SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)n1cnnc1CN(C)c1ncc(F)c(N2CCOCC2)n1 | 1508885 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=N] | c14ncc(F)c5n1.n16cnnc17.N15CCOCC1.CC6C.N34C.C37 |
NC(=O)CNC(=O)CCOc1ccccc1Br | 908476 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.C2(=O)CC3.NC(=O)C5.N25.O34 |
COc1ccc(C(C)N(C)C(=O)Nc2cccc(NC(C)=O)c2)cc1 | 1107153 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.c18cccc9c1.C7%10C.N37C.C34=O.C5(C)=O.CO6.N48.N59 |
CCOc1ccccc1-c1nnc(SCC(N)=O)n1C | 139445 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C] | c13ccccc16.c16nnc5n1C.C4C(N)=O.CC2.O23.S45 |
CCc1ccccc1CN1CC(CO)C(CN2CCOCC2)C1 | 1407191 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | c17ccccc18.N13CC5C6C1.N14CCOCC1.CC7.C38.C5O.C46 |
O=C(c1cc(-c2ccc(F)cc2)on1)N1CCOCC1 | 55821 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(F)cc1.c14cc5on1.N13CCOCC1.O=C34 |
Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)o1 | 1807735 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c16ccc2c(c1)OCO2.c18nc(C)c7s1.Cc1ccc8o1.C57=O.N56 |
CC(NC(=O)NC1CC1C)c1ccc(NC(=O)c2ccncc2)cc1 | 1049202 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c1%10ccc7cc1.c19ccncc1.C18CC1C.CC6%10.C34=O.C59=O.N36.N48.N57 |
CCCNC(=O)CNc1ccc(C(=O)OC)cc1 | 384133 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c16ccc7cc1.C3(=O)C5.CCC4.C27=O.N34.N56.O2C |
COCCOc1ccccc1NC(=O)C1CC1c1ccc(F)cc1 | 1671049 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccccc16.c18ccc(F)cc1.C17CC18.C3C4.C27=O.CO3.O45.N26 |
Cc1cc(=O)[nH]c(NCCNC(=O)c2cc(-c3ccc(C)o3)n[nH]2)n1 | 1420343 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][N][N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][NH1][Ring1][O][=N][Ring2][Ring1][Branch2] | Cc1cc(=O)[nH]c7n1.c18cc9n[nH]1.c19ccc(C)o1.C5C6.C48=O.N57.N46 |
O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)C1CC=CC1 | 1165767 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F][C][C][C][=C][C][Ring1][Branch1] | c14ccc5cc17.N15CCOCC1.C16CC=CC1.C7(F)(F)F.O=C36.N34 |
CCOC(=O)c1cnn(-c2ccccc2Cl)c1C#N | 901606 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][#N] | c15cnn6c1C#N.c16ccccc1Cl.C35=O.CC4.O34 |
Cc1ccc(-c2nc(CC(=O)OC(C)c3ccccn3)cs2)o1 | 1052915 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][P][O][Ring2][Ring1][=Branch1] | Cc1ccc8o1.c18nc6cs1.c17ccccn1.C6C4=O.C57C.O45 |
CC(C(=O)NC1CCCCCC1)N1CCN(c2ncccn2)CC1 | 782246 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCCCCC1.N14CCN5CC1.c15ncccn1.CC4C3=O.N36 |
CCOc1ccc(NC(=O)Cn2cnnn2)cc1OCC | 271201 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][#C][O][C][C] | c16ccc8cc17.n19cnnn1.C3(=O)C9.CC4.O46.N38.O57.C5C |
COc1ccc(C)cc1NC(=O)NCCc1cn(C)c2ncccc12 | 868125 | [C][O][C][=C][C][=C][Branch1][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.c15ccc(C)cc17.C34=O.C6C8.CO5.N37.N46 |
CC1CCCCC1OCC(=O)N1CCCS1(=O)=O | 1047768 | [C][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | CC1CCCCC14.N12CCCS1(=O)=O.C3C2=O.O34 |
CCc1cc(C(O)Cn2cc(N)cn2)ccc1OC | 1708424 | [C][C][C][=C][C][Branch1][S][C][Branch1][C][O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][O][C] | c15cc6ccc13.n14cc(N)cn1.C6(O)C4.CC5.O3C |
NC(=O)C1(NC(=O)COc2cc(Cl)ccc2Cl)CCCCC1 | 1190852 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][C][C][Ring2][Ring1][Ring1] | c15cc(Cl)ccc1Cl.C167CCCCC1.C3(=O)C4.NC7=O.N36.O45 |
