SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C2CCCCCN2C(=O)c2ccncc2F)cc1 | 1179795 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][=Branch1] | C16CCCCCN13.c14ccc6cc1.c15ccncc1F.C35=O.CO4 |
CC(C)c1cc(C(=O)N2CCN(Cc3ccsc3)CC2)n[nH]1 | 1651479 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][=N][NH1][Ring2][Ring1][Ring1] | N14CCN5CC1.c17cc6n[nH]1.c18ccsc1.CC7C.C46=O.C58 |
Cn1cnnc1CC1CCN(c2nnnn2-c2ccccc2)CC1 | 1240013 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C15CCN3CC1.Cn1cnnc14.c13nnnn16.c16ccccc1.C45 |
COc1c(Cl)cccc1NC(=O)NCc1ccsc1 | 666443 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1] | c14c6cccc1Cl.c17ccsc1.C23=O.CO4.N26.N35.C57 |
O=C(CC1Sc2ccccc2NC1=O)OCc1cccc(F)c1 | 111641 | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C15Sc2ccccc2NC1=O.c16cccc(F)c1.O=C3C5.O34.C46 |
COc1ccc(OC)c(CC(=O)NCCC2CCCC2)c1 | 1549128 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c8c1.C17CCCC1.C8C3=O.C6C7.CO4.O5C.N36 |
CN(C(=O)c1nc2ncc(Br)cn2n1)c1ccccc1 | 894231 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ncc(Br)cn2n1.c14ccccc1.CN34.C35=O |
CCC1c2ccsc2CCN1C(=O)c1cnns1 | 631092 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1] | CCC1c2ccsc2CCN13.c14cnns1.C34=O |
C=C(C)CN1CCN(C(=O)Cn2c(=O)oc3ccc(C)cc32)CC1 | 1638048 | [C][=C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] | n16c(=O)oc2ccc(C)cc21.N15CCN4CC1.C=C(C)C5.C4(=O)C6 |
O=C(COc1ccccc1F)Nn1cnc2ccccc2c1=O | 270341 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | O=C(C3)Nn1cnc2ccccc2c1=O.c14ccccc1F.O34 |
CC(C)N(CCCO)C(=O)c1n[nH]c2ccccc12 | 504086 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16n[nH]c2ccccc12.C5CCO.CC4C.N345.C36=O |
Cc1cc(C)cc(CCNS(=O)(=O)N(C)CCC#N)c1 | 1155059 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][=C][Ring2][Ring1][Ring1] | Cc1cc4cc(C)c1.N2S(=O)(=O)N3C.C3CC#N.C4C2 |
Cc1cc(C)cc(NC(=O)N(C)Cc2ccoc2C)c1 | 666336 | [C][C][=C][C][Branch1][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][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.c17ccoc1C.C34=O.N45C.N36.C57 |
O=C(COc1ccccc1)NCc1noc(-c2cccc(Cl)c2)n1 | 862297 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N] | c18cccc(Cl)c1.c15ccccc1.c17noc8n1.O=C3C4.O45.N36.C67 |
Cc1ccc2oc(C(=O)NCc3cn[nH]c3)cc2c1 | 567129 | [C][C][=C][C][=C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2oc6cc2c1.c17cn[nH]c1.C46=O.N45.C57 |
Cn1cc(S(=O)(=O)NCC(=O)NCc2cccc(F)c2)cn1 | 626494 | [C][N][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | Cn1cc(S6(=O)=O)cn1.c17cccc(F)c1.C4C3=O.N46.N35.C57 |
CCCNC(=O)c1cc(C)nc2c1c(C)nn2CC | 399610 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C] | c15cc(C)nc2c1c(C)nn26.CCC4.C35=O.N34.C6C |
O=C(NCCc1ccccc1)c1cccc2nccnc12 | 44599 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2nccnc12.c16ccccc1.O=C35.C4C6.N34 |
CCOCCNC(=O)CN1CCc2ccc(Cl)cc2C1 | 1393726 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N17CCc2ccc(Cl)cc2C1.C3(=O)C7.C5C6.CC4.O45.N36 |
Cc1nn(C)c(C)c1C(C)C(=O)N1CCCC1CC(C)(C)C | 832488 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1nn(C)c(C)c14.N12CCCC13.C4(C)C2=O.C3C(C)(C)C |
CC(C)CN(C)C(=O)Nc1ccccc1SCC(N)=O | 693140 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O] | c16ccccc17.CC(C)C4.C5C(N)=O.N24C.C23=O.N36.S57 |
