SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOCC(=O)NC(C)COc1cccc(C)c1 | 861932 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16cccc(C)c1.C4C2=O.C7(C)C5.CC3.O34.N27.O56 |
CSc1cccc(NC(=O)Nc2ccc(-n3cnnn3)c(C)c2)c1 | 1231638 | [C][S][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch1] | c17ccc8c(C)c1.c19cccc6c1.n18cnnn1.C45=O.CS9.N46.N57 |
CCc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1 | 1773600 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c15ccc(C#N)cc1.c17nnc6s1.C3(=O)C4C.CC7.N36.O45 |
Cn1c(SCc2ccccc2C#N)nc2sccc2c1=O | 408342 | [C][N][C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c5nc2sccc2c1=O.c14ccccc1C#N.S35.C34 |
CC(C)CC(=O)N1CCC(NC(=O)Cc2ccc(F)cc2F)CC1 | 1297194 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][C] | c16ccc(F)cc1F.N13CCC5CC1.CC(C)CC3=O.C4(=O)C6.N45 |
C=CCc1cc(CNC(=O)C(C)C)cc(OC)c1OC | 720197 | [C][=C][C][C][=C][C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#C][O][C] | c16cc7cc3c14.C2(=O)C(C)C.C=CC6.C57.N25.O3C.O4C |
O=C(CN1C(=O)Cc2ccccc21)N1CCNCC1 | 306186 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][N][C][C][Ring1][=Branch1] | O=C3CN1C(=O)Cc2ccccc21.N13CCNCC1 |
COc1ccc(CCC(=O)Nc2cc(C)on2)cc1F | 651335 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P][F] | c14ccc6cc1F.c15cc(C)on1.C6CC3=O.CO4.N35 |
CCC(C)(C)C1CCCN1C(=O)c1coc(S(=O)(=O)NC)c1 | 1465056 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Ring1][#Branch2] | c14coc(S3(=O)=O)c1.C15CCCN12.CCC5(C)C.C24=O.N3C |
Cc1cc(NC(=O)N2CCOCC2C2CC2)ccc1F | 1361260 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc5ccc1F.N14CCOCC16.C34=O.C16CC1.N35 |
Cc1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1 | 157098 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | S4(=O)(=O)c1ccc(C#N)cc1.Cc1nc2ccc5cc2s1.N45 |
Cc1nc(CN)nc(CCc2ccccc2Cl)n1 | 1247474 | [C][C][=N][C][Branch1][Ring1][C][N][=N][C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | Cc1nc3nc4n1.c15ccccc1Cl.C4C5.C3N |
Cc1[nH]c2ccccc2c1-c1csc(NC(=O)C2CCOCC2)n1 | 364669 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | Cc1[nH]c2ccccc2c16.c16csc4n1.C15CCOCC1.C35=O.N34 |
CC(Nc1ccccc1C#N)c1ccc2c(c1)OCO2 | 319439 | [C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14ccccc1C#N.CC35.N34 |
CN(Cc1ccccc1)C(=O)Nc1cn(C)c2ccccc12 | 110891 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cn(C)c2ccccc12.c17ccccc1.CN35.C34=O.C57.N46 |
Cc1noc(C)c1CC(C)NC(=O)N1CCN(c2ccccc2)CC1 | 1718898 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | Cc1noc(C)c17.N14CCN6CC1.c16ccccc1.C7C5C.C34=O.N35 |
O=C(c1cccs1)N1CCn2cnc(COc3cccnc3)c2C1 | 1753477 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][=N][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring1][P] | N14CCn2cnc8c2C1.c16cccnc1.c17cccs1.O=C47.C58.O56 |
CN(C(=O)CCOc1ccccc1)C(C#N)c1ccc(F)cc1 | 714859 | [C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14ccccc1.C2(=O)CC3.C56C#N.CN25.O34 |
COC(=O)CN(C(=O)c1ccccc1OC(F)F)C(C)C | 639831 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][Branch1][C][C][C] | c17ccccc14.C2(=O)C5.O4C(F)F.N356.C37=O.C6(C)C.CO2 |
CC(NC(=O)N1CCC(CC(N)=O)CC1)c1ccc(F)c(Cl)c1 | 1575602 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(F)c(Cl)c1.N13CCC5CC1.C5C(N)=O.CC46.C23=O.N24 |
CN(CC(F)F)C(=O)NC1CCN(c2ccccc2)C1=O | 936603 | [C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C16CCN7C1=O.c17ccccc1.C5C(F)F.CN35.C34=O.N46 |
