SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(O)CN(C(=O)c1ccc(F)c(F)c1F)C(C)(C)CO | 559013 | [C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Branch1][C][C][Branch1][C][C][C][O] | c15ccc(F)c(F)c1F.C4(C)(C)CO.CC(O)C3.N234.C25=O |
C#CCOC(=O)CCC(=O)NC1CCCCCC1 | 116457 | [C][#C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | C2(=O)CCC3=O.C15CCCCCC1.C#CC4.O24.N35 |
Cc1occc1C(=O)NCC(=O)NCC1CCC1 | 678133 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2] | Cc1occc16.C4C3=O.C17CCC1.C26=O.N24.N35.C57 |
CCNC(=O)C(C)NC(=O)c1ccccc1Cl | 446018 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C2(=O)C5C.C36=O.CC4.N24.N35 |
O=C(COc1ccc(Cl)cc1Cl)NCCn1ncccc1=O | 218150 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c14ccc(Cl)cc1Cl.n16ncccc1=O.O=C2C3.C5C6.O34.N25 |
O=C(Cc1ccc(F)c(F)c1)NCc1cccnc1 | 1292372 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(F)c(F)c1.c15cccnc1.O=C2C4.N23.C35 |
CN(c1ccccc1)S(=O)(=O)c1ccc(F)c(F)c1F | 186732 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | S2(=O)(=O)c1ccc(F)c(F)c1F.c13ccccc1.CN23 |
CC(C)(C)C(O)CCNC(=O)c1cc(C2CC2)on1 | 1082258 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | CC(C)(C)C(O)CC4.c15cc6on1.C35=O.C16CC1.N34 |
CC(C(=O)NC1CCCC1)N1CCN(C(=O)c2ccco2)CC1 | 928254 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N15CCN4CC1.CC5C3=O.C16CCCC1.c17ccco1.C47=O.N36 |
Cc1nn(C)c2ncc(NC(=O)C(C)OCC(F)(F)F)cc12 | 1631164 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2ncc6cc12.C3(=O)C4C.C5C(F)(F)F.N36.O45 |
COCCC(=O)N1CCCC2(CCN(CCOC)C2=O)C1 | 1495393 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][C][N][Branch1][Branch1][C][C][O][C][C][Ring1][=Branch2][=O][C][Ring1][#C] | N13CCCC2(CCN6C2=O)C1.C4CC3=O.C6C5.CO4.O5C |
CC1COC2(CCN(C(=O)c3cc(F)cc4[nH]cnc34)CC2)O1 | 1019816 | [C][C][C][O][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch1] | CC1COC2(CCN5CC2)O1.c16cc(F)cc2[nH]cnc12.C56=O |
CCC(CO)N(Cc1ccco1)C(=O)Cn1cc(C)c(=O)[nH]c1=O | 1843760 | [C][C][C][Branch1][Ring1][C][O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | n15cc(C)c(=O)[nH]c1=O.CCC3CO.c16ccco1.C2(=O)C5.N234.C46 |
O=C1CCCc2c(OCc3nc(C4CC4)no3)cccc21 | 1210673 | [O][=C][C][C][C][C][=C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | O=C1CCCc2c6cccc21.c17nc8no1.C18CC1.O56.C57 |
COc1ccc2nc(C(=O)NCCCN3CCOCC3)cn2n1 | 1573585 | [C][O][C][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][N][Ring1][P][N][=Ring2][Ring1][Branch1] | c15ccc2nc8cn2n1.N17CCOCC1.C6CC7.C48=O.CO5.N46 |
Cc1nc(CNC(=O)c2cccc(Br)c2)no1 | 130932 | [C][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][S] | c15cccc(Br)c1.Cc1nc6no1.C35=O.C46.N34 |
CCn1c(-c2cc(NC(=O)c3ccco3)[nH]n2)cc2ccccc21 | 1088656 | [C][C][N][C][Branch2][Ring1][=Branch1][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][NH1][N][=Ring1][=N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n17c8cc2ccccc21.c18cc5[nH]n1.c16ccco1.C46=O.CC7.N45 |
CCn1nc(C)c2c(C(=O)Nc3nc(C)cc(C)n3)cc(C)nc21 | 433902 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | n17nc(C)c2c6cc(C)nc21.c15nc(C)cc(C)n1.C46=O.CC7.N45 |
Cc1cc(C)n(C2CCN(c3ccc(F)cn3)C2)n1 | 1504321 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c14ccc(F)cn1.C15CCN4C1 |
