=O)CC4.CC7=O.N36.O45 |
CCc1ccc(C(=O)NC2C3CCOC3C2(C)C)o1 | 1183797 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][O][Ring1][P] | C15C2CCOC2C1(C)C.c17ccc6o1.C46=O.CC7.N45 |
O=C1CC(c2nc3ccccc3[nH]2)CN1c1cccc(F)c1 | 181782 | [O][=C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15nc2ccccc2[nH]1.O=C1CC5CN14.c14cccc(F)c1 |
CC(=O)NCC(=O)Nc1ccc(C)cc1OCC1CCCO1 | 1579324 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][O][Ring1][Branch1] | c17ccc(C)cc15.C18CCCO1.C6C3=O.CC2=O.N26.N37.O45.C48 |
COCCCNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 | 374516 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)CS(=O)(=O)c1ccc(Cl)cc1.C3CC4.CO3.N24 |
CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 | 905327 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | C15CCN3CC1.c16ccc(Cl)cc1.CCS4(=O)=O.N45C.C36=O |
CC1(C)Cc2cccc(OCC(=O)NCc3cccs3)c2O1 | 156379 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P][O][Ring2][Ring1][Branch1] | CC1(C)Cc2cccc6c2O1.c18cccs1.C5C4=O.O56.N47.C78 |
O=C(CCc1ccco1)Nc1cccc(F)c1F | 686068 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c13cccc(F)c1F.O=C2CC4.c14ccco1.N23 |
COc1cccc(COc2c(F)cc(N)cc2F)c1 | 502439 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][N][C][=C][Ring1][Branch2][F][=C][Ring1][P] | c15c(F)cc(N)cc1F.c14cccc6c1.CO4.C36.O35 |
Cc1cn(C)nc1C(=O)Nc1nc2c(s1)CN(C)CC2 | 591990 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2] | c14nc2c(s1)CN(C)CC2.Cc1cn(C)nc15.C35=O.N34 |
CCOC(=O)C1CCCc2cnn(C3CCCCC3)c21 | 1101191 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][O][Ring1][#C] | C4(=O)C1CCCc2cnn6c21.C16CCCCC1.CC5.O45 |
Cc1cccnc1CNC(=O)CSc1cn(C)c2ccccc12 | 1564929 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cn(C)c2ccccc12.Cc1cccnc16.C3(=O)C5.C46.N34.S57 |
COc1ccccc1-c1noc(CCC(=O)Nc2cccc(O)c2)n1 | 341065 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][P] | c14ccccc17.c15cccc(O)c1.c17noc6n1.C6CC3=O.CO4.N35 |
CC(C)CC(=O)Nc1ccc(Cl)cc1C(N)=O | 1686381 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c13ccc(Cl)cc14.CC(C)CC2=O.C4(N)=O.N23 |
Cc1ncc(CNC(=O)NC(C)c2ccc(C(F)(F)F)cc2)s1 | 1580376 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][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][S][Ring2][Ring1][=Branch1] | c18ccc9cc1.Cc1ncc7s1.C9(F)(F)F.C34=O.C68C.C57.N35.N46 |
COc1ccc2c(-c3ccccc3)c(C(=O)N(C)CCC#N)oc2c1 | 1760079 | [C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2c8c7oc2c1.c18ccccc1.C6CC#N.C47=O.N46C.CO5 |
C=CCc1ccccc1OCCN(C)C(=O)c1occc1C | 755995 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C] | c17ccccc14.c16occc1C.C=CC7.C3C5.N25C.C26=O.O34 |
CCOC(=O)c1c(-c2ccccn2)oc(N)c1-c1ncc[nH]1 | 1111479 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][Branch1][C][N][=C][Ring1][N][C][=N][C][=C][NH1][Ring1][Branch1] | c15c6oc(N)c17.c16ccccn1.c17ncc[nH]1.C35=O.CC4.O34 |
CC(OC(=O)c1ncn(-c2ccccc2)n1)c1cccnc1 | 1442216 | [C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ncn7n1.c17ccccc1.c16cccnc1.CC46.C35=O.O34 |
CCn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O | 525366 | [C][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n15ccc2c(nnc3c6cnn32)c1=O.c16ccccc1.CC5 |
CC(CO)NS(=O)(=O)c1cccc(OC(F)(F)F)c1 | 466034 | [C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | S4(=O)(=O)c1cccc2c1.O2C(F)(F)F.CC3CO.N34 |