Cc1cc(NC(=O)CCc2cn(C)c3ccccc23)nn1C | 1896135 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][C] | c16cn(C)c2ccccc12.Cc1cc5nn1C.C4(=O)CC6.N45 |
CC(NC(=O)Nc1ccc2c(c1)COC2)c1ccc(F)cc1F | 1426532 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc2c(c1)COC2.c17ccc(F)cc1F.CC57.C34=O.N35.N46 |
CCCOc1ccc2c(c1)CCNC2c1ccco1 | 1266501 | [C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccc2c(c1)CCNC2c1ccco1.CCC3.O34 |
O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCCC1 | 115276 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | N14CCCCS1(=O)=O.c15cccc4c1.N13CCCC1.O=C35 |
CCOc1ccccc1NS(=O)(=O)c1ccccc1C#N | 285622 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | S4(=O)(=O)c1ccccc1C#N.c13ccccc15.CC2.O23.N45 |
CCOCC(=O)NCc1ccc(OC)c(OC)c1 | 959810 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c18ccc5c6c1.C4C2=O.CC3.O34.N27.C78.O5C.O6C |
Cc1ccc(OCC#CCNC(=O)NC(C)C)cn1 | 1400164 | [C][C][=C][C][=C][Branch1][P][O][C][C][#C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][Ring2][Ring1][C] | Cc1ccc5cn1.C4C#CC6.C23=O.C7(C)C.O45.N26.N37 |
Cc1cnn(CCC(=O)N(Cc2ccc(C)s2)C(C)C)c1 | 783938 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring2] | Cc1cnn6c1.c17ccc(C)s1.C6CC3=O.N345.C5(C)C.C47 |
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 | 247597 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c18ccc(S5(=O)=O)cc1.N#Cc1ccc6cc1.C48=O.C17CC1.N46.N57 |
CS(=O)(=O)NC(c1ccccc1)c1ccc(Cl)cc1 | 964672 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14ccccc1.CS3(=O)=O.C245.N23 |
CC(C)CC(=O)NCC(O)c1ccc(Cl)cc1 | 704411 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.CC(C)CC2=O.C3C4O.N23 |
Cc1cccnc1NC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C | 1208338 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | Cc1cccnc15.C2(=O)C4C(C)C.c16ccc(Cl)cc1.C36=O.N25.N34 |
Cc1cccc(NC(=O)NCC(=O)Nc2nc(C(C)C)cs2)c1 | 768356 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.c17nc9cs1.C6C5=O.C34=O.C9(C)C.N38.N46.N57 |
Nc1nc(CCC(=O)N2CCC(C(=O)N3CCCC3)CC2)n[nH]1 | 1035919 | [N][C][=N][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][=N][NH1][Ring2][Ring1][=Branch1] | N14CCC6CC1.Nc1nc7n[nH]1.C7CC4=O.N15CCCC1.C56=O |
CC(C)NC(=O)c1ccc(COCC(F)(F)F)cc1 | 31000 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N] | c16ccc7cc1.C4C(F)(F)F.CC5C.C26=O.N25.C37.O34 |
COc1ccccc1-c1cc(=O)n2ncc(C(C)C)c2[nH]1 | 515648 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][N][N][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2][NH1][Ring1][=N] | c15cc(=O)n2ncc4c2[nH]1.c13ccccc15.C4(C)C.CO3 |
Cc1cccc(NC(=O)Cc2nc(Cc3ccccc3)n[nH]2)c1C | 872133 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][N][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc5c1C.c16nc7n[nH]1.c18ccccc1.C4(=O)C6.N45.C78 |
NC(=O)NCC1CCCN(C(=O)Nc2nc3ccccc3s2)C1 | 1643964 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring2][Ring1][C] | c18nc2ccccc2s1.C19CCCN5C1.NC4=O.C56=O.N47.C79.N68 |
Cc1nc(C2CCCN(C(=O)CCn3cncn3)C2)sc1C | 1021077 | [C][C][N][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#C][S][C][=Ring2][Ring1][Ring2][C] | Cc1nc6sc1C.C16CCCN4C1.C4(=O)CC5.n15cncn1 |
CC(=O)Nc1cc(NC(=O)c2ccco2)ccc1F | 650835 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.c17ccco1.CC3=O.C47=O.N35.N46 |
