SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1c(N)c(Br)cc2cn[nH]c12 | 1317245 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][Branch1][C][Br][=C][C][C][=N][NH1][C][Ring1][O][=Ring1][Branch1] | c14c(N)c(Br)cc2cn[nH]c12.C34=O.CO3 |
COC(=O)CCC(=O)N1CCOC(Cc2ccc(OC)cc2)C1 | 235386 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C] | C3(=O)CCC4=O.N14CCOC6C1.c17ccc5cc1.CO3.C67.O5C |
COCCN(C)C(=O)c1sc(C)c(Br)c1OC | 1230129 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][Branch1][C][Br][C][=Ring1][#Branch1][O][C] | c16sc(C)c(Br)c14.C3C5.N25C.C26=O.CO3.O4C |
NC(=O)c1ccc(CN(C(=O)c2ccc(F)cc2)C2CC2)cc1 | 404880 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17ccc(F)cc1.NC6=O.N345.C37=O.C15CC1.C48 |
CC(=O)Nc1ccc(NC(=O)N(C)C(C)c2ccccn2)cc1 | 924733 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.c19ccccn1.CC3=O.C45=O.N56C.C69C.N37.N48 |
CC(=O)NCCNC(=O)C(C)(C)c1cccc(Cl)c1 | 557768 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cccc(Cl)c1.C3(=O)C6(C)C.CC2=O.C4C5.N24.N35 |
CCc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)cc1 | 389260 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c16ccc5cc1.C5(=O)CCC3=O.N13CCC4CC1.C4(N)=O.CC6 |
Cc1ccc(C2(O)CCN(C(=O)C(C)Cn3cncn3)CC2)nc1 | 917041 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][P][N][=C][Ring2][Ring1][#Branch1] | C16(O)CCN4CC1.Cc1ccc6nc1.C4(=O)C(C)C5.n15cncn1 |
Cc1ccsc1C1Nc2ccccc2C(=O)N1C | 1791487 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C] | C13Nc2ccccc2C(=O)N1C.Cc1ccsc13 |
C=CCNc1nsc(C(=O)c2ccc(OC)c(OC)c2)c1N | 100341 | [C][=C][C][N][C][=N][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring1][P][N] | c18ccc3c4c1.c16nsc7c1N.C=CC5.C78=O.N56.O3C.O4C |
Cc1ccc(-c2nc3cccnc3s2)cc1NS(C)(=O)=O | 84098 | [C][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c16nc2cccnc2s1.Cc1ccc6cc15.S4(C)(=O)=O.N45 |
COc1ccc(S(=O)(=O)N(CCO)CCO)cc1N | 216559 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][Ring1][S][N] | c12ccc(S5(=O)=O)cc1N.N345.C3CO.C4CO.CO2 |
O=C(NCCCCN1CCOCC1)c1cccc(-c2ccoc2)c1 | 1347095 | [O][=C][Branch1][=C][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.N15CCOCC1.C4CCC5.c17ccoc1.O=C36.N34 |
C=CCNC(=O)Cn1nc(-c2ccco2)c(-c2cc(C)no2)cc1=O | 251056 | [C][=C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][Ring1][P][=O] | n15nc6c7cc1=O.c17cc(C)no1.c16ccco1.C3(=O)C5.C=CC4.N34 |
CC(C)C(=O)NCCNC(=O)c1cnc2c(c1)nnn2C | 1486608 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c17cnc2c(c1)nnn2C.CC(C)C3=O.C5C6.C47=O.N35.N46 |
COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1 | 1770477 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c18ccc9nn1.c19ccco1.C4(=O)C6.CO5.N47.S68 |
C=C(C)Cn1c(CCNC(=O)C2CCCO2)nc2ccccc21 | 521604 | [C][=C][Branch1][C][C][C][N][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n16c7nc2ccccc21.C15CCCO1.C=C(C)C6.C7C4.C35=O.N34 |
Cc1ccc2c(c1)C(CSc1nnnn1C)NCC2 | 1267628 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][N][C][C][Ring1][#C] | Cc1ccc2c(c1)C(C3)NCC2.c14nnnn1C.S34 |
Cn1cc(CCNC(=O)NCc2ccc(F)c(Cl)c2)cn1 | 1272951 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c18ccc(F)c(Cl)c1.Cn1cc7cn1.C7C5.C34=O.N35.N46.C68 |
NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 | 125167 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15nc2ccccc2c(=O)n14.c14cccnc1.NC(=O)C3.S35 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccccc1F | 172560 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1nn6c(C)c15.c14ccccc1F.c16ccccc1.C35=O.N34 |
CCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1 | 191444 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | C16CCN4CC1.c17ccccc1F.CCC5.C36=O.C47=O.N35 |
COC(=O)Cc1nc2c(Br)cccn2c1N | 1251208 | [C][O][C][=Branch1][C][=O][C][C][N][=C][C][Branch1][C][Br][=C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][N] | c14nc2c(Br)cccn2c1N.C3(=O)C4.CO3 |
CCN1C(=O)Cc2cc(NS(=O)(=O)c3cccc(OC)c3)ccc21 | 508794 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | CCN1C(=O)Cc2cc6ccc21.S5(=O)(=O)c1cccc4c1.N56.O4C |
CCc1ccccc1CNC(=O)Nc1cccc(NC(C)=O)c1C | 1164125 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C] | c16cccc7c1C.c18ccccc19.C23=O.C4(C)=O.CC8.C59.N25.N36.N47 |
CNC(=O)C1CCCN(C(=O)c2cscn2)C1 | 1027878 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N] | C16CCCN4C1.c15cscn1.C36=O.C45=O.CN3 |
O=C(Nc1nccs1)c1ccc(-n2ccnn2)cc1 | 1338240 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.c14nccs1.n16ccnn1.O=C35.N34 |
O=C(Nc1ccccc1)Nc1nc(CC(=O)N2CCOCC2)cs1 | 197593 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][=C] | c17ccccc1.c16nc8cs1.N15CCOCC1.C8C5=O.O=C34.N37.N46 |
Cc1nc(NCCO)c2c(-c3ccccc3)csc2n1 | 275253 | [C][C][=N][C][Branch1][Branch1][N][C][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1nc5c2c6csc2n1.c16ccccc1.C4CO.N45 |
COc1ccc(NC(=O)Cn2c(CO)nc3ccccc32)c(OC)c1 | 108909 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | n18c9nc2ccccc21.c15ccc7c6c1.C4(=O)C8.CO5.N47.C9O.O6C |
CCOC(=O)CCN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 | 733348 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][P] | N15CCCN6CC1.c16ccc7cn1.C3(=O)CC5.C7(F)(F)F.CC4.O34 |
CCOc1ccccc1C(=O)NCCC(O)c1ccco1 | 1145331 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc16.C5CC7O.c17ccco1.C26=O.CC3.O34.N25 |
CCc1nc(CN2CCN(c3ncccc3C#N)CC2)no1 | 1682660 | [C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][=N][O][Ring2][Ring1][Ring2] | c15ncccc1C#N.N14CCN5CC1.c16nc7no1.CC6.C47 |
O=C(NCc1nc2ccccc2s1)C1CCCc2ccccc21 | 249774 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3C1CCCc2ccccc21.c15nc2ccccc2s1.N34.C45 |
CCCNC(=O)Nc1cccnc1Oc1ccccc1 | 648818 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccnc14.c15ccccc1.CCC6.C23=O.N26.N37.O45 |
c1cnc2c(NCCN3CCOCC3)cccc2c1 | 1252167 | [C][=C][N][=C][C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1cnc2c6cccc2c1.N15CCOCC1.C4C5.N46 |
CCc1nnc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)s1 | 1787846 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c16ccc2c(c1)CCC2.C4(=O)CCC6=O.c17nnc5s1.CC7.N45 |
Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 | 376162 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.C19CCN6CC1.C5(=O)C7.C49=O.C6%10=O.C1%10CC1.N58.O47 |
C=CCN(CC=C)C(=O)C1CCN(C(=O)Nc2cccs2)CC1 | 690345 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | C19CCN4CC1.c18cccs1.C=CC6.N367.C7C=C.C39=O.C45=O.N58 |
CN(CCc1ccncc1)C(=O)CCC(O)c1cccc(N)c1 | 715269 | [C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | C2(=O)CCC5O.c15cccc(N)c1.c14ccncc1.CN23.C3C4 |
COc1cccc(COC(=O)c2nnn(-c3ccc(C)cc3)c2C)c1 | 229756 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16cccc8c1.c17nnn9c1C.c19ccc(C)cc1.C47=O.CO6.C58.O45 |