NS(=O)(=O)c1cc(NC(=O)C2CCOC2)ccc1Cl | 695646 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Cl] | NS(=O)(=O)c1cc4ccc1Cl.C15CCOC1.C35=O.N34 |
COc1ccc(Oc2ncnc(NC3CCCCC3)c2N)cc1 | 538240 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c14ncnc7c1N.c15ccc6cc1.C18CCCCC1.CO5.O46.N78 |
O=c1cc(CSc2nnc(C3CCCCC3)o2)occ1O | 1041486 | [O][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][O] | O=c1cc5occ1O.c16nnc7o1.C17CCCCC1.C45.S46 |
CCc1onc(C)c1NC(=O)C(C)OC1CCCCCC1 | 1326848 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1] | c16onc(C)c15.C14CCCCCC1.C2(=O)C3C.CC6.N25.O34 |
Cc1cccc(C(=O)Cn2ncc3ccccc32)c1 | 720188 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][C] | n15ncc2ccccc21.Cc1cccc4c1.C4(=O)C5 |
O=C1CCCN1c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 | 94780 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S4(=O)=O)cc1.O=C1CCCN16.c15ccncc1.C3C5.N34 |
COC(=O)N(C)CC(=O)NCCOc1ccc(Br)cc1 | 690253 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C7C4=O.C23=O.N37C.C8C5.CO2.N48.O56 |
Nc1cc(C(O)CN2CCc3ccccc3C2)ccc1F | 1582608 | [N][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F] | N14CCc2ccccc2C1.Nc1cc5ccc1F.C5(O)C4 |
CCN(C(=O)c1ccc2oc(C)cc2c1)C1CCOC(C)(C)C1 | 879129 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c16ccc2oc(C)cc2c1.C15CCOC(C)(C)C1.N345.C36=O.CC4 |
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)c1cscn1 | 1063997 | [C][C][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | Cc1nc2cc(=O)[nH]n2c(C)c16.c15cscn1.C35=O.C46.N34 |
CC(Sc1nnnn1C)C(=O)N1CCNCC1 | 1649339 | [C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | c14nnnn1C.N12CCNCC1.CC3C2=O.S34 |
COc1ccc(C(C#N)CCC(=O)NC(C)C)cc1F | 1125878 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][Ring1][C][#N][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][P][F] | c13ccc5cc1F.C5(C#N)CCC2=O.C4(C)C.CO3.N24 |
Cc1nc(CCOc2ccccc2N)n2ccccc12 | 1247787 | [C][C][N][=C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][C][=C][C][=C][C][=Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1nc5n2ccccc12.c14ccccc1N.C5C3.O34 |
COc1cccc(CC(=O)Nc2cccc3cccnc23)c1 | 262336 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16cccc2cccnc12.c15cccc7c1.C7C4=O.CO5.N46 |
O=C(NC1CC1)c1ccc(NC(=O)c2ccccc2Cl)cc1 | 239115 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S] | c17ccc5cc1.c18ccccc1Cl.O=C37.C16CC1.C48=O.N36.N45 |
CC1COC(c2ccccc2)C(C)N1C(=O)c1cc(C(N)=O)cn1C | 1299992 | [C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C] | CC1COC6C(C)N13.c14cc5cn1C.c16ccccc1.C34=O.C5(N)=O |
COC(=O)C1(NCC(F)(F)F)CCCc2ccccc21 | 497189 | [C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | C3(=O)C14CCCc2ccccc21.C5C(F)(F)F.CO3.N45 |
O=C(Nc1cccs1)N1CCOC2(CCOCC2)C1 | 1393232 | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] | N14CCOC2(CCOCC2)C1.c15cccs1.O=C34.N35 |
CC(NC(=O)c1ccc(N)nn1)c1cccc(Cl)c1 | 722168 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14ccc(N)nn1.c15cccc(Cl)c1.CC35.C24=O.N23 |
CCCN(C)c1ccc(C(=O)NC(C)(C)C(=O)OC)cc1 | 802438 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][S] | c16ccc7cc1.C5(C)(C)C2=O.CCC4.N46C.C37=O.N35.O2C |