CSc1ccc(C)c(C(=O)NC2c3ccccc3CC2O)c1 | 1559285 | [C][S][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][=C][Ring2][Ring1][Ring2] | N4C1c2ccccc2CC1O.c16ccc(C)c5c1.C45=O.CS6 |
CC(=O)C(C)CSc1nnc(-c2ccc(Cl)cc2)n1C | 1312027 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c14nnc5n1C.c15ccc(Cl)cc1.CC(=O)C(C)C3.S34 |
COc1ccc(-c2nnc(SC3CCOC3=O)n2C)cc1 | 122204 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=N][N][=C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c17nnc5n1C.C16CCOC1=O.CO4.S56 |
NC(=O)C(NC(=O)C1CCCCC1)c1ccccc1 | 220531 | [N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCC1.c15ccccc1.NC(=O)C35.C24=O.N23 |
CCn1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cn1 | 1073978 | [C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | N14CCN6CC1.n18cc7cn1.N15CCCCC1.C6C5=O.C47=O.CC8 |
O=C(NCc1nccs1)c1cccn(Cc2ccccc2)c1=O | 1857817 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15cccn6c1=O.c18ccccc1.c17nccs1.O=C35.N34.C47.C68 |
Cc1cc(CN(C)C(=O)Cc2n[nH]c3ccccc23)no1 | 720441 | [C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | c17n[nH]c2ccccc12.Cc1cc6no1.C4(=O)C7.N45C.C56 |
O=C(NC1CC1)c1ccccc1NCc1nnc(-c2ccccc2)o1 | 1535229 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c17ccccc15.c18nnc9o1.c19ccccc1.O=C37.C16CC1.N36.N45.C48 |
Cn1ncc2c(SCCC(=O)Nc3ccccc3F)ncnc21 | 215130 | [C][N][N][=C][C][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c7ncnc21.c16ccccc1F.C5CC4=O.S57.N46 |
CCNC(=O)N1CCC(NC(=O)NCCCc2cccc(F)c2)C1 | 1276302 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | c1%10cccc(F)c1.N14CCC9C1.C8CC%10.C34=O.C56=O.CC7.N37.N59.N68 |
COC(=O)c1cccc(C(=O)NCc2cccs2)n1 | 1811692 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#C] | c16cccc7n1.c18cccs1.C36=O.C47=O.CO3.N45.C58 |
O=C(NCc1ccccc1Cn1cncn1)C1CC=CCC1 | 1810531 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] | c16ccccc17.C14CC=CCC1.n15cncn1.O=C24.N23.C36.C57 |
CN(C(=O)CSc1nncs1)C1(C#N)CCCCC1 | 106892 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C13(C#N)CCCCC1.c15nncs1.C2(=O)C4.CN23.S45 |
Cc1cc(CNc2cccc(OC(F)(F)F)c2)no1 | 1207806 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][O][Ring2][Ring1][C] | c15cccc3c1.Cc1cc6no1.O3C(F)(F)F.C46.N45 |
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1ccc(OC(F)(F)F)cc1 | 480932 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Cc1[nH]c(=O)[nH]c(=O)c15.c14ccc3cc1.O3C(F)(F)F.C5C2=O.N24 |
COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC | 4172 | [C][O][C][=C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P][O][C] | c15ccc2cc7sc(=O)c2c16.C37=O.C4(C)C.CO5.O34.O6C |
CN(CC(=O)NC1CC1)C(=O)CSc1ccccc1F | 651181 | [C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C4C2=O.C3(=O)C5.CN34.C16CC1.N26.S57 |
C#CCN1CCN(C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 | 1367374 | [C][#C][C][N][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | C128CC3CC(CC(C3)C1)C2.N16CCN7CC1.C7(C)C5=O.C#CC6.N58 |
CC(C)n1cnnc1SCc1ccc(S(=O)(=O)N(C)C)o1 | 565230 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][O] | c15ccc(S3(=O)=O)o1.n14cnnc16.CC4C.N3(C)C.S26.C25 |
CCc1ccc(C(=O)NCc2nncn2CC)s1 | 477798 | [C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][S][Ring1][S] | c17ccc5s1.c18nncn16.C35=O.CC7.N34.C48.C6C |
