SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)c1ccc(C#CCNC(=O)Nc2ccc3c(c2)OCO3)cc1 | 1753917 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][#C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc(C#CC6)cc1.c17ccc2c(c1)OCO2.CC8=O.C45=O.N46.N57 |
CC(=O)N1CCCc2cc(NC(=O)COc3ccccc3C)ccc21 | 113614 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | N14CCCc2cc8ccc21.c17ccccc1C.C5(=O)C6.CC4=O.N58.O67 |
Cc1occc1C(=O)NCCNc1ccc(C(F)(F)F)cn1 | 531191 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c15ccc7cn1.Cc1occc16.C7(F)(F)F.C26=O.C3C4.N23.N45 |
CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(F)c1 | 449726 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(C)c(F)c1.C14CCCCN13.C24=O.C35=O.CN2 |
Cc1ccc(C(N)=O)cc1NC(=O)C1(C)CC1(Cl)Cl | 697867 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl] | Cc1ccc5cc13.C14(C)CC1(Cl)Cl.C5(N)=O.C24=O.N23 |
N#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1 | 1803196 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | N#Cc1cccc4c1.c15cccnc16.n16cncn1.C35=O.N34 |
CC(C)CCCCNC(=O)Cn1cc(Br)ccc1=O | 1176446 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=O] | n14cc(Br)ccc1=O.CC(C)CCCC3.C2(=O)C4.N23 |
CCOC(=O)C(O)c1nc2cc(OC)ccc2o1 | 1882543 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring1][O] | c16nc2cc5ccc2o1.C3(=O)C6O.CC4.O34.O5C |
CCN(CC(C)C#N)C(=O)Cn1cnc(C2CCC2)cc1=O | 1343707 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O] | n16cnc7cc1=O.C5C(C)C#N.C3(=O)C6.C17CCC1.N345.CC4 |
CCCc1cc(C(=O)NC2COCC2Cc2cc(C)no2)[nH]n1 | 1409919 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][Branch1][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring2] | c16cc5[nH]n1.C14COCC18.c17cc(C)no1.CCC6.C35=O.N34.C78 |
Cc1ccc(NCC(=O)NC(C)(C#N)C(C)C)c(F)c1 | 476739 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(F)c1.C4(C)(C#N)C(C)C.C3C2=O.N35.N24 |
C=CCNC(=O)c1ccc(-n2ncc(C(=O)OC)c2N)cc1 | 346570 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][C][=C][Ring1][S] | c16ccc8cc1.n18ncc7c1N.C=CC5.C46=O.C37=O.N45.O3C |
Cc1cc(CNc2ncnc3scc(-c4ccccc4)c23)on1 | 650001 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][O][N][=Ring2][Ring1][=Branch1] | c16ncnc2scc8c12.Cc1cc7on1.c18ccccc1.C57.N56 |
CC(=O)NCCNC(=O)NC(C)c1cc(C)ccc1C | 676651 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | c18cc(C)ccc1C.CC2=O.C5C6.C34=O.C78C.N25.N36.N47 |
CN(CC(O)C1CC1)C(=O)c1ccc(-c2nc(C3CC3)no2)cc1 | 1459144 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][Ring1][=C] | c16ccc9cc1.c19nc8no1.C5C7O.CN45.C17CC1.C46=O.C18CC1 |
CCCCNC(=O)C1CCCN(c2nc(C)cc(C)n2)C1 | 103046 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=C] | c15nc(C)cc(C)n1.C16CCCN5C1.CCCC4.C36=O.N34 |
Cc1ccccc1OCCN(C)C(=O)c1ccnc(OC2CCC2)c1 | 1335743 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | Cc1ccccc17.c19ccnc5c1.C16CCC1.C4C8.N38C.C39=O.O47.O56 |
CN1CCN(C(=O)c2ccc[nH]2)CC12CCC(=O)N(CC1CC1)CC2 | 1451252 | [C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][N] | CN1CCN3CC12CCC(=O)N5CC2.c14ccc[nH]1.C34=O.C16CC1.C56 |
Cc1ccc(OCC(=O)NC(C)C(C)C)c(N)n1 | 719689 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][P] | Cc1ccc4c(N)n1.C5(C)C(C)C.C3C2=O.O34.N25 |
CC(=O)c1ccc(CNC(=O)C(O)c2ccccc2Cl)nc1C | 1484561 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][Ring1][C] | c15ccc6nc1C.c17ccccc1Cl.C3(=O)C7O.CC5=O.C46.N34 |