Cc1cc(C(=O)NCC(=O)NCc2ccco2)c(C)n1C1CC1 | 969008 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | Cc1cc7c(C)n19.c18ccco1.C5C4=O.C37=O.C19CC1.N35.N46.C68 |
NS(=O)(=O)c1ccc(OCCN2CCc3ccccc3C2)cc1 | 392094 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc5cc1.N16CCc2ccccc2C1.C4C6.O45 |
CCCS(=O)(=O)N1CCCC1C(=O)NCc1c[nH]nc1C | 499444 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C] | CCCS4(=O)=O.N14CCCC15.c16c[nH]nc1C.C25=O.N23.C36 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1 | 67287 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C5C7.c17ccccc1.c16ccccc1.C36=O.CC4.O24.N35 |
COC(=O)NCC(=O)Nc1nc2cc3c(cc2s1)OCCO3 | 752011 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][C][C][O][Ring1][=Branch2] | c18nc2cc3c(cc2s1)OCCO3.C7C6=O.C45=O.CO4.N57.N68 |
C=CCNC(=O)CN1CCc2nc(NC(=O)OC)sc2C1 | 1388945 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][S][C][=Ring1][#Branch2][C][Ring1][=C] | N17CCc2nc8sc2C1.C4(=O)C7.C=CC6.C35=O.N46.N58.O3C |
COCCC(=O)C(C#N)c1ccc(Cl)c(Cl)c1 | 706901 | [C][O][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | C2CC(=O)C3C#N.c13ccc(Cl)c(Cl)c1.CO2 |
CC(C)(C(=O)N1CCOCC1)c1cccc(Cl)c1 | 557561 | [C][C][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13cccc(Cl)c1.CC3(C)C2=O.N12CCOCC1 |
CC(=O)NC(C(=O)NCc1cnn(-c2ccccc2)c1)C(C)C | 209463 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][C][C] | C5(C4=O)C(C)C.c17cnn8c1.c18ccccc1.CC3=O.N35.N46.C67 |
COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc32)c1 | 1879362 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | C7C1(O)CCc2ccccc21.c15cc6cc8c1.C48=O.CO5.O6C.N47 |
O=S1(=O)CCCN1CCOc1ccc2ccccc2c1 | 1832748 | [O][=S][=Branch1][C][=O][C][C][C][N][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.O=S1(=O)CCCN15.C5C3.O34 |
CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C | 253141 | [C][C][=Branch1][C][=O][O][C][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.CC3=O.C4C5.O34 |
Cc1cnc(C(=O)N(C)Cc2ccc(F)cc2)cn1 | 716128 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | Cc1cnc5cn1.c16ccc(F)cc1.C35=O.N34C.C46 |
COC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2OC)c[nH]1 | 1600234 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][NH1][Ring2][Ring1][C] | c17cc(S5(=O)=O)c[nH]1.c16cc(C)ccc14.C37=O.CO3.N56.O4C |
COc1cc(CNC(=O)c2c(C)noc2C)ccc1O | 632228 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][C][=C][Ring1][P][O] | c14cc7ccc1O.c16c(C)noc1C.C36=O.CO4.C57.N35 |
O=C(Nc1ccccc1-n1cncn1)c1cnccn1 | 436397 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | c13ccccc15.c14cnccn1.n15cncn1.O=C24.N23 |
O=C(Cc1c[nH]c2ccccc12)N1CCN(CCn2cccn2)CC1 | 837112 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | c16c[nH]c2ccccc12.N13CCN4CC1.n15cccn1.O=C3C6.C4C5 |
O=C(Nc1ncc(C#CCO)s1)c1cc(Cl)c[nH]1 | 490922 | [O][=C][Branch1][#C][N][C][=N][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c13ncc(C#CCO)s1.c14cc(Cl)c[nH]1.O=C24.N23 |
CC1CCC(N(C(=O)COc2ccc(CO)cc2)C2CC2)CC1 | 1206090 | [C][C][C][C][C][Branch2][Ring1][N][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][=Branch1] | CC1CCC6CC1.c15ccc8cc1.C3(=O)C4.N367.C17CC1.O45.C8O |
CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 | 166531 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1ccc(Cl)cc1.c16ccc5cc1.CN3C.C36=O.N45 |