CC(=O)Nc1cccc(NCCC(O)c2cccc(N)c2)c1 | 1583651 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.c17cccc(N)c1.C4CC7O.CC3=O.N35.N46 |
CC(C)CCCNc1ccc(S(N)(=O)=O)cc1 | 503925 | [C][C][Branch1][C][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cc1.CC(C)CCC2.N23 |
CC(=O)N1CCc2ccc(NC(=O)c3ccccc3Cl)cc21 | 256910 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N14CCc2ccc6cc21.c17ccccc1Cl.CC4=O.C57=O.N56 |
COc1ccc2cc3c(N)nn(CCO)c3nc2c1 | 216239 | [C][O][C][=C][C][=C][C][=C][C][Branch1][C][N][=N][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=N][C][Ring1][=N][=C][Ring1][P] | c14ccc2cc3c(N)nn5c3nc2c1.C5CO.CO4 |
COc1cccc(OC)c1C(=O)Nc1cc(C)ccn1 | 3491 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | c13cccc4c16.c15cc(C)ccn1.C26=O.CO3.O4C.N25 |
Cn1c(-c2ccccc2)nnc1S(=O)(=O)CC(=O)NC(C)(C)C | 1232655 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cn1c5nnc1S(=O)(=O)CC3=O.c15ccccc1.C4(C)(C)C.N34 |
Cc1cnc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cn1 | 68859 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1] | Cc1cnc7cn1.c16ccc8cc1.C5C4=O.C8(C)(C)C.C37=O.O35.N46 |
Cc1nnnn1-c1cccc(C(=O)NCCC2=CCCCC2)c1 | 1692488 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | C4CC1=CCCCC1.c16cccc5c1.Cc1nnnn16.C35=O.N34 |
CC(C(=O)Nc1ccc(NC(=O)C2CCOCC2)cc1)n1cncn1 | 1803607 | [C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=N][C][=N][Ring1][Branch1] | c15ccc6cc1.C17CCOCC1.CC8C3=O.n18cncn1.C47=O.N35.N46 |
CCSc1nnc(-c2ccccc2Cl)n1N | 51874 | [C][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][N] | c14nnc5n1N.c15ccccc1Cl.CC3.S34 |
COc1cc2sc(NC(=O)Cn3ccnc3)nc2cc1Cl | 308014 | [C][O][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][=N][C][=Ring1][=C][C][=C][Ring2][Ring1][C][Cl] | c15cc2sc6nc2cc1Cl.n17ccnc1.C4(=O)C7.CO5.N46 |
COc1ccc(C(=O)NCCn2nc(C)cc2C)c(OC)c1 | 1806110 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.n18nc(C)cc1C.C37=O.C6C8.CO4.N36.O5C |
Cc1cc(C)n(CC2CCCCN2C(=O)Cn2cncn2)n1 | 989999 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n4n1.C16CCCCN13.n15cncn1.C3(=O)C5.C46 |
CC(C)C(=O)N(CC(F)(F)F)C1CCOCC1 | 1147008 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | C14CCOCC1.CC(C)C2=O.C3C(F)(F)F.N234 |
O=C(NC1CCCC1)c1ccc(Cn2cncn2)cc1 | 214205 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c15ccc7cc1.C14CCCC1.n16cncn1.O=C35.N34.C67 |
O=C(CNC1(c2ccc(Cl)cc2)CCOCC1)N1CCOCC1 | 1078942 | [O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | C156CCOCC1.c16ccc(Cl)cc1.N13CCOCC1.O=C3C4.N45 |
CCOC(=O)C1(C)CCN(C(=O)c2c(F)ccc(OCC)c2F)C1 | 1357178 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][Ring2][O][C][C][=C][Ring1][#Branch2][F][C][Ring2][Ring1][Ring1] | c19c(F)ccc7c1F.C18(C)CCN4C1.C38=O.C49=O.CC5.O35.O67.C6C |
CC(C)C(=O)N1CCC2(CC1)CC(NC(=O)c1ccccn1)CO2 | 1514557 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][S] | N13CCC2(CC1)CC5CO2.c16ccccn1.CC(C)C3=O.C46=O.N45 |
Cc1ccc(C(=O)CNC(=O)Cc2ccc(F)cc2)cc1C | 712203 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16ccc(F)cc1.C5(=O)C4.C3(=O)C6.N34 |
CCOCCC(=O)Nc1c[nH]cc(Br)c1=O | 1372608 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c15c[nH]cc(Br)c1=O.C4CC2=O.CC3.O34.N25 |
