SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Clc1cnccc1CN1CCN(c2cccs2)CC1 | 1353124 | [Cl][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | Clc1cnccc15.N13CCN4CC1.c14cccs1.C35 |
Cc1ccc(NC(=O)N(C)Cc2nccn2C(F)F)c(F)c1 | 1102484 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | Cc1ccc6c(F)c1.c18nccn17.C34=O.N45C.C7(F)F.N36.C58 |
O=c1[nH]c2cc(Cl)c(C(O)c3ccccc3)cc2[nH]1 | 800211 | [O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] | O=c1[nH]c2cc4c(Cl)cc2[nH]1.c15ccccc1.C45O |
O=C(NCCCN1CCCC1=O)NCCc1cccs1 | 663002 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1] | N16CCCC1=O.c17cccs1.C4CC6.O=C23.C5C7.N24.N35 |
Cc1cc(=O)[nH]c(SCc2ccc(C#N)cc2)n1 | 179477 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][P] | Cc1cc(=O)[nH]c5n1.c14ccc(C#N)cc1.S35.C34 |
CC1CCCCC1NC(=O)c1onc(-c2cccnc2)c1N | 1133862 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][O][N] | CC1CCCCC14.c15onc6c1N.c16cccnc1.C35=O.N34 |
CCOC(=O)c1cnc2nc(-c3cccnc3)nn2c1C | 1606203 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][C] | c16cnc2nc7nn2c1C.c17cccnc1.C46=O.CC5.O45 |
COc1cccc(CC2Oc3cc(N)ccc3N(CCO)C2=O)c1 | 846390 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | C15Oc2cc(N)ccc2N(CCO)C1=O.c14cccc6c1.CO4.C56 |
CC(NC(=O)C1CC=CC1)c1ccc2c(c1)OCO2 | 1165585 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C15CC=CC1.CC46.C35=O.N34 |
CC(=O)c1ccc(OCC(=O)NC(C)c2ccc(F)c(F)c2)cc1 | 280068 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c18ccc(F)c(F)c1.c17ccc5cc1.C4C3=O.CC7=O.C68C.O45.N36 |
CC(NC(=O)c1cc2occc2n1C)c1ccccc1 | 544041 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2occc2n1C.c16ccccc1.CC46.C35=O.N34 |
Cc1cnc2n(c1=O)CC(C(=O)Nc1ccccc1C(N)=O)CS2 | 1398790 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][S][Ring2][Ring1][Ring2] | Cc1cnc2n(c1=O)CC5CS2.c14ccccc16.C35=O.C6(N)=O.N34 |
CC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1 | 1788639 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | N15CC(C)OC(C)C1.c16ccc4cc1.C3C(O)C5.CC6=O.O34 |
CC1CN(C(=O)c2ncoc2-c2ccc(F)cc2)CC(C)O1 | 1785147 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN3CC(C)O1.c15ccc(F)cc1.c14ncoc15.C34=O |
CNC(=O)C(C)NC(=O)NCCc1nc(C)cs1 | 677933 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c17nc(C)cs1.C2(=O)C5C.C34=O.C6C7.CN2.N35.N46 |
COc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1OC | 1795190 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc9cc16.N17CCN4CC1.c18ccncc1.C48=O.CO5.C79.O6C |
CC(=O)NCCNC(=O)NCCc1c(F)cccc1F | 676816 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c18c(F)cccc1F.CC2=O.C5C6.C34=O.C7C8.N25.N36.N47 |
O=C(NCCc1c(F)cccc1Cl)c1cnc2ccccn12 | 1460836 | [O][=C][Branch1][S][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15cnc2ccccn12.c16c(F)cccc1Cl.O=C35.C4C6.N34 |
COc1c(C(=O)N2CCOCC2)nnn1Cc1ccccc1 | 1509549 | [C][O][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=N][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c5nnn16.N13CCOCC1.c17ccccc1.C35=O.CO4.C67 |
O=C(Nc1ccncc1)N1CC(S(=O)(=O)NC2CCCC2)C1 | 1486807 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] | N14CC(S5(=O)=O)C1.c16ccncc1.C17CCCC1.O=C34.N36.N57 |