COC(=O)c1c(C)nn2c1ncc1c(=O)n(C(C)(C)CO)ccc12 | 1037218 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][=Ring1][=Branch1][N][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][=Ring1][N][Ring1][S] | c14c(C)nn2c1ncc1c(=O)n5ccc12.C5(C)(C)CO.C34=O.CO3 |
Cc1ccccc1OCC(=O)Nc1nnc2n1CCCS2 | 293883 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][S][Ring1][=Branch1] | c16nnc2n1CCCS2.Cc1ccccc15.C4C3=O.O45.N36 |
CN(C)C(=O)N1CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1 | 1323358 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN6CC1.c17cncc8c1.c18ccccc1.CN4C.C45=O.C67=O |
COC(=O)Cn1cc(NC(=O)CCC(C)C)cn1 | 501023 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=N][Ring1][=N] | C3(=O)CCC(C)C.n15cc4cn1.C2(=O)C5.CO2.N34 |
O=C(Nc1ccncc1)c1ccc(OCC2CCCO2)cc1 | 435134 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | c17ccc5cc1.c16ccncc1.C18CCCO1.O=C37.N36.O45.C48 |
CC(C)Oc1ncccc1CNC(=O)NC(C)c1nncn1C | 623570 | [C][C][Branch1][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C] | c15ncccc19.c18nncn1C.CC4C.C23=O.C78C.O45.C69.N26.N37 |
COc1ccc(C)cc1C(O)CCC(=O)NCc1ccccn1 | 715421 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc(C)cc16.C6(O)CCC2=O.c15ccccn1.CO3.N24.C45 |
Cc1ccc(CN2CC3OCCN(Cc4c(C)noc4C)C3C2)o1 | 1517153 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][O][C][C][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][=C][C][Ring1][P][O][Ring2][Ring1][#Branch1] | N15CC2OCCN6C2C1.c18c(C)noc1C.Cc1ccc7o1.C57.C68 |
CCOC(=O)C=C(C)NC(=O)c1cc(OC)cc(OC)c1 | 121789 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c17cc5cc6c1.C2(=O)C=8.C=8(C)N3.C37=O.CC4.O24.O5C.O6C |
CC(=O)Nc1ccccc1OCC(=O)N(C)Cc1ccsc1 | 162865 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | c17ccccc15.c18ccsc1.C4C3=O.CC2=O.N36C.N27.O45.C68 |
CC(C)(C)OC(=O)N1CCC(Oc2ccnc(C#N)c2)C1 | 1520482 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][=C][C][=N][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=C] | c17ccnc(C#N)c1.N14CCC6C1.CC5(C)C.C34=O.O35.O67 |
COc1ncccc1C(=O)N1CCN(CC(C)O)CC1 | 990910 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Ring1][#Branch2] | c13ncccc15.N12CCN4CC1.C4C(C)O.C25=O.CO3 |
Cc1cc2n(n1)CCCN2CC(=O)N1CCCCC1 | 281039 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1cc2n(n1)CCCN24.N13CCCCC1.C4C3=O |
CCOc1cc2c(cc1NC(=O)c1ccc[nH]c1=O)OC(C)C2 | 241827 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][O][C][Branch1][C][C][C][Ring2][Ring1][C] | c15cc2c(cc16)OC(C)C2.c17ccc[nH]c1=O.C37=O.CC4.O45.N36 |
COc1ccc2c(c1)nc(C#N)n2-c1ccc(F)cc1 | 1882165 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][#N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc2c(c1)nc(C#N)n24.c14ccc(F)cc1.CO3 |
Cc1nc(S(=O)(=O)N(C(C)C)C2CCC2)cn1C | 1154854 | [C][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][=C][N][Ring1][S][C] | Cc1nc(S4(=O)=O)cn1C.C15CCC1.N345.C3(C)C |
Cc1ccccc1CN(C)c1ccc(S(N)(=O)=O)cn1 | 367521 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][#Branch2] | c13ccc(S(N)(=O)=O)cn1.Cc1ccccc14.N23C.C24 |
CCc1cc(N2CCCC(C)(CO)C2)nc(N(C)C)n1 | 879654 | [C][C][C][=C][C][Branch1][S][N][C][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | c15cc3nc4n1.N13CCCC6(C)C1.N4(C)C.CC5.C6O |
