SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCOc1cc(C)ccc1NC(=O)c1sc(C)nc1C | 761601 | [C][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c14cc(C)ccc15.c16sc(C)nc1C.CCC3.C26=O.O34.N25 |
CNC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2F)cc1 | 586162 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19ccccc1F.C38=O.C45=O.N56C.CN3.N47.C69 |
CC(=O)N1CCCC1C(=O)Nc1ccc(C)cc1F | 652457 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] | c14ccc(C)cc1F.N12CCCC15.CC2=O.C35=O.N34 |
C=CCNC(=O)N1CCc2nc(NC(=O)OC)sc2C1 | 1738948 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][S][C][=Ring1][#Branch2][C][Ring1][=C] | N15CCc2nc8sc2C1.C=CC7.C45=O.C36=O.N47.N68.O3C |
Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)s1 | 296668 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCCO2.Cc1ccc6s1.C46=O.N45.C57 |
O=C(CCSc1ccccn1)NCC1(c2ccccc2F)CC1 | 1728714 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2] | c18ccccc1F.c17ccccn1.O=C3CC5.C168CC1.S57.N34.C46 |
CCNC(=O)COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC | 133920 | [C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C] | c17ccc2c(c1)[nH]c(=O)c(=O)n28.C4(=O)C5.C37=O.CC6.N46.O35.C8C |
CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(=O)[nH]c1 | 1604390 | [C][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c17ccccc14.c18ccc(=O)[nH]c1.C6C2=O.CCC5.N356.C38=O.N27.O4C |
CCOCCOC(=O)c1ccc(-n2nc(C)cc2C)cc1 | 1672904 | [C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N] | c17ccc8cc1.n18nc(C)cc1C.C5C6.C37=O.CC4.O45.O36 |
COC(=O)Nc1cccc(OC(=O)c2csc(C)n2)c1 | 1661010 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c17cccc6c1.c18csc(C)n1.C35=O.C48=O.CO3.N57.O46 |
COc1ccnc(NC(=O)c2[nH]nc(C(C)C)c2Br)c1 | 1371909 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][Br][=C][Ring2][Ring1][C] | c14ccnc5c1.c16[nH]nc7c1Br.C36=O.C7(C)C.CO4.N35 |
CC(NC(=O)CN1c2ccccc2CC1C)C(=O)N1CCCCC1 | 724404 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N16c2ccccc2CC1C.N14CCCCC1.CC5C4=O.C3(=O)C6.N35 |
CC1CCC(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)CC1 | 159912 | [C][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.CC1CCC7CC1.C5(=O)C6.C48=O.N57.O46 |
CCCCNC(=O)C1CC(=O)N(c2ccccc2OCC)C1 | 390879 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | C17CC(=O)N8C1.c18ccccc15.CCCC6.C37=O.N36.O45.C4C |
CCC(NC(=O)C(C)Oc1ccccc1)c1ncc[nH]1 | 1552034 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | c14ccccc1.C2(=O)C3C.c16ncc[nH]1.CCC56.N25.O34 |
CNC(=O)CNC(=O)C1CCCOC1c1ccccc1 | 662088 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCOC16.c16ccccc1.C2(=O)C4.C35=O.CN2.N34 |
Cc1sc(-c2ccco2)nc1C(=O)N(C)CC(=O)N(C)C | 1877812 | [C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1sc7nc16.c17ccco1.C5C4=O.C36=O.N35C.N4(C)C |
COc1ccc(C(C)NC(=O)c2cn3cccnc3n2)cc1F | 1654703 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][F] | c17cn2cccnc2n1.c15ccc8cc1F.C68C.C47=O.CO5.N46 |
Cc1cc(C)n2nc(C(=O)Oc3ccc(Cl)c(C)c3)nc2n1 | 1838822 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.c15ccc(Cl)c(C)c1.C46=O.O45 |
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Cl)cc1C | 1597818 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C] | c14cc(C#N)ccc15.c16ccc(Cl)cc1C.C3C2=O.CO4.O35.N26 |
CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br | 1791139 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Br] | c15cc(S4(=O)=O)ccc1Br.N14CCCC1.C35=O.CN3 |
Cc1cc(C)n(-c2nccnc2SCC(=O)NC2CCCCC2)n1 | 1701758 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n6n1.c16nccnc17.C15CCCCC1.C4C3=O.S47.N35 |
CCCNC(=O)C(C)NC(=O)C1Cc2ccccc2CN1 | 1636098 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2] | C17Cc2ccccc2CN1.C3(=O)C6C.CCC5.C47=O.N35.N46 |
CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1 | 929283 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c17ccc(Cl)c(S6(=O)=O)c1.C5(C)(C)C.N234.C27=O.CC3.C4C.N56 |
COC(=O)CCCCc1ccc2c(c1)N(C)CCO2 | 1250859 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)N(C)CCO2.C3(=O)CCCC4.CO3 |
O=C(Nc1cc(F)cc(Cl)c1)N1CCOCC1C1CC1 | 1362094 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cc(F)cc(Cl)c1.N13CCOCC15.O=C23.C15CC1.N24 |
CCOC(=O)CCNc1c(Cl)cccc1Cl | 976620 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(Cl)cccc1Cl.C2(=O)CC4.CC3.O23.N45 |
COc1ccccc1OC(=O)CCN1C(=O)CCc2ccccc21 | 1176634 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C3(=O)CCN1C(=O)CCc2ccccc21.c14ccccc15.CO4.O35 |
Cc1ocnc1C(=O)Nc1n[nH]c(Cc2ccc(F)cc2)n1 | 1486745 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N] | c17ccc(F)cc1.Cc1ocnc15.c14n[nH]c6n1.C35=O.N34.C67 |
Cc1cc(C)cc(OCCS(=O)(=O)c2ccc(N)cc2)c1 | 427539 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | C3CS(=O)(=O)c1ccc(N)cc1.Cc1cc4cc(C)c1.O34 |
CCC(C)(C)NC(=O)CS(=O)(=O)c1ccc(OC)cc1 | 635180 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C2(=O)CS(=O)(=O)c1ccc3cc1.CCC4(C)C.N24.O3C |
COc1ccc(CNC(=O)NC(C)(C)c2cccc(C)c2)cn1 | 1160381 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | c15ccc8cn1.c19cccc(C)c1.C79(C)C.C34=O.CO5.C68.N36.N47 |
Nc1cncc(S(=O)(=O)NCc2ccccn2)c1 | 845431 | [N][C][=C][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | Nc1cncc(S4(=O)=O)c1.c15ccccn1.N34.C35 |
Cc1csc(=O)n1CCC(=O)N(C)Cc1ccc(C2CC2C)o1 | 528126 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][C][C][Ring1][Ring1][C][O][Ring1][=Branch2] | Cc1csc(=O)n15.c16ccc7o1.C5CC3=O.C17CC1C.N34C.C46 |
COCC(NC(=O)c1ccc(OC2CCC2)cc1Cl)C(N)=O | 1325456 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][O][Cl][C][Branch1][C][N][=O] | c18ccc6cc1Cl.C4C7C(N)=O.C15CCC1.C38=O.CO4.N37.O56 |
COC(=O)c1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)cc1 | 171554 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16ccc5cc1.C4(=O)CCC7=O.c17cc(C)sc1C.C36=O.CO3.N45 |
COCc1ccc(C(=O)Nc2c(C)cc(C)nc2C)cc1 | 1539157 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][C] | c15c(C)cc(C)nc1C.c17ccc6cc1.C36=O.CO4.C47.N35 |
Cc1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2N)n1 | 1644103 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][#C][N][=N][Ring2][Ring1][#Branch1] | c16ncnc7c1N.Cc1cccc5n1.c18ccc(Cl)cc1.N56.N47.C48 |
COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(O)cc1 | 575540 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(O)cc1.C2(=O)C3.N345.C4(C)C.CO2 |
CCn1nc(CO)cc1-c1ccc(NC(C)=O)cc1 | 1127759 | [C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | n14nc5cc16.c16ccc3cc1.C2(C)=O.CC4.C5O.N23 |
O=C(Cn1ccc(=O)[nH]c1=O)N1CCc2ccccc21 | 279003 | [O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.n14ccc(=O)[nH]c1=O.O=C3C4 |