CC(NC(=O)c1ccco1)C(=O)N(CCC#N)Cc1ccco1 | 827045 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][O][Ring1][Branch1] | CC4C3=O.c17ccco1.c18ccco1.C5CC#N.C27=O.N356.N24.C68 |
O=C(NC1CC1)C1CCN(C(=O)C2Cc3ccccc3O2)CC1 | 1224172 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P] | C17Cc2ccccc2O1.C18CCN5CC1.O=C48.C16CC1.C57=O.N46 |
Cc1cccc(-c2[nH]ncc2C(=O)NC2CCCCC2)c1 | 979749 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.c16[nH]ncc15.C14CCCCC1.C35=O.N34 |
Cn1nc(C(=O)Nc2ccccc2OC(F)F)ccc1=O | 1606266 | [C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][=C][C][Ring2][Ring1][Ring1][=O] | Cn1nc6ccc1=O.c15ccccc14.O4C(F)F.C36=O.N35 |
CC(C)Cc1cc(CNC(=O)c2cn3ccsc3n2)no1 | 1401095 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=N][O][Ring1][P] | c16cn2ccsc2n1.c17cc8no1.CC(C)C7.C46=O.C58.N45 |
CC(C)C(=O)N1CCC2(CC2C(=O)N(C)Cc2ccccn2)C1 | 1495551 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][C] | N13CCC2(CC26)C1.c17ccccn1.CC(C)C3=O.C46=O.N45C.C57 |
Cc1nc(CNC(=O)C2COc3ccc(F)cc3C2)oc1C | 1385252 | [C][C][N][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][O][C][=Ring2][Ring1][Ring2][C] | C16COc2ccc(F)cc2C1.Cc1nc7oc1C.C46=O.C57.N45 |
CCOc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1 | 1831369 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.N13CCCC8C1.C5C3=O.C8(N)=O.CC4.O46.O57 |
CCN(CC)C(=O)c1c(C)nc(N)nc1COc1ccc(OC)cc1 | 899000 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c18c9nc(N)nc1C.c14ccc5cc1.N267.C28=O.CC6.C7C.C39.O34.O5C |
CC(C)NC(=O)CCCN1C(=O)CCn2nc(-c3cccn3C)cc21 | 1604257 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][O][Ring1][S] | C4(=O)CCCN1C(=O)CCn2nc6cc21.c16cccn1C.CC5C.N45 |
CCC(CC)(CO)CNC(=O)Nc1cccc(F)c1F | 1480816 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | CCC(C4)(CC)CO.c15cccc(F)c1F.C23=O.N24.N35 |
CC(C)NC(=O)CNC1CS(=O)(=O)c2ccccc21 | 482848 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N5C1CS(=O)(=O)c2ccccc21.C3(=O)C5.CC4C.N34 |
COc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1 | 35722 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N] | C16(C)Cc2ccccc2C(=O)O1.c14ccccc15.C36=O.CO4.N35 |
CNC(=O)c1ccccc1C#CCNC(=O)c1ccccc1F | 1522562 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1C#CC4.c16ccccc1F.C25=O.C36=O.CN2.N34 |
COc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1OC | 218219 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1][O][C] | c13ccc(S6(=O)=O)cc14.n17ncccc1=O.C5C7.CO3.N56.O4C |
CC1(NC(=O)c2ccc(OCC(N)=O)cc2)Cc2ccccc2C1 | 1433911 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC16Cc2ccccc2C1.c17ccc5cc1.C4C(N)=O.C37=O.N36.O45 |
CCOc1ccc(C(=O)NCC(=O)NC2CC2)cc1 | 75933 | [C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c16ccc9cc1.C7C4=O.C39=O.C18CC1.CC5.O56.N37.N48 |
CCCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O | 1819139 | [C][C][C][C][C][N][C][=C][C][=N][C][C][=C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][C][Ring1][S][=O] | n14ccc2nc3ccn(N)c(=O)c3cc2c1=O.CCCCC4 |
Cc1cc(C)c(C(=O)CN2CCC(=O)CC2)cc1C | 640809 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | Cc1cc(C)c4cc1C.N13CCC(=O)CC1.C4(=O)C3 |
CCOC(=O)C(O)Cc1c(-c2ccccc2)cnn1C | 1110555 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][C] | c15c6cnn1C.C3(=O)C(O)C5.c16ccccc1.CC4.O34 |