CC(NCc1nnc2n1CCCC2)C(=O)NCc1ccc(F)cc1 | 1021604 | [C][C][Branch1][S][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nnc2n1CCCC2.c18ccc(F)cc1.CC4C3=O.N45.C57.N36.C68 |
Cc1nn(C(F)F)cc1S(=O)(=O)N1CCC(C)CC1 | 478566 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1nn3cc1S2(=O)=O.N12CCC(C)CC1.C3(F)F |
CC1CN(C(C)CNC(=O)C(C)OCC(F)(F)F)CC(C)O1 | 579929 | [C][C][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN5CC(C)O1.C2(=O)C3C.C4C(F)(F)F.C5(C)C6.N26.O34 |
CCOc1ccc(F)c(C(=O)NC(C)C2CCOC2)c1F | 1355140 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][C][Ring1][Branch1][=C][Ring1][P][F] | c15ccc(F)c7c1F.C18CCOC1.C37=O.C68C.CC4.O45.N36 |
CC1CCCN(C(=O)Cn2ncc3cccn3c2=O)C1 | 223418 | [C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring1] | n15ncc2cccn2c1=O.CC1CCCN4C1.C4(=O)C5 |
CC(C)NC(=O)Cc1ccc(NC(=O)NC(C)(C)CO)cc1 | 1220001 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | c18ccc7cc1.C6(C)(C)CO.C2(=O)C8.CC5C.C34=O.N25.N37.N46 |
CN(CC(=O)NCC(N)=O)C(=O)c1c[nH]c2ccccc12 | 688240 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17c[nH]c2ccccc12.C5C3=O.C6C(N)=O.CN45.C47=O.N36 |
CS(=O)(=O)c1nsc(C(=O)Nc2cccnc2)c1N | 1142370 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][N] | CS(=O)(=O)c1nsc5c1N.c14cccnc1.C35=O.N34 |
COc1cc(OC)cc(C(=O)n2c(=O)oc3ccc(Cl)cc32)c1 | 1798907 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | C6(=O)n1c(=O)oc2ccc(Cl)cc21.c14cc5cc6c1.CO4.O5C |
Cc1nc(CN2CCCc3c(C(N)=O)cccc32)oc1C | 1581835 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][O][C][=Ring2][Ring1][Ring1][C] | N14CCCc2c5cccc21.Cc1nc6oc1C.C5(N)=O.C46 |
COc1ccc(NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1O | 192247 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1][O] | c18ccc2c(c1)CCN25.c16ccc7cc1O.C48=O.C5(C)=O.CO6.N47 |
CCOc1ccc(NC(=O)CNc2ccccc2C(C)=O)cc1 | 74601 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c18ccccc19.C3(=O)C6.C9(C)=O.CC4.O45.N37.N68 |
Cc1ccc(NCC(=O)N2CCc3sccc3C2)cc1 | 457957 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCc2sccc2C1.Cc1ccc6cc1.C5C4=O.N56 |
CC1CC1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 | 389316 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c16cccc(Cl)c1.CC1CC15.C35=O.C46=O |
c1cncc(CN2CCOC3CN(Cc4cccnc4)CCC3C2)c1 | 1926702 | [C][=C][N][=C][C][Branch2][Ring1][=N][C][N][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | N15CCOC2CN6CCC2C1.c1cncc7c1.c18cccnc1.C57.C68 |
CCOC(=O)N1CCN(C(=O)c2cc3c(OC)cccc3n2C)CC1 | 544234 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][N][Ring1][O][C][C][C][Ring2][Ring1][Ring2] | c19cc2c8cccc2n1C.N15CCN6CC1.C45=O.C69=O.CC7.O47.O8C |
Cc1cc(C(=O)CSc2ncnc3sccc23)c(C)n1C1CC1 | 125382 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | c17ncnc2sccc12.Cc1cc5c(C)n16.C5(=O)C4.C16CC1.S47 |
Cc1nc(C2CCN2S(C)(=O)=O)cc(N2CCC(CO)CC2)n1 | 1030175 | [C][C][=N][C][Branch1][#C][C][C][C][N][Ring1][Ring2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][Branch1][=N][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] | Cc1nc4cc6n1.N14CCC5CC1.C16CCN13.S3(C)(=O)=O.C5O |
Cc1cc(-c2cn(CCNC(=O)C3CC3)nc2-c2cccs2)on1 | 251064 | [C][C][C][=C][Branch2][Ring1][=N][C][=C][N][Branch1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring2][Ring1][#Branch1] | c19cn7nc18.Cc1cc9on1.c18cccs1.C7C5.C46=O.C16CC1.N45 |