CC(C)c1csc(CN2CCN(c3ccc(C(N)=O)cn3)CC2)n1 | 880279 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | N14CCN5CC1.c15ccc6cn1.c17csc8n1.CC7C.C6(N)=O.C48 |
Cc1nc(-c2cccnc2)nc(NCC(C)C#N)c1C | 1217133 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][Branch1][C][C][C][#N][=C][Ring2][Ring1][C][C] | Cc1nc5nc4c1C.c15cccnc1.C3C(C)C#N.N34 |
CN1CCN(c2ccc(NC(=O)N3CCOCC3)cc2)C1=O | 1473625 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring2][=O] | CN1CCN7C1=O.c17ccc6cc1.N15CCOCC1.C45=O.N46 |
CCOC(=O)C(C)(C)N(C)Cc1cnn(CC)c1 | 1442923 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1] | C2(=O)C4(C)C.c17cnn6c1.N45C.CC3.O23.C57.C6C |
O=C(OCc1ccccc1)C1COc2ccccc2O1 | 832686 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccccc1.O=C35.O34.C46 |
C#CCOC(=O)C1CCN(c2ccc(C#N)cn2)CC1 | 587687 | [C][#C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C] | c15ccc(C#N)cn1.C16CCN5CC1.C#CC4.C36=O.O34 |
CCN(CC)C(=O)Nc1cccc(C)c1C(=O)N1CCCC1 | 1197929 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17cccc(C)c18.N14CCCC1.N256.C23=O.C48=O.CC5.C6C.N37 |
CCS(=O)(=O)c1ccccc1NCCC1CCCC1 | 492896 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][Branch1] | CCS(=O)(=O)c1ccccc13.C14CCCC1.C2C4.N23 |
Nc1cc(S(=O)(=O)NCC2CCCCO2)ccc1Cl | 1648530 | [N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl] | Nc1cc(S4(=O)=O)ccc1Cl.C15CCCCO1.N34.C35 |
Cc1cccc2c(=O)[nH]c(CSc3nc(C(C)C)n[nH]3)nc12 | 1794262 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][P][C][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2c(=O)[nH]c5nc12.c17nc6n[nH]1.C6(C)C.C45.S47 |
CCCNC(=O)CN1CCN(C(C)C(=O)N2CCCC2)CC1 | 829676 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | N16CCN7CC1.C7(C)C4=O.N14CCCC1.C3(=O)C6.CCC5.N35 |
Nc1cc2c(cc1NCCc1cccs1)NC(=O)C2 | 1813025 | [N][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][Ring1][S] | Nc1cc2c(cc14)NC(=O)C2.c15cccs1.C3C5.N34 |
NC(=O)c1ccc(CSc2ccccc2F)cc1 | 285468 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C] | c14ccc5cc1.c16ccccc1F.NC4=O.C35.S36 |
NC(=O)Cc1ccc(NC(=O)CC2CCCCC2)cc1 | 1625917 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc4cc1.C15CCCCC1.NC(=O)C6.C3(=O)C5.N34 |
COc1cccc(CN(C)C(=O)COc2ccc(CO)cc2)c1 | 1186093 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c15cccc8c1.c16ccc9cc1.C3(=O)C4.N37C.CO5.C78.O46.C9O |
COC1(C)CC(NC(=O)c2cc(=O)[nH]c3cc(F)ccc23)C1(C)C | 1049591 | [C][O][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][N][Ring1][#Branch1][C][Ring2][Ring1][Ring2][Branch1][C][C][C] | c17cc(=O)[nH]c2cc(F)ccc12.C15(C)CC6C1(C)C.C47=O.CO5.N46 |
O=c1[nH]c(CN2CCc3cncnc3C2)nc2ccc(Cl)cc12 | 948496 | [O][=C][NH1][C][Branch1][S][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | O=c1[nH]c5nc2ccc(Cl)cc12.N14CCc2cncnc2C1.C45 |
COC(=O)N1CCN(C(=O)C(c2ccc(F)cc2)N(C)C)CC1 | 1401798 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17ccc(F)cc1.C5(=O)C67.C34=O.N6(C)C.CO3 |
CCOCc1ccc(CNC(=O)N(C)Cc2cccc(C#N)c2)cc1 | 1804920 | [C][C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c1%11cccc(C#N)c1.c19ccc%10cc1.C34=O.N48C.CC5.O56.C69.C7%10.N37.C8%11 |
CC(C)C(NC(=O)N(C)CC1CCCO1)c1nnc2ccccn12 | 1140356 | [C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c18nnc2ccccn12.CC(C)C58.C17CCCO1.C34=O.N46C.N35.C67 |
Cc1nc(-c2cc(C(=O)NCc3ccccc3C)n(C)c2)cs1 | 1046469 | [C][C][=N][C][Branch2][Ring1][N][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Ring1][P][=C][S][Ring2][Ring1][=Branch1] | c18cc6n(C)c1.c17ccccc1C.Cc1nc8cs1.C46=O.N45.C57 |