CCC(C)(NC(=O)Nc1c(F)cccc1F)c1nc(C)cs1 | 1020771 | [C][C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c15c(F)cccc1F.c16nc(C)cs1.CCC46C.C23=O.N24.N35 |
Cc1ccc(C)c(S(=O)(=O)N(C)C(C)CC#N)c1 | 850671 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=C][Ring1][P] | Cc1ccc(C)c(S3(=O)=O)c1.C2(C)CC#N.N23C |
CCOC(=O)C(NC)c1c(-c2ccccc2)cnn1C | 1111102 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][C] | c16c7cnn1C.c17ccccc1.C3(=O)C56.CC4.O34.N5C |
CNC(=O)NCC(=O)N(C)c1cccc(SC)c1 | 1376158 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2] | c16cccc7c1.C5C4=O.C23=O.N46C.CN2.N35.S7C |
CC(C)CC(=O)NC(Cc1ccccc1)c1nnc(N2CCCC2)o1 | 870238 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2] | CC(C)CC3=O.c17ccccc1.c16nnc5o1.N15CCCC1.C46C7.N34 |
COc1ccc(CC(=O)N(C)Cc2ccc(OC)c(F)c2)cc1 | 1845193 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c18ccc5c(F)c1.c14ccc7cc1.C7C3=O.N36C.CO4.C68.O5C |
COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)no1 | 1138801 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][O][Ring2][Ring1][C] | C18CCN5CC1.c17cc8no1.C6(C)(C)C.C37=O.C45=O.CO3.O46 |
Cc1nc2ccccc2nc1CN1CCc2cncnc2C1 | 941508 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2] | Cc1nc2ccccc2nc14.N13CCc2cncnc2C1.C34 |
Cc1cc(N2CCC(O)C2)ncc1Br | 576682 | [C][C][=C][C][Branch1][O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N][C][=C][Ring1][N][Br] | Cc1cc3ncc1Br.N13CCC(O)C1 |
CC(NC(=O)N1CC2CCC1C2)c1cccc(-n2cccn2)c1 | 1901034 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | N14CC2CCC1C2.c16cccc7c1.n17cccn1.CC56.C34=O.N35 |
Cc1cccc2nc(C(=O)NCC3CCOC3)cn12 | 1645933 | [C][C][=C][C][=C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][=C][N][Ring2][Ring1][C][Ring1][=C] | Cc1cccc2nc6cn12.C17CCOC1.C46=O.N45.C57 |
Cc1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)no1 | 968638 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][=N][O][Ring1][P] | c15cc(F)c(Cl)cc1Cl.Cc1cc4no1.C35=O.N34 |
Cc1nc(CN2C(=O)CC3C2CCN3C(=O)c2conc2C)cs1 | 1516836 | [C][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][=C][S][Ring2][Ring1][#Branch1] | N16C(=O)CC2C1CCN24.Cc1nc7cs1.c15conc1C.C45=O.C67 |
Cc1ccc(C(C)NC(=O)c2cccc(N3CCNC3=O)c2)o1 | 603157 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | c16cccc8c1.Cc1ccc7o1.N18CCNC1=O.C57C.C46=O.N45 |
Cc1cc(C)cc(C(=O)NCc2nc(C(=O)N3CCCC3)c(C)o2)c1 | 876339 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][Branch2] | Cc1cc8cc(C)c1.c19nc7c(C)o1.N15CCCC1.C48=O.C57=O.N46.C69 |
CN(Cc1ccncc1)S(=O)(=O)CCCC(F)(F)F | 1467641 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | S3(=O)(=O)CCCC(F)(F)F.c14ccncc1.CN23.C24 |
COC(=O)c1ncn(Cc2sc3ccccc3c2Cl)n1 | 1122515 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][S][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][N][=Ring1][S] | c17sc2ccccc2c1Cl.c15ncn6n1.C45=O.CO4.C67 |
CN(Cc1cnn(C)c1)C(=O)Cn1cnc2c(cnn2C)c1=O | 1626602 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n15cnc2c(cnn2C)c1=O.c16cnn(C)c1.C3(=O)C5.CN34.C46 |
O=c1ccn(Cc2nc(-c3ccc(F)c(F)c3)no2)c2ccccc12 | 1063578 | [O][=C][C][=C][N][Branch2][Ring1][=Branch2][C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][O][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | O=c1ccn4c2ccccc12.c16ccc(F)c(F)c1.c15nc6no1.C45 |
O=C(Oc1ccc2c(c1)OCO2)c1cccnc1N1CCCCC1 | 1206508 | [O][=C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16cccnc15.N15CCCCC1.O=C36.O34 |