CS(=O)(=O)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 | 490132 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C] | N14CCN3CC1.c15ccc(=O)[nH]c1.CS4(=O)=O.C35=O |
Cc1csc(C(C#N)C(=O)CSc2ccccc2C)n1 | 1646434 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | C4(C#N)C(=O)C3.c15ccccc1C.Cc1csc4n1.S35 |
O=C(Nc1ccc(Cl)cc1F)C1CC(=O)N(C2CC2)C1 | 239384 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c14ccc(Cl)cc1F.C15CC(=O)N6C1.O=C35.C16CC1.N34 |
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)cc1 | 1772216 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.C18CC(=O)N9C1.c19ccccc16.C48=O.CO5.N47.O6C |
O=C(Cc1csc(-c2cccnc2)n1)NCc1ccncc1 | 421180 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15csc7n1.c17cccnc1.c16ccncc1.O=C3C5.N34.C46 |
Cc1ccccc1CN(C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1 | 629991 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | Cc1ccccc16.C15CCN3CC1.C3(=O)C(C)(C)C.N24C.C25=O.C46 |
CCC(C)C(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21 | 1936425 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | n15c6nc2ccccc21.CCC(C)C4C.c16cscn1.C3(=O)C5.N34 |
COc1cccc(CC(=O)N2CCCC(C(=O)NCC3CC3)C2)c1 | 673480 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c16cccc%10c1.N14CCCC8C1.C%10C4=O.C58=O.C19CC1.CO6.N57.C79 |
COCCN(CC(=O)N(C)C)C(=O)c1ccc(C)cc1 | 560292 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C6C2=O.C4C5.N356.N2(C)C.C37=O.CO4 |
O=C(c1ccsc1)N1CC2CCCC2(COCc2ccccn2)C1 | 1751527 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][C][C][Ring1][Branch1][Branch1][N][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P] | N13CC2CCCC28C1.c17ccccn1.c16ccsc1.O=C36.C48.O45.C57 |
CCC(C)NC(=O)NCCc1c[nH]c2cc(F)ccc12 | 1665290 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cc(F)ccc12.CCC5C.C34=O.C6C7.N35.N46 |
N#Cc1cc(NCC(=O)N2CCSc3ccccc32)ccc1Cl | 246103 | [N][#C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][Cl] | N14CCSc2ccccc21.N#Cc1cc6ccc1Cl.C5C4=O.N56 |
COc1ccccc1Nc1ncnc2c1cnn2C | 34219 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C] | c14ncnc2c1cnn2C.c13ccccc15.CO3.N45 |
Cc1cc(C(=O)OCC2CCC(=O)N2)c(C)s1 | 1201143 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][S] | Cc1cc5c(C)s1.C16CCC(=O)N1.C35=O.O34.C46 |
NC(=O)CNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1 | 908792 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c17cccc6c1.c15csc7n1.NC(=O)C4.C6(F)(F)F.C35=O.N34 |
CNC(=O)c1ccc(S(=O)(=O)NCCc2cccnc2)cc1 | 647414 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17cccnc1.C36=O.C4C7.CN3.N45 |
Cc1nccc(CN2CCN(C(=O)c3cccnc3)CC2)n1 | 1030978 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | Cc1nccc7n1.N15CCN4CC1.c16cccnc1.C46=O.C57 |
COc1c(C(=O)NCc2ccco2)nnn1Cc1ccccc1Cl | 1509657 | [C][O][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14c6nnn17.c19ccccc1Cl.c18ccco1.C36=O.CO4.N35.C58.C79 |
CCc1ccc(C(=O)N(Cc2ccsc2)Cc2ccco2)cc1 | 593357 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c19ccsc1.c17ccco1.C36=O.N345.CC8.C49.C57 |
O=C(Nc1nnc(-c2cccnc2)s1)c1ccccc1 | 1586104 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc6s1.c16cccnc1.c15ccccc1.O=C35.N34 |
CC(C)(CNC(=O)N1CCOC(C(N)=O)C1)c1ccccc1 | 727938 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCOC5C1.c16ccccc1.CC6(C)C4.C23=O.C5(N)=O.N24 |