CCc1cc(NCCNC(=O)C2CCCC2)nc(-c2ccncc2)n1 | 925435 | [C][C][C][=C][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c18cc6nc9n1.c19ccncc1.C17CCCC1.C4C5.C37=O.CC8.N46.N35 |
O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCCCC1 | 13644 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C15CCCN4C1.N13CCCCC1.O=C35 |
C#CCN1CCC(C(=O)N(C)Cc2nccn2C(F)F)CC1 | 1936303 | [C][#C][C][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] | N14CCC6CC1.c18nccn17.C#CC4.C36=O.N35C.C7(F)F.C58 |
COC(=O)NCC(=O)Nc1ccccc1NS(C)(=O)=O | 660388 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccccc18.C5C4=O.S6(C)(=O)=O.C23=O.CO2.N35.N47.N68 |
Cc1ccc(OCC(=O)NCc2ccc(F)cc2)c(C)c1 | 29771 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.c17ccc(F)cc1.C4C3=O.O45.N36.C67 |
O=C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CCN1 | 579558 | [O][=C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][C][N][Ring2][Ring1][C] | S3(=O)(=O)c1cccc(Cl)c1F.O=C1CCN3CCN1 |
Cc1cc2nc(C(C)NC(=O)c3ccc(C)[nH]c3=O)cc(O)n2n1 | 300485 | [C][C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][=C][Branch1][C][O][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | Cc1cc2nc7cc(O)n2n1.c16ccc(C)[nH]c1=O.C57C.C46=O.N45 |
O=C(Cc1ccc(F)c(F)c1)Nc1nccs1 | 1293614 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccc(F)c(F)c1.c13nccs1.O=C2C4.N23 |
NC(=O)CSc1ccccc1NC(=O)Cc1cccs1 | 267217 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c16ccccc14.c15cccs1.NC(=O)C3.C2(=O)C5.S36.N24 |
NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1 | 1273465 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | c15ccc4cn1.c16ccc7cc1.C3(=O)C6.C7(F)(F)F.NC5=O.N34 |
CCNc1cc(S(=O)(=O)NC(C)(C)C(N)=O)ccn1 | 721503 | [C][C][N][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=N][Ring1][S] | c15cc(S4(=O)=O)ccn1.C3(C)(C)C(N)=O.CC2.N25.N34 |
CN(Cc1cccnc1)C1CN(C(=O)c2ccco2)C2CCCOC12 | 1510288 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][O][C][Ring1][S][Ring1][=Branch1] | C15CN3C2CCCOC12.c17cccnc1.c16ccco1.CN45.C36=O.C47 |
CCc1cc(N)cc2c(CC(=O)NC3CCCC3)noc12 | 1132941 | [C][C][C][=C][C][Branch1][C][N][=C][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][C][Ring2][Ring1][Ring1][=Ring1][=C] | c17cc(N)cc2c6noc12.C15CCCC1.C6C4=O.CC7.N45 |
CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccn3)[nH]n2)CC1 | 692778 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring2][Ring1][Ring1] | C18CCN5CC1.c17cc9[nH]n1.c19ccccn1.C48=O.C57=O.CC6.O46 |
CC(=O)c1ccc(N2CCN(C(=O)CCc3ccccc3)CC2)cc1 | 96948 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc5cc1.N15CCN4CC1.c17ccccc1.C4(=O)CC7.CC6=O |
CCN1c2ncccc2C(=O)NC12CCN(C(=O)C(C)C)CC2 | 481588 | [C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][O][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O] | N14c2ncccc2C(=O)NC12CCN3CC2.C3(=O)C(C)C.CC4 |
Cc1nc(C)n(CCCNC(=O)C2CC(=O)N(C3CCCC3)C2)n1 | 1406693 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][=Ring2][Ring1][#Branch1] | Cc1nc(C)n7n1.C16CC(=O)N8C1.C18CCCC1.C7CC5.C46=O.N45 |
Cc1ccc(C(C)NC(=O)Nc2cnn(CC(F)F)c2)cc1F | 1310494 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][F] | Cc1ccc8cc1F.c16cnn7c1.C7C(F)F.C58C.C34=O.N35.N46 |