CC(C)NC(=O)N1CCC(c2nn(C)c(=O)n2C2CC2)CC1 | 1146834 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][S] | c17nn(C)c(=O)n16.N14CCC7CC1.CC5C.C34=O.C16CC1.N35 |
CCCC1CN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CCO1 | 1331141 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][O][Ring2][Ring1][=Branch1] | c15cc7nc2c1c(C)nn2C.C16CN4CCO1.CCC6.C45=O.C17CC1 |
O=C(NCc1ccccn1)NCc1ccccc1F | 1605760 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.c16ccccn1.O=C23.N24.C46.N35.C57 |
CCc1cc(C#N)c(NC(=O)c2ccc3c(c2)NC(=O)CS3)s1 | 1720517 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c16ccc2c(c1)NC(=O)CS2.c17cc(C#N)c5s1.C46=O.CC7.N45 |
CCCCN(CC(F)(F)F)C(=O)C1CC(=O)N(C(C)C)C1 | 1563957 | [C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | C15CC(=O)N6C1.C4C(F)(F)F.CCCC3.N234.C25=O.C6(C)C |
CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 | 1766121 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring1][=N] | c15ccc(F)c(F)c1.c14nc5cs1.CC3=O.N34 |
CCN(CC(=O)NC(C)C)C(=O)C(C)(C)Oc1ccc(Cl)cc1 | 925878 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C3(=O)C4(C)C.C7C2=O.N367.C8(C)C.CC6.N28.O45 |
Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(Cc2ccccc2)n1 | 432730 | [C][C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | S3(=O)(=O)c1ccc(F)cc1.Cc1cc4n5n1.c16ccccc1.N34.C56 |
CC(C)CNC(=O)c1cnc(N2CCOCC2)nc1N | 1132525 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N] | c16cnc5nc1N.N15CCOCC1.CC(C)C4.C36=O.N34 |
CCNC(=O)c1cccc(CNC(=O)NCC2CCCO2)c1 | 633650 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][P] | c19cccc%11c1.C1%10CCCO1.C39=O.C45=O.CC6.N36.C7%11.N47.N58.C8%10 |
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)NC1CC1 | 599825 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][N][C][C][C][Ring1][Ring1] | n15nc6ccc1=O.c16ccc(F)cc1.O=C3C5.C14CC1.N34 |
Cc1ccc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)c(=O)[nH]1 | 840643 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc7c(=O)[nH]1.c19ccc8cc1.N15CCCC1.C47=O.C58=O.O46.C69 |
Cc1cc(C)c(C(N)=O)c(Nc2cc(N)ccc2Cl)n1 | 501929 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring1] | Cc1cc(C)c5c3n1.c14cc(N)ccc1Cl.C5(N)=O.N34 |
O=C(NCCCO)C1CC1c1ccccc1C(F)(F)F | 1553121 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc15.C3CCO.C14CC16.C5(F)(F)F.O=C24.N23 |
COC(=O)c1cc(O)n(-c2ccccc2C(F)(F)F)n1 | 6192 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][S] | c14cc(O)n6n1.c16ccccc15.C5(F)(F)F.C34=O.CO3 |
O=C(c1ccno1)N1CC2OCC(=O)N(Cc3ccccc3)C2C1 | 1686752 | [O][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][N][C][C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring1][P] | N14CC2OCC(=O)N6C2C1.c17ccccc1.c15ccno1.O=C45.C67 |
CC(C)COC1CC2(CCN(C(=O)c3cccn3C)CC2)C1 | 1507467 | [C][C][Branch1][C][C][C][O][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][Ring1][P] | C16CC2(CCN4CC2)C1.c17cccn1C.CC(C)C5.C47=O.O56 |
O=C(Cn1ccc2cc(Br)ccc21)Nc1cccnc1 | 226782 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | n15ccc2cc(Br)ccc21.c14cccnc1.O=C3C5.N34 |
Cc1ccccc1CNC(=O)NCC(=O)Nc1ccc(Cl)cc1 | 749175 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1ccccc18.c17ccc(Cl)cc1.C6C4=O.C23=O.C58.N25.N36.N47 |