COc1cccc(-c2cc(NCCO)nc3[nH]ccc23)n1 | 1007017 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Branch1][N][C][C][O][=N][C][NH1][C][=C][C][Ring1][=N][=Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c17cc6nc2[nH]ccc12.c14cccc7n1.C5CO.CO4.N56 |
O=C(CCC(=O)N1CCOCC1)Nc1cccc(Cl)c1 | 171465 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C2CCC3=O.c14cccc(Cl)c1.N13CCOCC1.N24 |
COC(=O)CC(C)NC(=O)C(c1ccccc1)N1CCCC1 | 1073973 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | C2(=O)CC4C.c16ccccc1.C3(=O)C56.N15CCCC1.CO2.N34 |
Cn1nccc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | 136108 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S] | N13CCN4CC1.c14cccc6c1.Cn1nccc15.C6(F)(F)F.C35=O |
COC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1 | 1782539 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C19COc2ccccc2O1.c17ccc8cc1.C47=O.C58=O.CO4.N56.C69 |
O=C(COc1ccccc1O)NC1CCOc2ccccc21 | 1577005 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCOc2ccccc21.c15ccccc1O.O=C3C4.O45 |
C=CCNC(=O)COc1cccc(N2CCCC2=O)c1 | 598104 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc7c1.N17CCCC1=O.C3(=O)C4.C=CC6.N36.O45 |
COC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC | 31838 | [C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c16sc7c(C)c18.C25=O.C37=O.C48=O.CO2.N56.O3C.O4C |
O=C(Nc1nc[nH]n1)c1ccc(Br)cc1 | 89953 | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c13nc[nH]n1.O=C24.N23 |
O=C1CCC(CNS(=O)(=O)c2ccccc2Cl)N1 | 998014 | [O][=C][C][C][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][P] | S4(=O)(=O)c1ccccc1Cl.O=C1CCC5N1.C35.N34 |
COCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)ccc1OC | 1767755 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c17ccc2c(c1)ncn28.c18cc(C)ccc15.C4C6.C37=O.CO4.N36.O5C |
CCCn1nc(C(=O)OC2CCCCC2)ccc1=O | 1687811 | [C][C][C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | n16nc5ccc1=O.C14CCCCC1.CCC6.C35=O.O34 |
N#CC1(NC(=O)CN2C(=O)CSc3ccccc32)CCCCC1 | 1187994 | [N][#C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][C][Ring2][Ring1][Branch1] | C4(=O)CN1C(=O)CSc2ccccc21.N#CC15CCCCC1.N45 |
NC(=O)c1ccc(NCCOc2ccccc2)cc1 | 673029 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc6cc1.c14ccccc1.NC7=O.C5C3.N56.O34 |
CNS(=O)(=O)c1ccc(CN2CC(c3cccnc3)C2)cc1 | 1696672 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P] | S5(=O)(=O)c1ccc6cc1.c17cccnc1.N14CC7C1.CN5.C46 |
Cc1cnn(CCC(=O)NCCC(=O)N2CCCCC2C)c1 | 937099 | [C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=Ring2][Ring1][Branch1] | N14CCCCC1C.Cc1cnn6c1.C6CC3=O.C5CC4=O.N35 |
CN(CC1CCCC1)C(=O)CNS(=O)(=O)c1cn(C)cn1 | 1314701 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] | S5(=O)(=O)c1cn(C)cn1.C16CCCC1.C2(=O)C4.CN23.C36.N45 |
Cn1cnc(S(=O)(=O)NCC(=O)N2CCC3CCCCC32)c1 | 1730433 | [C][N][C][=N][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | Cn1cnc(S6(=O)=O)c1.N14CCC2CCCCC21.C5C4=O.N56 |
N#Cc1cccnc1N1CCC(C(=O)Nc2nncs2)CC1 | 1827447 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N#Cc1cccnc14.N14CCC6CC1.c15nncs1.C36=O.N35 |
COCCC(C)(C)C(=O)N1CCC(NC(=O)c2occc2C)CC1 | 1932930 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][#C] | C5CC(C)(C)C3=O.N13CCC6CC1.c17occc1C.C47=O.CO5.N46 |
COc1cc(C#N)ccc1OCC(=O)Nc1cc(F)c(F)c(F)c1 | 1182904 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] | c14cc(C#N)ccc15.c16cc(F)c(F)c(F)c1.C3C2=O.CO4.O35.N26 |