CCS(=O)(=O)Nc1ccc(NCC(C)(C)C)cc1OC | 1462251 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][O][C] | c15ccc6cc12.CCS4(=O)=O.C3C(C)(C)C.N45.N36.O2C |
COc1ccc(SC(C)C(=O)Nc2cc(C)no2)cc1 | 268537 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16cc(C)no1.C5(C)C3=O.CO4.S57.N36 |
Cc1ccc2c(c1)CCCN2C(=O)c1ncn(-c2ccccc2)n1 | 1426738 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | Cc1ccc2c(c1)CCCN23.c14ncn5n1.c15ccccc1.C34=O |
CN(Cc1ccccc1)C(=O)NCCc1cccc(C(N)=O)c1 | 1003852 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c18cccc6c1.c17ccccc1.CN24.C23=O.C5C8.C6(N)=O.C47.N35 |
Cc1ccc(S(C)(=O)=O)c(C(=O)Cc2ccccc2)c1 | 1724264 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(C)(=O)=O)c3c1.c14ccccc1.C3(=O)C4 |
CCCCC(=O)N(C)CCOc1ccc(F)cc1 | 1534130 | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.CCCCC2=O.N25C.C5C3.O34 |
CCc1nncn1CCNC(=O)N(C)Cc1ccc(Cl)c(F)c1 | 1747649 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c18ccc(Cl)c(F)c1.c17nncn16.C6C4.C23=O.N35C.CC7.N24.C58 |
CCCCc1cc(NC(=O)c2cc(C)n(-c3ccccc3)n2)[nH]n1 | 929918 | [C][C][C][C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][NH1][N][=Ring2][Ring1][Ring2] | c16cc(C)n8n1.c17cc5[nH]n1.c18ccccc1.CCCC7.C46=O.N45 |
COc1ccc(CNC(=O)Nn2cnc3ccccc32)cc1 | 206268 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | C4(=O)Nn1cnc2ccccc21.c15ccc7cc1.CO5.C67.N46 |
CC(C)CNC(=O)N1CCOC(c2ccc(F)cc2)C1 | 579113 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | N14CCOC6C1.c16ccc(F)cc1.CC(C)C5.C34=O.N35 |
CC(C)c1ncc(CN2CCCCC2c2nc3ccccc3[nH]2)cn1 | 1572279 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | c17nc2ccccc2[nH]1.c15ncc6cn1.N14CCCCC17.CC5C.C46 |
CC(C)(C)N1CCN(C(=O)c2sccc2-n2cnnn2)CC1 | 983659 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring2][Ring1][C] | N14CCN3CC1.c15sccc16.n16cnnn1.CC4(C)C.C35=O |
Cc1ccc(C)c(-n2cnnc2SCC(N)=O)c1 | 154178 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][Branch1][C][N][=O][=C][Ring1][P] | Cc1ccc(C)c4c1.n14cnnc15.C3C(N)=O.S35 |
CCC(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | 77638 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc(S4(=O)=O)cc1.CCC3C.C25=O.N4(C)C.N23 |
Cc1nc(C)c(-c2ccc(SCC(N)=O)nn2)s1 | 1594611 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=N][Ring1][O][S][Ring1][P] | Cc1nc(C)c5s1.c15ccc4nn1.C3C(N)=O.S34 |
CCC=CCC(=O)N(Cc1ccncc1)C(C)CC | 758575 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C] | c16ccncc1.C=5CC2=O.C4(C)CC.CCC=5.N234.C36 |
CC(C)c1ncc(Cl)c(C(=O)Nc2nc[nH]n2)n1 | 691655 | [C][C][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#C] | c16ncc(Cl)c5n1.c14nc[nH]n1.CC6C.C35=O.N34 |
c1ccc(-c2cc(NC3CC3)nc(-c3ccccn3)n2)nc1 | 1766105 | [C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | c16cc4nc7n1.c1ccc6nc1.c17ccccn1.C15CC1.N45 |
CCCC(=O)NCC(=O)NCC#Cc1ccccc1 | 682894 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5C#Cc1ccccc1.CCCC2=O.C4C3=O.N24.N35 |
O=C(NCCc1ccccn1)N1CCc2sccc2C1 | 579374 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.c16ccccn1.O=C34.C5C6.N35 |
Cc1n[nH]cc1CN1CCN(C(=O)c2ccc(Cl)cc2F)CC1 | 1439510 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c15ccc(Cl)cc1F.N14CCN3CC1.Cc1n[nH]cc16.C35=O.C46 |
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