COc1ccc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1 | 198823 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17n[nH]c2c1CCc1ccccc1-2.c15ccc6cc1.C47=O.CO5.N46 |
CCc1nnc(CNC(=O)c2cc(-c3cccn3C)n[nH]2)s1 | 1422344 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][=N][NH1][Ring1][O][S][Ring2][Ring1][Ring2] | c17nnc8s1.c16cc9n[nH]1.c19cccn1C.C46=O.CC7.C58.N45 |
COc1ccc(N)cc1CNC(=O)c1ccc(Cl)cc1Cl | 501658 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(N)cc16.c15ccc(Cl)cc1Cl.C25=O.CO3.C46.N24 |
CC(C)c1ccc(-n2cnnc2SCC(=O)NCCO)cc1 | 1545332 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.n17cnnc18.C5C3=O.CC6C.C4CO.S58.N34 |
Cc1ncc(C)c(NCc2cccnc2Oc2ccc(F)cc2F)n1 | 916189 | [C][C][=N][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Branch2] | Cc1ncc(C)c6n1.c14ccc(F)cc1F.c17cccnc13.N56.C57.O34 |
O=C(c1cnc2ccc(F)cc2c1)N(CCO)Cc1cccnc1 | 1481724 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cnc2ccc(F)cc2c1.c17cccnc1.O=C36.N345.C4CO.C57 |
CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1 | 90489 | [C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC(=O)n1nc6nc14.c16ccc(C)cc1.c15ccco1.N34.C35 |
CNc1ccccc1C(=O)NCCc1ccc(OC)cc1 | 275054 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccccc16.c17ccc3cc1.C26=O.C4C7.CN5.N24.O3C |
O=C(COc1ccccc1)NCc1cc(-c2ccc(F)cc2F)on1 | 1793664 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][N][=Ring1][=N] | c18ccc(F)cc1F.c15ccccc1.c17cc8on1.O=C3C4.O45.N36.C67 |
COc1ccc(C(O)CNC(=O)NC(C)Cc2ccc(O)cc2)cc1 | 1936044 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.c19ccc(O)cc1.C8(O)C6.C7(C)C9.C34=O.CO5.N36.N47 |
O=C(NCc1ccncn1)c1cc(COc2ccccc2)[nH]n1 | 230435 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][=N] | c18ccncn1.c17cc9[nH]n1.c15ccccc1.O=C37.N36.C68.C49.O45 |
CC(OC(=O)C1COCCO1)c1ccc2c(c1)OCO2 | 1834468 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C15COCCO1.CC46.C35=O.O34 |
CCCN1C(=O)C(Cc2cccc(F)c2)Oc2cc(N)ccc21 | 846144 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CCCN1C(=O)C3Oc2cc(N)ccc21.c14cccc(F)c1.C34 |
CC(CNC(=O)c1ccc(Br)cc1)CC1(C)OCCO1 | 1567802 | [C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c14ccc(Br)cc1.C15(C)OCCO1.CC(C3)C5.C24=O.N23 |
CC(CC(=O)NCCS(N)(=O)=O)c1ccc(C(F)(F)F)cc1 | 784306 | [C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc5cc1.CC4CC2=O.C3CS(N)(=O)=O.C5(F)(F)F.N23 |
COc1ccc(Cc2n[nH]c(-c3cccc(N)c3)n2)cc1OC | 1255373 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=N][NH1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18cccc(N)c1.c16n[nH]c8n1.CO4.C67.O5C |
COc1cccc(C(c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)c1 | 1511483 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][N][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][O][=C][Ring2][Ring1][Branch1] | c13cccc4c1.c15c(O)n[nH]c1C.c16c(C)n[nH]c1O.C456.CO3 |
Cc1nc2cc(F)ccc2cc1C(=O)NCc1nnc2ccccn12 | 190540 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | Cc1nc2cc(F)ccc2cc15.c16nnc2ccccn12.C35=O.N34.C46 |
Cc1cc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)n(C)n1 | 1361554 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | c15ccc2c(c1)nc7n2C.Cc1cc6n(C)n1.C46=O.C17CC1.N45 |