COc1ccccc1CC1CCCN(C(=O)c2scnc2C)C1 | 904547 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][=C] | c14ccccc17.C16CCCN3C1.c15scnc1C.C35=O.CO4.C67 |
COc1ccc(C(C)NC(=O)c2ccc(C#N)cc2)cc1 | 1632612 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc(C#N)cc1.c14ccc7cc1.C57C.C36=O.CO4.N35 |
CCCc1sc(C(=O)Nc2nc(CC(N)=O)cs2)cc1CC | 1607898 | [C][C][C][C][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2][=C][C][=Ring1][P][C][C] | c16sc5cc18.c14nc7cs1.C7C(N)=O.CCC6.C35=O.N34.C8C |
CC1=NC(c2cccnc2)=NC(=O)C1CC(=O)N(C)C1CCCCC1 | 855801 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][Ring1][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | CC1=NC(c2cccnc2)=NC(=O)C15.C14CCCCC1.C5C3=O.N34C |
COC(=O)CCC(=O)Nc1ccccc1-c1cccs1 | 1877103 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)CCC3=O.c14ccccc15.c15cccs1.CO2.N34 |
Cn1cccc1C(=O)N1CCOC2C(CNc3ncccn3)CCC21 | 1517430 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P] | N14CCOC2C8CCC21.Cn1cccc17.c16ncccn1.C47=O.C58.N56 |
COc1ccc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)nn1 | 1180332 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N][=N][Ring2][Ring1][=Branch1] | c15ccc8nn1.c17ccc9cc1.C6C(C)C.C38=O.C49=O.CO5.N37.N46 |
c1coc(-c2nc(NCC3CCCO3)ncc2-c2ccncc2)c1 | 227371 | [C][=C][O][C][Branch2][Ring1][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c17nc5ncc18.c18ccncc1.c1coc7c1.C16CCCO1.N45.C46 |
CCCCNC(=O)CCC(O)c1ccc(Cl)cc1 | 706548 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)CCC4O.c14ccc(Cl)cc1.CCCC3.N23 |
O=C(Cn1ncn2nccc2c1=O)N1CCCC(n2cncn2)C1 | 1017512 | [O][=C][Branch1][S][C][N][N][=C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | n14ncn2nccc2c1=O.N13CCCC5C1.n15cncn1.O=C3C4 |
CCc1nnc(SCCC(=O)Nc2ccc(F)cc2)n1N | 337845 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][N] | c16nnc7n1N.c15ccc(F)cc1.C4CC3=O.CC6.S47.N35 |
Cc1ccnc(NC(=O)CN2CCN(c3ccc(F)cc3)C2=O)c1 | 685577 | [C][C][=C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | Cc1ccnc5c1.N16CCN7C1=O.c17ccc(F)cc1.C4(=O)C6.N45 |
Cc1noc(C2CCCN(C(=O)NC(C3CC3)C3CC3)C2)n1 | 834694 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][S][=N][Ring2][Ring1][Branch1] | C19CCCN4C1.Cc1noc9n1.C45=O.C678.C17CC1.C18CC1.N56 |
CCNC(=O)C1CCCN(C(=O)NC(C)c2nc3ccccc3[nH]2)C1 | 856820 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | c1%10nc2ccccc2[nH]1.C19CCCN5C1.C49=O.C56=O.C8%10C.CC7.N47.N68 |
CC(C)N(C)c1ccc(NC(=O)Cc2ccc[nH]2)cc1F | 1336348 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C][F] | c15ccc6cc1F.c17ccc[nH]1.C3(=O)C7.CC4C.N45C.N36 |
Cc1cnn(CCCn2ccnc2-c2cccc3nonc23)c1 | 917440 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Ring2][Ring1][=Branch1] | c16cccc2nonc12.Cc1cnn4c1.n15ccnc16.C4CC5 |
COc1ccc(C(C)NC(=O)Cc2cccc(OCC#N)c2)cc1F | 1908960 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][F] | c15ccc8cc1F.c19cccc6c1.C3(=O)C9.C78C.C4C#N.CO5.N37.O46 |
CCOc1cncc(N2CCn3c(nnc3-c3ccccc3)C2)n1 | 1461677 | [C][C][O][C][=C][N][=C][C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | N16CCn2c7nnc2C1.c15cncc6n1.c17ccccc1.CC4.O45 |
NC(=O)c1cc(S(=O)(=O)NC2CCCCC2)cs1 | 134727 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][#C] | c15cc(S3(=O)=O)cs1.C14CCCCC1.NC5=O.N34 |