CCN(CC1CCOC1)C(=O)C(C)Oc1ccc(C)cc1 | 652135 | [C][C][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccc(C)cc1.C17CCOC1.C2(=O)C3C.N256.CC5.C67.O34 |
CC(=O)Nc1ccccc1OCc1nc(-c2ccsc2)oc1C | 943458 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][C][=Ring1][#Branch2][C] | c16ccccc15.c17nc8oc1C.c18ccsc1.CC3=O.N36.O45.C47 |
COc1ccc(NC(=O)CSc2nnc(C(C)C)o2)cc1 | 133518 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.c18nnc7o1.C3(=O)C5.C7(C)C.CO4.N36.S58 |
CC1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CC(C)O1 | 295272 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4CC(C)O1.c15ccc6cc1.N16CCCC1=O.C4(=O)C5 |
CCn1nc(C)c(C(=O)Nc2cnn(CC3CC3)c2)c1C | 1013808 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][=C][Ring2][Ring1][C][C] | n17nc(C)c6c1C.c15cnn8c1.C46=O.C19CC1.CC7.N45.C89 |
COc1cc2ncc(=O)n(Cc3noc4c3CCCC4)c2cc1OC | 1076311 | [C][O][C][=C][C][N][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc2ncc(=O)n7c2cc16.c18noc2c1CCCC2.CO5.C78.O6C |
C=CCOC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O | 174220 | [C][=C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch2][Ring1][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][O][C][Ring1][#C][=O] | n16cnc2c(sc3nc(C)cc(C)c32)c1=O.C4(=O)C6.C=CC5.O45 |
CCOc1cc(F)ccc1NC(=O)C(C)NC(N)=O | 664351 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O] | c15cc(F)ccc17.C2(=O)C6C.C3(N)=O.CC4.O45.N27.N36 |
Cc1cn(Cc2nnc(CC3CC3)o2)c(=O)[nH]c1=O | 1696188 | [C][C][=C][N][Branch1][P][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][O][Ring1][=Branch2][C][=Branch1][C][=O][NH1][C][Ring1][P][=O] | Cc1cn4c(=O)[nH]c1=O.c15nnc6o1.C17CC1.C45.C67 |
CCS(=O)(=O)N(C)CCCNC(=O)c1ccc(F)nc1 | 1064808 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c16ccc(F)nc1.CCS5(=O)=O.C3CC4.N35C.C26=O.N24 |
O=C(Cc1c[nH]c2ncccc12)NCc1csc(=O)[nH]1 | 1333320 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c16c[nH]c2ncccc12.c15csc(=O)[nH]1.O=C3C6.N34.C45 |
COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1cccs1 | 46183 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][Branch1][Ring1][C][#N][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1cccs1.CO3 |
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccoc1C | 459371 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][C][S][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c16cc8sc15.c17ccoc1C.C26=O.C37=O.CC4.O24.C8C.N35 |
COc1ccc(C(O)CNC(=O)c2ccc(C)cc2)cc1F | 713118 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F] | c14ccc7cc1F.c16ccc(C)cc1.C7(O)C5.C36=O.CO4.N35 |
Cc1cc(CNc2ncnc3ccc(F)cc23)ccc1F | 1566606 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][F] | c15ncnc2ccc(F)cc12.Cc1cc6ccc1F.C46.N45 |
O=C1CSc2ccc(C(=O)NC3CCCCCC3)cc2N1 | 14654 | [O][=C][C][S][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][N][Ring2][Ring1][Ring2] | O=C1CSc2ccc6cc2N1.C15CCCCCC1.C46=O.N45 |
CCOC(=O)C(N)c1nc(-c2ccccn2)cs1 | 1707861 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O] | c15nc6cs1.c16ccccn1.C3(=O)C5N.CC4.O34 |
CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)c(C)c2)CC1 | 318271 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c18ccc(C)c(C)c1.N14CCN7CC1.C7CC5=O.C34=O.CC6.O36.N58 |
Cc1cccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)c1 | 832561 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N14CCN5CC1.c17cc(C)on1.C46=O.C57 |
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