CCCn1cc(CCNC(=O)c2ccc(F)cc2)c2cccnc21 | 1680936 | [C][C][C][N][C][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16cc7c2cccnc21.c15ccc(F)cc1.CCC6.C7C4.C35=O.N34 |
Cc1cccc(CS(=O)(=O)N2CCOCC2C2CC2)c1 | 1350701 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | Cc1cccc4c1.N13CCOCC15.C4S3(=O)=O.C15CC1 |
O=C(NCCCn1ccnc1)c1nc(-c2ccccn2)no1 | 226683 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c15nc7no1.c17ccccn1.n16ccnc1.C4CC6.O=C35.N34 |
O=C(CNS(=O)(=O)c1cccs1)NCc1ccc(F)cc1 | 14437 | [O][=C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1cccs1.c16ccc(F)cc1.O=C2C3.N35.N24.C46 |
O=C(Nc1cccc(OC2CCCC2)c1)NC1CC1 | 607580 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][N][C][C][C][Ring1][Ring1] | c17cccc6c1.C15CCCC1.O=C34.C18CC1.N37.O56.N48 |
C=CCNC(=O)COc1ncnc2oc(C)c(C)c12 | 1634077 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c15ncnc2oc(C)c(C)c12.C3(=O)C4.C=CC6.N36.O45 |
CSc1ncccc1C(=O)N1CC2CCC1CN(C(C)=O)C2 | 1406741 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2] | N13CC2CCC1CN4C2.c16ncccc15.C35=O.C4(C)=O.CS6 |
O=C(Cn1cnnn1)Nc1cc(Cl)ccc1F | 239816 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c13cc(Cl)ccc1F.n14cnnn1.O=C2C4.N23 |
O=C(CCc1ccccc1)N1CCN(S(=O)(=O)C2CC2)CC1 | 594411 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] | N13CCN4CC1.c15ccccc1.S4(=O)(=O)C1CC1.O=C3CC5 |
Nc1ccc2c(c1)N(C(=O)c1ccncc1)CCO2 | 974582 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][Ring1][#C] | Nc1ccc2c(c1)N3CCO2.c14ccncc1.C34=O |
Cc1ncc(Cl)c(C(=O)NCc2ccccc2OC2CCCC2)n1 | 1114299 | [C][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | Cc1ncc(Cl)c7n1.c18ccccc15.C14CCCC1.C37=O.N36.C68.O45 |
O=C(Cn1nc(-c2ccco2)oc1=O)NCC1Cc2ccccc2O1 | 1648352 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C16Cc2ccccc2O1.n15nc7oc1=O.c17ccco1.O=C3C5.N34.C46 |
COc1ccccc1CC(=O)NCCOc1ccc(C)cc1 | 361423 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc17.c15ccc(C)cc1.C7C2=O.C6C3.CO4.N26.O35 |
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccccn1 | 186996 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc2nc(N)nn2c(C)c16.c15ccccn1.C6C3=O.N34.C45 |
CN(Cc1cc(C(N)=O)cs1)Cc1ccc(F)cc1Cl | 1441759 | [C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c16ccc(F)cc1Cl.c15cc4cs1.CN23.C4(N)=O.C25.C36 |
Cc1cccc(S(=O)(=O)Cc2noc(C)n2)c1 | 688491 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][S] | Cc1cccc(S(=O)(=O)C3)c1.c13noc(C)n1 |
Nc1ccc(C(=O)NCCOc2ccccc2)cc1 | 578374 | [N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Nc1ccc7cc1.c15ccccc1.C37=O.C6C4.N36.O45 |
N#Cc1ccc(NCC(O)COc2ccc(F)c(F)c2)nc1 | 1892747 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6nc1.c14ccc(F)c(F)c1.C5C(O)C3.N56.O34 |
CC(NC(=O)CNc1cccc(S(C)(=O)=O)c1)c1ccco1 | 1804043 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c15cccc(S(C)(=O)=O)c1.c16ccco1.C2(=O)C4.CC36.N23.N45 |
COc1ccc(Br)c(C(=O)Nc2ccccn2)c1 | 190838 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | c14ccc(Br)c6c1.c15ccccn1.C36=O.CO4.N35 |
CC(C)Oc1ccc(NC(=O)c2csnn2)cc1Cl | 656954 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=C][Cl] | c15ccc6cc1Cl.c17csnn1.CC4C.C37=O.O45.N36 |
CC(CNC(=O)c1ccncc1)c1nc(-c2ccccc2)no1 | 1368298 | [C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15ccncc1.c16nc7no1.c17ccccc1.CC6C4.C35=O.N34 |
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