COCC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C)CC1 | 1831142 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | N13CCN6CC1.c17ccccc1C.C6(C)C4=O.C5C3=O.CO5.N47 |
O=C(NCCNC(=O)c1c(F)cccc1F)NCC1CCC1 | 1218099 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][Ring1][Ring2] | c18c(F)cccc1F.C19CCC1.O=C23.C5C6.C48=O.N25.N46.N37.C79 |
CCn1nc(C)cc1C(=O)NCC(C)Cn1cccn1 | 1687921 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | n15nc(C)cc14.C3C(C)C6.n16cccn1.C24=O.CC5.N23 |
CC(NC(=O)c1ccccc1-n1cnnn1)C(=O)N1CCCCC1C | 1136032 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | c15ccccc16.N13CCCCC1C.CC4C3=O.n16cnnn1.C25=O.N24 |
Cc1csc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)n1 | 402192 | [C][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c16cc2cnn7c2nc1C.Cc1csc5n1.C46=O.C7(C)C.N45 |
CCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 | 815120 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=C] | c18ccc(S7(=O)=O)cc1.CCC4.N24C.C23=O.N567.N38.C5C.C6C |
CCN(CC)C(=O)CN(C)C(=O)c1cc(-c2ccco2)[nH]n1 | 1632859 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][#Branch2] | c18cc9[nH]n1.c19ccco1.C3(=O)C7.N356.N47C.C48=O.CC5.C6C |
CCNC(=O)c1ccc(OCc2ccccc2C)c(N)c1 | 474810 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][=C][Ring1][S] | c17ccc5c(N)c1.c18ccccc1C.C37=O.CC6.N36.O45.C48 |
CS(=O)(=O)c1ccccc1NC(=O)COc1ccccc1Cl | 165167 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | CS(=O)(=O)c1ccccc15.c14ccccc1Cl.C2(=O)C3.N25.O34 |
CC(=O)c1cccc(-c2cc(OC(C)C)nc(N)n2)c1 | 1573099 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][Ring1][O][=C][Ring1][P] | c16cc4nc(N)n1.c15cccc6c1.CC5=O.C3(C)C.O34 |
Cc1n[nH]c(-c2ccc(OCC(C)C)cc2)c1CO | 898700 | [C][C][=N][NH1][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][=C][Ring1][S][C][O] | Cc1n[nH]c6c15.c16ccc4cc1.C3C(C)C.O34.C5O |
CCN(CCO)C(=O)c1sc(-c2ccc(C)o2)nc1C | 1934080 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][C][=Ring1][O][C] | c16sc7nc1C.c17ccc(C)o1.N345.C5CO.C36=O.CC4 |
Cc1cc(C)n2ncc(C(=O)Nc3ccc(O)cc3)c2n1 | 1792312 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2ncc6c2n1.c15ccc(O)cc1.C46=O.N45 |
COc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC | 77440 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][S][O][C] | c16ccc9cc17.C5C4=O.C39=O.C18CC1.CO6.O35.N48.O7C |
Cn1c(CCC(=O)N2CCOCC2CC(N)=O)nc2cccnc21 | 1033365 | [C][N][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][N][=O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c5nc2cccnc21.N13CCOCC14.C5CC3=O.C4C(N)=O |
N#Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)s2)c1 | 1628853 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Ring2] | N#Cc1cccc6c1.c15nnc7s1.c17ccncc1.C46=O.N45 |
COc1cc(C)ccc1OC(=O)c1scnc1C | 1160637 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c13cc(C)ccc14.c15scnc1C.C25=O.CO3.O24 |
CC(C)C(NC(=O)c1ccccc1)C(=O)NCCC(=O)N1CCCC1 | 632652 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CC(C)C5C3=O.c17ccccc1.C6CC4=O.N14CCCC1.C27=O.N25.N36 |
CC(=O)c1sc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)nc1C | 547559 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=N][C][=Ring2][Ring1][Ring2][C] | c17c[nH]c2c(F)cccc2c1=O.c16sc5nc1C.CC6=O.C47=O.N45 |
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