CCCCN(C)C(=O)c1cnc(-c2ccco2)nc1N | 1138307 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O][N] | c15cnc6nc1N.c16ccco1.CCCC4.N34C.C35=O |
Cc1cccc(C(C)C)c1NC(=O)COc1ccc(F)cc1 | 126818 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cccc6c15.c14ccc(F)cc1.C2(=O)C3.C6(C)C.N25.O34 |
Cc1nc2ccc(NC(=O)N(C)Cc3ccoc3C)cc2s1 | 772292 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nc2ccc7cc2s1.c18ccoc1C.C45=O.N56C.N47.C68 |
CCn1nc(C)c(CCC(=O)N(C)Cc2c(C)nn(C)c2C)c1C | 1012044 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C] | n15nc(C)c6c1C.c17c(C)nn(C)c1C.C6CC3=O.N34C.CC5.C47 |
CN(CC(=O)NCC(O)c1ccccc1Cl)c1ccccc1 | 1162703 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1Cl.c15ccccc1.C3C2=O.C4C6O.CN35.N24 |
Cc1nnc(NC(=O)CC(C)c2ccccc2)s1 | 20337 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | Cc1nnc4s1.C3(=O)CC5C.c15ccccc1.N34 |
COc1cc(C)c(-c2ncc(F)c(NCCO)n2)c(C)c1 | 431488 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=N][C][=C][Branch1][C][F][C][Branch1][Branch1][N][C][C][O][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c13cc(C)c6c(C)c1.c16ncc(F)c5n1.C4CO.CO3.N45 |
CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccc(Cl)c1 | 635310 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16cccc(Cl)c1.C2(=O)C5.CN24.C36=O.C47.N35 |
CCC(C)NC(=O)c1ccc(-c2ccncc2)nc1N | 1133567 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15ccc6nc1N.c16ccncc1.CCC4C.C35=O.N34 |
O=C(NCc1ccco1)c1noc2ncnc(N3CCCC3)c12 | 345512 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][O][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][Ring1][O] | c17noc2ncnc6c12.c18ccco1.N16CCCC1.O=C47.N45.C58 |
O=S(=O)(NCCCOC1CCCCC1)c1ccccc1F | 438143 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S5(=O)c1ccccc1F.C13CCCCC1.C4CC2.N45.O23 |
Cc1ccc2c(CC(=O)N(Cc3ccncc3)C3CC3)coc2c1 | 723340 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2c7coc2c1.c18ccncc1.C7C4=O.N456.C16CC1.C58 |
COCC(=O)N1CCc2cc(S(=O)(=O)N(C)C(C)C)ccc2C1 | 1158822 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][C][Ring2][Ring1][C] | N13CCc2cc(S6(=O)=O)ccc2C1.C4C3=O.N56C.C5(C)C.CO4 |
COc1ccc(NC(=O)CC(c2ccco2)n2cccc2)c(OC)c1 | 340275 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc6c5c1.C3(=O)CC78.c18ccco1.n17cccc1.CO4.N36.O5C |
Cn1cccc1C(=O)N1CCN(CC(=O)NCc2ccccc2)CC1 | 984895 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCN5CC1.Cn1cccc17.c18ccccc1.C5C4=O.C37=O.N46.C68 |
CCOC(=O)C1CCN(c2c(C#N)nnc3ccc(C)cc23)CC1 | 558834 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][N][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16c(C#N)nnc2ccc(C)cc12.C17CCN6CC1.C47=O.CC5.O45 |
O=C1CC(C(=O)N2CCCc3ccc(F)cc32)c2ccccc2N1 | 519413 | [O][=C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1] | O=C1CC(C4=O)c2ccccc2N1.N14CCCc2ccc(F)cc21 |
COC(=O)c1ccc(N2CCN(c3ncccn3)C(C)C2)cc1 | 1848262 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | N16CCN5C(C)C1.c17ccc6cc1.c15ncccn1.C47=O.CO4 |
CC(C)CC(=O)Nc1ccc(N)cc1C(F)(F)F | 1638027 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c13ccc(N)cc14.CC(C)CC2=O.C4(F)(F)F.N23 |
CC(C)N(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 | 832029 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c17nnc8n16.c18cccs1.C3(=O)C5.CC4C.N34C.C16CC1.S57 |