CCCn1nccc1NC(=O)C1CCN(C(=O)N(CC)CC)CC1 | 1116006 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][=N] | C18CCN3CC1.n19nccc17.CCC9.C28=O.C34=O.N456.N27.C5C.C6C |
Cc1c(CCC(=O)Nc2cccc(F)c2)c(=O)oc2cc(O)ccc12 | 1789527 | [C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Branch2][Ring1][#Branch1] | Cc1c5c(=O)oc2cc(O)ccc12.c14cccc(F)c1.C5CC3=O.N34 |
O=C(OCc1cc(-c2ccc(F)cc2F)on1)c1cnccn1 | 510145 | [O][=C][Branch2][Ring1][Branch2][O][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][N][=Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c17ccc(F)cc1F.c16cc7on1.c15cnccn1.O=C35.O34.C46 |
CCN(CC(C)C#N)C(=O)c1cccc(OCC(F)F)n1 | 1350467 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c17cccc4n1.C6C(C)C#N.C3C(F)F.N256.C27=O.CC5.O34 |
CC(=O)NCCNC(=O)N1CCc2sccc2C1 | 676800 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2sccc2C1.CC3=O.C6C7.C45=O.N36.N47 |
CC(Oc1ccccc1)C(=O)Nc1cccc(C(=O)NC2CC2)c1 | 183298 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c17cccc9c1.c16ccccc1.CC5C3=O.C49=O.C18CC1.O56.N37.N48 |
CCCc1noc(COc2ccccc2C(=O)NC)n1 | 1052582 | [C][C][C][C][=N][O][C][Branch1][P][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][Ring1][P] | c15ccccc16.c17noc8n1.CCC7.C36=O.C48.O45.N3C |
O=C(CCS(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 | 130130 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C2CCS(=O)(=O)c1ccccc1.c14ccc(F)cc1.N23.C34 |
Cc1nc(-c2noc3ccc(C(=O)Nc4cccnc4)cc23)cs1 | 1506963 | [C][C][=N][C][Branch2][Ring1][=C][C][=N][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring1][#C][=C][S][Ring2][Ring1][#Branch1] | c18noc2ccc7cc12.Cc1nc8cs1.c16cccnc1.C57=O.N56 |
Cc1nc(C)c(CC(=O)N(C)C(C)c2ccc(Cl)cc2)c(=O)[nH]1 | 416333 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc(C)c5c(=O)[nH]1.c16ccc(Cl)cc1.C5C3=O.N34C.C46C |
CCc1nnsc1C(=O)NCCOc1c(C)cccc1C | 444117 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14c(C)cccc1C.c17nnsc16.C26=O.C5C3.CC7.N25.O34 |
CCOC1CCCN(C(=O)Nc2ccc3[nH]ccc3c2)C1 | 943284 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | c18ccc2[nH]ccc2c1.C17CCCN4C1.C45=O.CC6.O67.N58 |
Cc1nc(CSc2n[nH]c(=O)n2CC2CCCO2)cs1 | 926953 | [C][C][=N][C][Branch2][Ring1][Branch1][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][=C][S][Ring2][Ring1][Ring1] | c17n[nH]c(=O)n14.Cc1nc6cs1.C15CCCO1.C36.S37.C45 |
COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c(OC)c1 | 279167 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c16ccc8c7c1.c1%11ccc9cc1.C4%11=O.C5%10=O.C1%10CC1.CO6.N48.N59.O7C |
Cc1ncnc(N2CCc3onc(-c4ccccc4F)c3C2)c1C | 917928 | [C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][Ring1][S][=C][Ring2][Ring1][=Branch1][C] | N15CCc2onc6c2C1.Cc1ncnc5c1C.c16ccccc1F |
Cc1ccc(C(=O)NCC(C)N2CCOCC2)c(O)c1C | 732173 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6c(O)c1C.N15CCOCC1.C4C5C.C36=O.N34 |
CC(=O)c1c(F)cccc1NC1CCN(C(=O)c2cnccn2)CC1 | 1906433 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | c17c4cccc1F.C15CCN3CC1.c16cnccn1.CC7=O.C36=O.N45 |
CC(C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccc1F | 635728 | [C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CC(C2=O)S(=O)(=O)c1ccccc1F.c13ccccc1.N23C |
Cc1nnc2n1CCN(CC(=O)NC(C)c1cc3ccccc3o1)C2 | 941069 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][Branch1] | Cc1nnc2n1CCN5C2.c17cc2ccccc2o1.C5C4=O.C67C.N46 |