CCCNC(=O)C(N)c1c(OC)cccc1OC | 1261703 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C] | c16c3cccc14.C2(=O)C6N.CCC5.N25.O3C.O4C |
CN(CC(=O)NC1CCCC1)S(=O)(=O)c1cccs1 | 28627 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S4(=O)(=O)c1cccs1.C15CCCC1.C3C2=O.CN34.N25 |
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCC2)cc1 | 119496 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | S6(=O)(=O)c1ccc7cc1.C18CCCC1.N456.C38=O.CC4.C5C.N37 |
CCCCCc1nnc(NC(=O)c2c(C)cc(C)[nH]c2=O)s1 | 1190921 | [C][C][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][S][Ring1][P] | c15c(C)cc(C)[nH]c1=O.c16nnc4s1.CCCCC6.C35=O.N34 |
Cc1ccc(Nc2ncnc(N3CCCCC3)c2N)cc1 | 538909 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][=C][Ring2][Ring1][Ring2] | c14ncnc5c1N.Cc1ccc6cc1.N15CCCCC1.N46 |
CCOc1cc(C(=O)N2CC3CCCC3C2)ccn1 | 1372848 | [C][C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][=C][C][=N][Ring1][S] | N14CC2CCCC2C1.c16cc7ccn1.C47=O.CC5.O56 |
COc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1 | 45943 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C] | c16nsc(C)c1C#N.c13ccc5cc1.C5(=O)C4.CO3.S46 |
O=C(CNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2)N1CCCC1 | 1472412 | [O][=C][Branch2][Ring1][=N][C][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | c15nc2c(c(=O)[nH]1)Cc1ccccc1OC2.N13CCCC1.O=C3C4.N45 |
O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3)ccc2N1 | 294295 | [O][=C][C][C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CCc2cc5ccc2N1.c16ccccc1.S4(=O)(=O)C6.N45 |
CCCNC(=O)CNC(=O)C(C)NC(=O)Nc1ccccc1 | 1043850 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc1.C3(=O)C8C.C2(=O)C7.CCC6.C45=O.N26.N37.N48.N59 |
c1ccc(CN2CCc3c(CNc4nncs4)cncc3C2)nc1 | 1750795 | [C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][C][=C][Branch1][#Branch2][C][N][C][=N][N][=C][S][Ring1][Branch1][C][=N][C][=C][Ring1][=N][C][Ring1][P][N][=C][Ring2][Ring1][Branch2] | N15CCc2c9cncc2C1.c1ccc8nc1.c17nncs1.C58.C69.N67 |
Cc1ccc(-c2cc(C(=O)N3CCCC(n4cccn4)C3)n[nH]2)s1 | 1688412 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][=N][NH1][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1] | N15CCCC7C1.Cc1ccc8s1.c18cc6n[nH]1.n17cccn1.C56=O |
CC(O)CN1CCN(C(=O)COCc2ccccc2Cl)CC1 | 990946 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][C] | N16CCN3CC1.c17ccccc1Cl.CC(O)C6.C3(=O)C4.O45.C57 |
O=C(CNC(=O)c1ccc2cc[nH]c2n1)Nc1cccc(Cl)c1 | 1889833 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17ccc2cc[nH]c2n1.c16cccc(Cl)c1.O=C3C5.C47=O.N45.N36 |
Nc1cc(N)nc(SC(C(=O)NC2CC2)c2ccccc2)n1 | 147805 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][S][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Nc1cc(N)nc7n1.c16ccccc1.C46C3=O.C15CC1.S47.N35 |
Fc1ccc(OC2CCN(Cc3cnc4ncccn34)CC2)cc1 | 1434891 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c18cnc2ncccn12.Fc1ccc6cc1.C15CCN7CC1.O56.C78 |
Cc1cc(NCC(=O)NC(C2CC2)C2CC2)ccc1C(=O)N(C)C | 1150243 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1cc7ccc18.C5C3=O.C69%10.C19CC1.C1%10CC1.C48=O.N4(C)C.N57.N36 |
COC(=O)c1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1 | 60097 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C16Cc2ccccc2C(=O)O1.c17ccccc15.C37=O.C46=O.CO3.N45 |
Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1 | 38621 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N14CCN5CC1.N16CCOCC1.C47=O.C56=O |
CC(C)C(CNC(=O)Cc1ccc(F)cc1F)N1CCOCC1 | 1903206 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(F)cc1F.CC(C)C3C4.N13CCOCC1.C2(=O)C5.N24 |
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1cccnc1 | 1598891 | [C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc6cc1.c17cccnc1.CC3C2=O.C6(C)(C)C.O34.N25.C57 |
CNc1ccc(C)cc1C(=O)N1CC(C)CC(C)C1 | 1666098 | [C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2] | c13ccc(C)cc14.N12CC(C)CC(C)C1.C24=O.CN3 |
CCCn1nnnc1CN1CCN(C(=O)CO)CC1 | 1907584 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2] | N13CCN2CC1.n14nnnc15.C2(=O)CO.CCC4.C35 |
CC1CCN(C(=O)CS(=O)(=O)c2nncn2C2CC2)CC1 | 915248 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1nncn14.CC1CCN3CC1.C14CC1 |
CC1CCCC1NS(=O)(=O)c1ccc(F)c(C#N)c1 | 1692430 | [C][C][C][C][C][C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | S2(=O)(=O)c1ccc(F)c(C#N)c1.CC1CCCC13.N23 |
CCOC(CC)C(=O)N1CCC(C(=O)c2ccc(OC)cc2)CC1 | 780281 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | N13CCC7CC1.c18ccc6cc1.C5(CC)C3=O.C78=O.CC4.O45.O6C |
CCCSc1nnc(COc2ccccc2)n1N | 1060219 | [C][C][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N] | c17nnc6n1N.c14ccccc1.CCC5.S57.C36.O34 |
C#CCN(CC#C)C(=O)C1CCN(C(=O)OC(C)(C)C)C1 | 1704981 | [C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | C18CCN4C1.C5(C)(C)C.C#CC6.N367.C7C#C.C38=O.C24=O.O25 |
NC(=O)COc1ccc(NC(=O)c2cc3ccccc3s2)cc1 | 1806345 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18cc2ccccc2s1.c16ccc7cc1.NC(=O)C5.C48=O.O56.N47 |
COC(=O)c1cccc2c1CN(CCNC(=O)OC(C)(C)C)CC2 | 1256182 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S] | c19cccc2c1CN7CC2.C6(C)(C)C.C39=O.C7C8.C45=O.CO3.N58.O46 |
Cn1c(SCC(=O)N2CCCc3ccccc32)n[nH]c1=O | 1649755 | [C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][NH1][C][Ring2][Ring1][Ring1][=O] | N14CCCc2ccccc21.Cn1c6n[nH]c1=O.C5C4=O.S56 |
Cn1c(C2CCN(C(=O)c3ccsc3)C2)nc2cccnc21 | 1574502 | [C][N][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c6nc2cccnc21.C16CCN4C1.c15ccsc1.C45=O |
COc1ccc(C(=O)n2nc(C)c(C)c2C)c(OC)c1OC | 200366 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | C6(=O)n1nc(C)c(C)c1C.c13ccc6c4c15.CO3.O4C.O5C |
N#Cc1ccc(NC(=O)Nc2cccc(NC(=O)NC3CC3)c2)cc1 | 1804902 | [N][#C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc8cc1.c19cccc%10c1.C45=O.C67=O.C1%11CC1.N48.N59.N6%10.N7%11 |
COc1cccc(SC2CCCCNC2=O)c1 | 403759 | [C][O][C][=C][C][=C][C][Branch1][N][S][C][C][C][C][C][N][C][Ring1][#Branch1][=O][=C][Ring1][#C] | C14CCCCNC1=O.c13cccc5c1.CO3.S45 |
O=C(CC1CCCO1)NCc1cccc(OCc2ccccc2)c1 | 647881 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c18cccc5c1.c19ccccc1.C17CCCO1.O=C3C7.N36.C68.O45.C49 |
O=C(c1cc(C2CC2)nc2ccccc12)N1CCC(O)CC1 | 1700321 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c14cc5nc2ccccc12.N13CCC(O)CC1.O=C34.C15CC1 |
CN(Cc1ccco1)C(=O)CNc1ccc2oc(=O)n(C)c2c1 | 1272873 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O] | c16ccc2oc(=O)n(C)c2c1.c17ccco1.C3(=O)C5.CN34.C47.N56 |
O=C1CCC(C(=O)Nc2ccc(Oc3cccc(Cl)c3)cc2)N1 | 832487 | [O][=C][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][=Branch1] | c17ccc5cc1.c16cccc(Cl)c1.O=C1CCC8N1.C48=O.N47.O56 |
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