CC(C)C(=O)NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O | 996502 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][S][=O] | C15CCN6C1=O.c16cccc4c1.CC(C)C3=O.O4C(F)(F)F.N35 |
CC(O)c1nc2ccc(NC(=O)C3CCCO3)cc2[nH]1 | 865465 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][NH1][Ring1][P] | c17nc2ccc5cc2[nH]1.C16CCCO1.CC7O.C46=O.N45 |
COc1ccc(C)cc1NC(=O)CCc1nc(C)no1 | 1051964 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c13ccc(C)cc14.c15nc(C)no1.C2(=O)CC5.CO3.N24 |
CCOc1cc(Cl)ccc1CNC(=O)Cn1cnnn1 | 1463532 | [C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | c14cc(Cl)ccc17.n16cnnn1.C2(=O)C6.CC3.O34.C57.N25 |
CCc1nn(Cc2ccc(F)cc2)c(=O)c(C#N)c1CC | 1200050 | [C][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][P][C][C] | c14nn3c(=O)c(C#N)c16.c15ccc(F)cc1.CC4.C35.C6C |
O=C(c1cc2ccccn2n1)N1CCc2ccccc21 | 104760 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14cc2ccccn2n1.N13CCc2ccccc21.O=C34 |
CCOC(=O)C(C)(C)NCc1cccc(F)c1F | 1124084 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c16cccc(F)c1F.C2(=O)C4(C)C.CC3.O23.N45.C56 |
CCCC(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2 | 108031 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring1][N] | c15cc2c3c(c1)C(C)C(=O)N3CCC2.CCCC4=O.N45 |
COCc1ccccc1C(=O)N(C)CCOc1cc(C)cc(C)c1 | 1653156 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c15cc(C)cc(C)c1.c18ccccc17.C27=O.N26C.C6C4.CO3.C38.O45 |
CC(=O)Nc1cccc(CNC(=O)Cc2ccc[nH]2)c1 | 1336183 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][S] | c16cccc8c1.c17ccc[nH]1.C4(=O)C7.CC3=O.N36.C58.N45 |
CC(C)(C)c1cnc(CN2Cc3ccccc3CC2C(N)=O)o1 | 647438 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Branch1][C][N][=O][O][Ring2][Ring1][Ring1] | N14Cc2ccccc2CC15.c16cnc7o1.CC6(C)C.C5(N)=O.C47 |
CC(CCc1ccco1)NC(=O)c1n[nH]c(=O)c2ccccc12 | 309158 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.CC4CC6.c16ccco1.C35=O.N34 |
Cc1n[nH]c(C2CN(C(=O)COc3cc(C)on3)CCO2)n1 | 1105052 | [C][C][=N][NH1][C][Branch2][Ring1][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C17CN4CCO1.Cc1n[nH]c7n1.c16cc(C)on1.C4(=O)C5.O56 |
CCN(C(=O)C1CC(=O)N(c2ccccc2C)C1)C1CCCCC1 | 169644 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | C16CC(=O)N7C1.c17ccccc1C.C15CCCCC1.N345.C36=O.CC4 |
Cc1cc(C2CCCN2S(=O)(=O)c2ccc(F)cc2)no1 | 436736 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccc(F)cc1.Cc1cc4no1.C14CCCN13 |
O=C(NC1CCCc2[nH]c(=O)ccc21)c1cc(-c2ccccc2)no1 | 626455 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | N3C1CCCc2[nH]c(=O)ccc21.c14cc5no1.c15ccccc1.O=C34 |
Cc1oc(N)c(C(=O)c2cccnc2)c1C(=O)N(C)C | 1708015 | [C][C][O][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1oc(N)c4c16.c15cccnc1.C45=O.C36=O.N3(C)C |
Cc1cccc(C(C)C)c1NCC(=O)NCC(F)(F)F | 1280944 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccc6c15.C4C(F)(F)F.C3C2=O.C6(C)C.N35.N24 |
CCOCC1CCCN(C(=O)CCc2ccc(F)cc2)C1 | 838633 | [C][C][O][C][C][C][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] | C16CCCN3C1.c17ccc(F)cc1.C3(=O)CC7.CC4.O45.C56 |
COc1ccc(C(C)N(C)C(=O)c2cccc(OC)c2)cc1 | 404033 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c17cccc5c1.C68C.N36C.C37=O.CO4.O5C |
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