COC(=O)c1nccc2c(OC)c(OC)cc(N)c12 | 1723928 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][N][=C][Ring1][#C][Ring1][O] | c16nccc2c4c5cc(N)c12.C36=O.CO3.O4C.O5C |
CCN(C(=O)NC1CCN(CC(F)(F)F)C1)C(C)C(C)C | 856911 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][Branch1][C][C][C][Branch1][C][C][C] | C17CCN5C1.C5C(F)(F)F.C6(C)C(C)C.N246.C23=O.CC4.N37 |
COc1ccc(C(O)c2cccc(N)c2)cc1OC | 743649 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring1][#C][O][C] | c13ccc5cc14.c16cccc(N)c1.C56O.CO3.O4C |
CCC(=O)Nc1cccc(NC(=O)c2cc3c(C)nn(C)c3s2)c1 | 595866 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c18cc2c(C)nn(C)c2s1.c16cccc7c1.CCC4=O.C58=O.N46.N57 |
COc1ccc(C2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)cc1 | 1185361 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C#N)cc1.c15ccc7cc1.C17CC(C)N4C1.C46=O.CO5 |
O=C(Cc1cccc(F)c1F)NCCCc1n[nH]c(=O)[nH]1 | 1310628 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c15cccc(F)c1F.c14n[nH]c(=O)[nH]1.O=C2C5.C3CC4.N23 |
O=C(CCSc1nnnn1Cc1ccccc1)NC1CCCCC1 | 440557 | [O][=C][Branch2][Ring1][Ring2][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17nnnn15.c16ccccc1.C14CCCCC1.O=C2CC3.S37.C56.N24 |
COC(=O)C1=C(C)C(C(=O)CN2CCCc3ccccc32)=NC1C | 514177 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Ring2][Ring1][Ring1][C] | C4(=O)C1=C(C)C(C(=O)C5)=NC1C.N15CCCc2ccccc21.CO4 |
CN(CCc1ccccn1)C(=O)c1ccc(O)cc1 | 316241 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c14ccc(O)cc1.c15ccccn1.CN23.C3C5.C24=O |
O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(F)c1 | 62885 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.n15nnc6n1.c16ccccc1.O=C3C5.N34 |
O=C1COc2nc3ccccc3cc2CN1CC1CC1 | 221707 | [O][=C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][Ring1][#C][C][C][C][C][Ring1][Ring1] | O=C1COc2nc3ccccc3cc2CN14.C15CC1.C45 |
N#Cc1ccccc1COC(=O)c1cn2ccccc2n1 | 134018 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.N#Cc1ccccc16.C35=O.C46.O34 |
CC(C)CC(C)(C)CNC(=O)NCc1cc(=O)[nH]c2ccccc12 | 1282166 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.CC(C)CC(C)(C)C5.C34=O.N35.N46.C67 |
Cc1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1 | 70016 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c18nc2ccccc2o1.Cc1ccc7cc1.C4(=O)C6.C57.N45.S68 |
O=C(c1cc(-c2ccco2)on1)N1Cc2cncnc2C1 | 1525170 | [O][=C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cncnc2C1.c14cc5on1.c15ccco1.O=C34 |
Cc1ccc2c(C)cc(SCC(O)CN3CCOCC3)nc2c1 | 902054 | [C][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][S][S][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2c(C)cc6nc2c1.N14CCOCC1.C5C(O)C4.S56 |
Cc1nn(C)c(C)c1NC(=O)Cc1ccc(F)cc1 | 243073 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c13.c14ccc(F)cc1.C2(=O)C4.N23 |
NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1 | 1592108 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc4cc1.c16ccccc17.c17ccccc1.NC5=O.C36=O.N34 |
CC(Oc1ccc(Cl)cc1)C(=O)N(CCC(N)=O)c1ccccc1 | 439643 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)cc1.c16ccccc1.CC3C2=O.C5CC(N)=O.N256.O34 |
COC(=O)c1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cn1 | 1057569 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c17ccc8cn1.c16ccc5cc1.O5C(F)F.C37=O.C48=O.CO3.N46 |
COc1ccccc1CCN(C)Cc1nc(N)nc(N(C)C)n1 | 1865062 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][#Branch2] | c16nc5nc(N)n1.c12ccccc17.C7C3.N34C.N5(C)C.CO2.C46 |