CN(Cc1ccccc1-c1ccccc1)C(=O)CCn1cncn1 | 1003139 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccccc16.c16ccccc1.C2(=O)CC4.n14cncn1.CN23.C35 |
CN1CCOc2ccc(NS(C)(=O)=O)cc2C1=O | 199889 | [C][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][S][=O] | CN1CCOc2ccc4cc2C1=O.S3(C)(=O)=O.N34 |
COCCNC(=O)NC1CCc2cc(F)ccc21 | 663193 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(F)ccc21.C5C6.C34=O.CO5.N36 |
CC(NC(=O)Nc1cnn(CC(F)F)c1)c1ccccc1Cl | 1177684 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.c15cnn6c1.C6C(F)F.CC47.C23=O.N24.N35 |
COc1cccc(OCC(=O)NC(C)C2CCCO2)c1 | 672531 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | c15cccc6c1.C18CCCO1.C4C3=O.C78C.CO5.O46.N37 |
COc1ccc(NC(=O)C(C)C)cc1OCc1cn2ccccc2n1 | 643716 | [C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c18cn2ccccc2n1.c15ccc7cc16.C3(=O)C(C)C.CO5.N37.O46.C48 |
Cn1nc(C(=O)Nc2ccccc2)c(Cl)c1C(F)(F)F | 451083 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] | Cn1nc5c(Cl)c16.c14ccccc1.C6(F)(F)F.C35=O.N34 |
CC(OC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)cc1 | 124855 | [C][C][Branch1][#C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccccc1.CC4C3=O.C2(=O)C6.O24.N35 |
COc1cccc(Nc2nc(C)cc(C)c2C(N)=O)c1 | 23575 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c14nc(C)cc(C)c16.c13cccc5c1.C6(N)=O.CO3.N45 |
O=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1 | 1616769 | [O][=C][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14c[nH]c2ccc(Br)cc12.N13CCOCC1.O=C34 |
NC(=O)c1nccnc1C(=O)NCC1(c2ccccc2F)CC1 | 1237887 | [N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2] | c15nccnc16.c18ccccc1F.C178CC1.NC5=O.C36=O.N34.C47 |
O=C(c1ccc2[nH]ccc2c1)N1CC2CC(C1)c1cccc(=O)n1C2 | 1501755 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N] | N13CC2CC(C1)c1cccc(=O)n1C2.c14ccc2[nH]ccc2c1.O=C34 |
CCCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C | 215187 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][C] | c15nnn6c1C.c16cccc(Cl)c1.CCCC4.C35=O.N34 |
Cc1noc(C)c1CNS(=O)(=O)c1ccc(F)cc1F | 823900 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1ccc(F)cc1F.Cc1noc(C)c14.C24.N23 |
CNC(=O)c1c(Br)ccc(F)c1F | 1096657 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F] | c13c(Br)ccc(F)c1F.C23=O.CN2 |
COC(=O)NCC(=O)N(Cc1ccccc1)Cc1ccco1 | 751811 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c19ccccc1.c18ccco1.C5C4=O.C23=O.N467.CO2.N35.C69.C78 |
COc1ccc(C2NC(=O)NC(C)=C2C(N)=O)c2ccccc12 | 12568 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c13ccc4c2ccccc12.C14NC(=O)NC(C)=C1C(N)=O.CO3 |
Cc1cc(C)cc(OCC(O)Cn2nc(C)cc2C)c1 | 138914 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1cc4cc(C)c1.n15nc(C)cc1C.C3C(O)C5.O34 |
CCOc1ccccc1C(=O)Nc1c(C(=O)N(C)C)nn(C)c1C | 1013468 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][Branch1][C][C][C][=Ring1][O][C] | c16c7nn(C)c1C.c15ccccc18.C28=O.C37=O.N3(C)C.CC4.O45.N26 |
COc1ccc(C)cc1NC(=O)CCCNC(=O)c1ccco1 | 243853 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(C)cc16.C2(=O)CCC5.c17ccco1.C37=O.CO4.N26.N35 |
NC(=O)COC(=O)c1csc(-c2ccccc2)n1 | 151387 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15csc6n1.c16ccccc1.NC(=O)C4.C35=O.O34 |