COCCCN(C)c1cnn(-c2ccc(Cl)cc2)c(=O)c1Cl | 901842 | [C][O][C][C][C][N][Branch1][C][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][Cl] | c15cnn6c(=O)c1Cl.c16ccc(Cl)cc1.C3CC4.N45C.CO3 |
O=C(NC1CCCNC1=O)c1ccc(OC(F)(F)F)cc1 | 802979 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | C14CCCNC1=O.c15ccc3cc1.O3C(F)(F)F.O=C25.N24 |
Nc1ccc(NS(=O)(=O)CCc2ccccn2)cn1 | 492386 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | Nc1ccc4cn1.S3(=O)(=O)CC5.c15ccccn1.N34 |
CCc1cc(C(=O)Nc2ccc(Br)cn2)cs1 | 258944 | [C][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][S][Ring1][#C] | c14ccc(Br)cn1.c16cc5cs1.C35=O.CC6.N34 |
Nc1nccnc1C(=O)NCCc1ccc(-n2cccn2)cc1 | 264268 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | Nc1nccnc15.c16ccc7cc1.n17cccn1.C35=O.C4C6.N34 |
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCC(C)CC1 | 393765 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c17c[nH]c2ccccc12.C16CCC(C)CC1.C5(C7)C4=O.CC3=O.N35.N46 |
Cn1cc(NC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cn1 | 1106131 | [C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | N15CCC9CC1.Cn1cc7cn1.c18ccccc1.C45=O.C69=O.N47.N68 |
NC(=O)c1ccc(-n2cnnc2)cc1N1CCCC1 | 882249 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][Ring1][Branch1] | c14ccc5cc13.n15cnnc1.N13CCCC1.NC4=O |
Cn1cc(NS(=O)(=O)c2ccc3c(c2)OC(C)(C)C(=O)N3)cn1 | 781702 | [C][N][C][=C][Branch2][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2.Cn1cc5cn1.N45 |
O=C(NCc1cn2c(n1)SCC2)c1ccn2nnnc2c1 | 1934790 | [O][=C][Branch1][P][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccn2nnnc2c1.c16cn2c(n1)SCC2.O=C35.N34.C46 |
CC(C)CCCCNC(=O)c1cccc(S(C)(=O)=O)c1 | 1176440 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(C)(=O)=O)c1.CC(C)CCCC3.C24=O.N23 |
CCOc1ccccc1NC(=O)c1c(C)noc1C | 1774825 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccccc15.c16c(C)noc1C.C26=O.CC3.O34.N25 |
c1cncc(COc2cccc(NC3CCCOC3)c2)c1 | 1482887 | [C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][=Branch1][=C][Ring1][=N][=C][Ring2][Ring1][Branch1] | c15cccc6c1.c1cncc8c1.C17CCCOC1.C48.O45.N67 |
CCC1CCC(NC(=O)NCc2ccnn2C)CC1 | 1227083 | [C][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][P] | C18CCC6CC1.c17ccnn1C.C34=O.CC8.N36.N45.C57 |
Cc1nc(C(=O)c2ccccc2F)n2ccccc12 | 1096972 | [C][C][N][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][C][=Ring2][Ring1][C][Ring1][=Branch1] | Cc1nc3n2ccccc12.c14ccccc1F.C34=O |
Cc1cnc(C(=O)Oc2cc(Cl)cc(Cl)c2)cn1 | 962373 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][P] | c14cc(Cl)cc(Cl)c1.Cc1cnc5cn1.C35=O.O34 |
CC(=O)c1c[nH]c(=O)n(-c2cccc(Cl)c2)c1=O | 67769 | [C][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c13c[nH]c(=O)n4c1=O.c14cccc(Cl)c1.CC3=O |
CCN(C(=O)c1ccc(C#CCCO)cc1)C1CC1 | 491662 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O][C][C][C][Ring1][Ring1] | c15ccc(C#CCCO)cc1.N234.C25=O.C14CC1.CC3 |
COCc1cc(C(=O)NC(C)(C)c2nccs2)ccc1F | 1183206 | [C][O][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][P][F] | c18cc6ccc1F.c17nccs1.C57(C)C.C36=O.CO4.C48.N35 |
Cc1cc(C)c(CNC(=O)NCc2ccoc2)c(C)c1 | 700148 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c7c(C)c1.c18ccoc1.C34=O.C57.N35.N46.C68 |
O=S(=O)(c1ccc(F)c(F)c1)N1CCN(C2CC2)CC1 | 686506 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2] | O=S3(=O)c1ccc(F)c(F)c1.N13CCN4CC1.C14CC1 |
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