CCCn1ccnc1-c1cccc(NC(=O)N2CCC(O)C2)c1 | 1487640 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][#C] | c17cccc5c1.n16ccnc17.N14CCC(O)C1.CCC6.C34=O.N35 |
CCOCCCNC(=O)C1CCN(c2ccccc2)CC1 | 205736 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C18CCN7CC1.c17ccccc1.C5CC6.C38=O.CC4.O45.N36 |
CC(=O)Nc1ccc(CC(=O)NCCc2ccccc2)cc1 | 295531 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18ccccc1.C7C4=O.CC3=O.C5C8.N36.N45 |
CC1Cc2cc(NC(=O)NCCN3CCCOC3=O)ccc2O1 | 1751883 | [C][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][C][O][C][Ring1][=Branch1][=O][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | CC1Cc2cc7ccc2O1.N18CCCOC1=O.C45=O.C6C8.N47.N56 |
Cc1c(C(=O)N2CCOc3cccc(F)c32)cnn1-c1ccncc1 | 1395739 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][O][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N14CCOc2cccc(F)c21.Cc1c5cnn16.c16ccncc1.C45=O |
COc1ccccc1OC1CCN(C(=O)Cc2cccc(O)c2)CC1 | 1032909 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][S] | c15ccccc16.C14CCN3CC1.c17cccc(O)c1.C3(=O)C7.CO5.O46 |
CS(=O)(=O)N1CCC(C(=O)NC2CCCC2)Oc2ccccc21 | 1817494 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | N14CCC6Oc2ccccc21.C15CCCC1.CS4(=O)=O.C36=O.N35 |
CCc1nc(CS(=O)(=O)c2ncccc2Br)no1 | 1163371 | [C][C][C][=N][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][=N][O][Ring1][S] | C4S(=O)(=O)c1ncccc1Br.c13nc4no1.CC3 |
CCOC(=O)c1sc(COC)nc1C(F)(F)F | 1706569 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Ring2][C][O][C][=N][C][=Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15sc6nc17.C7(F)(F)F.C25=O.CC3.O23.C46.O4C |
Cc1oc(C2CCC2)nc1C(=O)NCc1cc(F)ccc1F | 876311 | [C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.Cc1oc7nc15.C17CCC1.C35=O.N34.C46 |
Cc1ccc(Br)c(NCc2nnc(C(C)C)o2)c1 | 1378827 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][N][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][=C][Ring1][P] | Cc1ccc(Br)c4c1.c15nnc6o1.C6(C)C.N34.C35 |
CCOC(=O)c1cnc(-c2ccccc2)nc1N1CC(C)OC(C)C1 | 45070 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | c16cnc7nc15.N15CC(C)OC(C)C1.c17ccccc1.C36=O.CC4.O34 |
COc1cc(=O)oc(C(C)=CC(C)=CC(C)CO)c1C | 463327 | [C][O][C][=C][C][=Branch1][C][=O][O][C][Branch1][P][C][Branch1][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][C][O][=C][Ring1][P][C] | c12cc(=O)oc(C=3C)c1C.C=4C(C)CO.C=3C=4C.CO2 |
Cc1ccccc1NC(=O)CCNS(=O)(=O)c1ccccc1 | 102288 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.Cc1ccccc15.C2(=O)CC3.N25.N34 |
O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc2cccn2cn1 | 1714192 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2] | c16cc2cccn2cn1.c17ccc4cc1.O4C(F)(F)F.O=C36.N35.C57 |
CC(=O)NC(C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(C)C | 284527 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][C][Branch1][C][C][C] | N14CC2CC(C1)c1cccc(=O)n1C2.C5(C4=O)C(C)C.CC3=O.N35 |
CC(C)Oc1ccc(C(=O)Nc2nnn(C)n2)cc1 | 36271 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c16nnn(C)n1.CC4C.C37=O.O45.N36 |
O=C(c1cnccn1)N1CCOC2C(Oc3ccccn3)CCC21 | 1489939 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][N][Ring1][S] | N14CCOC2C6CCC21.c17cnccn1.c15ccccn1.O=C47.O56 |
C=CCNC(=O)C1CN(c2ncnc3c2nnn3C)C1 | 1523767 | [C][=C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][Ring1][=C] | c16ncnc2c1nnn2C.C17CN6C1.C=CC5.C47=O.N45 |
CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1 | 859397 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C] | c16ccc(F)cc1.C15CCN3C1.CCS4(=O)=O.C36=O.N45 |
COCCCNc1ncc(-c2cccs2)c(-c2nccs2)n1 | 227140 | [C][O][C][C][C][N][C][=N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=N][Ring1][S] | c15ncc7c6n1.c17cccs1.c16nccs1.C3CC4.CO3.N45 |
COCCN(Cc1ccco1)C(=O)NCc1cccc(Cl)c1 | 578968 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c19cccc(Cl)c1.c18ccco1.C4C5.N256.C23=O.CO4.C68.N37.C79 |
CC1CC(C)CN(C(=O)C(C)Oc2ccc(S(C)(=O)=O)cc2)C1 | 1825897 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1] | c15ccc(S(C)(=O)=O)cc1.CC1CC(C)CN3C1.C3(=O)C4C.O45 |
O=C(c1ccccc1F)N(Cc1ccsc1)Cc1ccccn1 | 593330 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1F.c16ccccn1.c17ccsc1.O=C25.N234.C37.C46 |
Cc1cc(=O)oc(C)c1C(=O)NC(C)c1ccccc1 | 34209 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)oc(C)c14.c15ccccc1.C24=O.C35C.N23 |
Cc1ccc(-c2nc(CC(=O)NC(C)c3c(C)noc3C)cs2)o1 | 966888 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][S][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c17c(C)noc1C.Cc1ccc8o1.c18nc6cs1.C6C4=O.C57C.N45 |
CS(=O)(=O)NCCOC(=O)c1ccc(F)cc1 | 951887 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.CS5(=O)=O.C4C3.C26=O.N45.O23 |
O=C(CC1C=CCC1)N1CCN(c2nc3ccccc3s2)CC1 | 1038091 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2s1.N14CCN5CC1.C16C=CCC1.O=C4C6 |
Cc1ccccc1OCCCC(=O)NCc1ccc2c(c1)OCCO2 | 360186 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.Cc1ccccc15.C4CCC3=O.O45.N36.C67 |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc(Cn2ccnc2)cc1 | 509288 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c14ccc8cc1.c15ccc7cc1.c18cc[nH]n1.n16ccnc1.O=C35.N34.C67 |
Cc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccco3)ccc12 | 1491 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][C] | Cc1cc(=O)oc2cc6ccc12.C5(C)C4=O.c18ccco1.O56.N47.C78 |
Cn1cc(-c2cc3n(n2)CCC(=O)N3)c2ccccc21 | 344995 | [C][N][C][=C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1cc4c2ccccc21.c14cc2n(n1)CCC(=O)N2 |
CCn1c(NC(=O)C2CCC(F)(F)CC2)c(NC)c(O)nc1=O | 1348243 | [C][C][N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][=C][Branch1][Ring1][N][C][C][Branch1][C][O][=N][C][Ring2][Ring1][Ring2][=O] | n17c4c5c(O)nc1=O.C16CCC(F)(F)CC1.C36=O.CC7.N34.N5C |
COc1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 | 83497 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring2] | n15cnc2c1c(=O)n(C)c(=O)n2C.c14ccc6cc1.CO4.C56 |
CC(=O)Nc1cc(C(=O)NCCCOC(C)C)ccc1F | 736188 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][=C][C][=C][Ring1][S][F] | c17cc8ccc1F.C6CC4.CC2=O.C38=O.C5(C)C.N27.N36.O45 |
CCOC(=O)N1CCN(C(=O)Nc2ccnn2C(C)C)CC1 | 584523 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][P] | N14CCN5CC1.c18ccnn19.C34=O.C56=O.C9(C)C.CC7.O37.N68 |
Cc1cnc(NC(=O)CN2CCN(c3ccccc3)C2=O)s1 | 1835593 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][S][Ring2][Ring1][Branch1] | N16CCN7C1=O.Cc1cnc5s1.c17ccccc1.C4(=O)C6.N45 |
Cc1cc(Cn2nnc(-c3ccc(F)cc3)n2)no1 | 112299 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][O][Ring2][Ring1][C] | c16ccc(F)cc1.Cc1cc5no1.n14nnc6n1.C45 |
N#Cc1cnc(N2CCCN(Cc3cccs3)CC2)c(Cl)c1 | 1688634 | [N][#C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | N#Cc1cnc5c(Cl)c1.N15CCCN4CC1.c16cccs1.C46 |
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