Cc1cc2c(cc1C)C(=O)NCC(C(=O)NCc1cccc(F)c1)O2 | 225491 | [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] | Cc1cc2c(cc1C)C(=O)NCC5O2.c16cccc(F)c1.C35=O.N34.C46 |
CCCC(=O)Nc1ccc(OC)nc1N1CCN(C(C)=O)CC1 | 935343 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] | c16ccc4nc15.N15CCN3CC1.CCCC2=O.C3(C)=O.N26.O4C |
CCOc1ccc(S(=O)(=O)NCC2(c3ccccc3)CC2)cc1 | 218699 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S7(=O)=O)cc1.c19ccccc1.C189CC1.CC4.O45.N67.C68 |
CCC(C)(C)C1CCC(NC(=O)NC2CC2)CC1 | 1469590 | [C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N] | C17CCC5CC1.CCC7(C)C.C34=O.C16CC1.N35.N46 |
Cc1cc(CNC(=O)COc2cccc(C(F)(F)F)c2)c(C)o1 | 1072722 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc7c(C)o1.c15cccc8c1.C3(=O)C4.C8(F)(F)F.C67.N36.O45 |
CC(C)CN(Cc1cnn(C)c1)C(=O)C1COc2ccccc2C1 | 1471690 | [C][C][Branch1][C][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.c17cnn(C)c1.CC(C)C4.N345.C36=O.C57 |
COc1ccc(-c2csc(CNC(=O)c3cccc(C)c3)n2)cc1 | 1015127 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c17cccc(C)c1.c19csc8n1.C47=O.CO5.C68.N46 |
Cc1cccc(C(=O)Nc2cccnc2Oc2ccccc2)n1 | 476922 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cccc7n1.c16cccnc14.c15ccccc1.C37=O.N36.O45 |
COc1cccc(CNC(=O)CN2CCN(c3ccccc3)C2=O)c1 | 685269 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.N17CCN9C1=O.c19ccccc1.C4(=O)C7.CO5.C68.N46 |
CCCCN(CCO)C(=O)Nc1cc(C)ccc1OC | 891053 | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(C)ccc14.CCCC5.N256.C6CO.C23=O.N37.O4C |
Cc1ccc(-n2[nH]c(C)c(C(=O)Cc3ccc(F)cc3)c2=O)cc1 | 140591 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][NH1][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | n16[nH]c(C)c4c1=O.Cc1ccc6cc1.c15ccc(F)cc1.C4(=O)C5 |
COc1cccc2c1OCC(NS(=O)(=O)N1CCCCC1)C2 | 1154775 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][S] | c13cccc2c1OCC4C2.N4S(=O)(=O)N1CCCCC1.CO3 |
CCc1noc(C)c1C(=O)Nc1ncc(C)s1 | 22952 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c15noc(C)c14.c13ncc(C)s1.C24=O.CC5.N23 |
COC(=O)C1CCN(C(=O)C(N)c2ccccc2)CC1 | 815820 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C15CCN4CC1.c16ccccc1.C4(=O)C6N.C35=O.CO3 |
CCOc1ncccc1C(=O)NC(C)Cn1ccnc1 | 881257 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | c14ncccc16.n17ccnc1.C5(C)C7.C26=O.CC3.O34.N25 |
O=C(c1ccccc1O)N1CCN(c2ccc(O)cc2)CC1 | 1648140 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15ccccc1O.N13CCN4CC1.c14ccc(O)cc1.O=C35 |
O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccncc1 | 395677 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc(F)cc1.c14cnn6c1.c15ccncc1.O=C35.N34.C67 |
CC(C)NC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1 | 1641093 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | c17csc6n1.c18ccccc1.C3(=O)C7.C4(=O)C8.CC5C.N35.N46 |
O=C(NCCOC(=O)c1ccc(-n2ccnn2)cc1)c1ccccc1 | 1370600 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc9cc1.c17ccccc1.n19ccnn1.O=C47.C6C5.C38=O.N46.O35 |
CCc1nc2c(NC(=O)c3ccc4c(c3)OCO4)cccn2n1 | 875013 | [C][C][C][N][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | c18nc2c6cccn2n1.c17ccc2c(c1)OCO2.C57=O.CC8.N56 |
CCn1nc(-c2cc(C)ccc2F)cc(CO)c1=O | 1143619 | [C][C][N][N][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Branch1][Ring1][C][O][C][Ring1][S][=O] | n13nc5cc4c1=O.c15cc(C)ccc1F.CC3.C4O |
Cc1ccc(N2CCN(C(=O)Cc3cccc(C)c3)CC2=O)cc1 | 1240666 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N16CCN4CC1=O.Cc1ccc6cc1.c15cccc(C)c1.C4(=O)C5 |
Cn1c(C2CC2)nnc1S(=O)(=O)Cc1ccc(C(F)(F)F)cc1 | 639734 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cn1c5nnc1S(=O)(=O)C3.c13ccc4cc1.C4(F)(F)F.C15CC1 |
CC(CNC(=O)c1cc(F)cc2[nH]cnc12)Oc1ccccc1 | 1044639 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cc(F)cc2[nH]cnc12.c15ccccc1.CC4C6.C37=O.N36.O45 |
CCn1ncc(C(=O)NCCc2ccccc2)c1C | 401823 | [C][C][N][N][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C] | n16ncc5c1C.c17ccccc1.C35=O.C4C7.CC6.N34 |
Cn1cnnc1C1CCCN(Cc2ccc(F)cc2Cl)C1 | 875710 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][#C] | c14ccc(F)cc1Cl.C15CCCN3C1.Cn1cnnc15.C34 |
O=C(CC1CCCCC1)NCCNC(=O)c1cccc2nscc12 | 1170896 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1] | c17cccc2nscc12.C18CCCCC1.O=C3C8.C5C6.C47=O.N35.N46 |
CN1CCN(C(=O)CCCC(O)c2ccc(F)c(F)c2)CC1 | 714872 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | C3(=O)CCCC4O.c14ccc(F)c(F)c1.CN1CCN3CC1 |
CCC(C)c1ccc(C(=O)C2CCN(C(C)=O)CC2)cc1 | 709834 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P] | c16ccc5cc1.C14CCN3CC1.CCC6C.C45=O.C3(C)=O |
COc1ccc2c(c1)CCN2C(=O)c1cccc2[nH]ncc12 | 1675439 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c14ccc2c(c1)CCN23.c15cccc2[nH]ncc12.C35=O.CO4 |
CCCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2 | 1770043 | [C][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][=C] | c16sc2c(c17)C(C4=O)CC2.CCCC5=O.C37=O.N56.O3C.O4C |
Cc1cc(Cl)ccc1NC(=O)c1c(C)cc(=O)oc1C | 193480 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C] | c14c(C)cc(=O)oc1C.Cc1cc(Cl)ccc13.C24=O.N23 |
Cc1sc(CCNC(=O)CNC(=O)C2CC2)nc1-c1ccccc1 | 1104473 | [C][C][S][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][C][=Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc8nc19.c19ccccc1.C3(=O)C6.C8C5.C47=O.C17CC1.N35.N46 |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc2ccnn12 | 1172390 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c16cccc2ccnn12.c15ccc7cc1.N14CCCC1.O=C36.C47=O.N35 |
CC(C)n1nnc(C#N)c1-c1ccc2c(c1)OCO2 | 841287 | [C][C][Branch1][C][C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.n13nnc(C#N)c14.CC3C |
CCCCNC(=O)c1cc2c(C)nn(C(C)(C)C)c2nc1N | 1139907 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=C][N] | c15cc2c(C)nn6c2nc1N.CCCC4.C6(C)(C)C.C35=O.N34 |
Cc1nn2c(C#N)c(-c3ccc4c(c3)NC(=O)CO4)nc2s1 | 1678152 | [C][C][=N][N][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c(C#N)c5nc2s1.c15ccc2c(c1)NC(=O)CO2 |
CSc1ccc(CN(C)C(=O)Cc2ccc[nH]2)cc1 | 1374987 | [C][S][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][P] | c17ccc6cc1.c15ccc[nH]1.C3(=O)C5.N34C.CS7.C46 |
Cc1nc(C(=O)N2CCCC2c2ccccc2Cl)cs1 | 679589 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring2][Ring1][Ring1] | c15ccccc1Cl.Cc1nc4cs1.N13CCCC15.C34=O |
O=c1oc(-c2ccc(F)cc2)nn1CC(O)c1ccc(F)c(F)c1 | 1204485 | [O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.O=c1oc5nn13.c15ccc(F)cc1.C3C4O |
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