SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCc1ccsc1)C1CCCN1C(=O)OCC(F)(F)F | 925288 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F] | C17CCCN14.c18ccsc1.C5C(F)(F)F.O=C37.C24=O.N36.C68.O25 |
CNC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)s2)c1 | 615534 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S] | c17ccc(Cl)c5c1.c16ccc(C)s1.C37=O.C46=O.CN3.N45 |
Cc1cc2c(cc1-c1cn3cccc(N)c3n1)OCCO2 | 1119183 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][C][=C][C][=C][Branch1][C][N][C][Ring1][#Branch1][=N][Ring1][#Branch2][O][C][C][O][Ring2][Ring1][C] | Cc1cc2c(cc14)OCCO2.c14cn2cccc(N)c2n1 |
COc1cc(C#N)ccc1OC(C)C(=O)NC(C)c1ccccc1 | 193195 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(C#N)ccc15.c17ccccc1.C3(C)C2=O.C67C.CO4.O35.N26 |
Cc1cc(C)n(-c2ccc(C(C)NC(=O)Cn3ccnc3)cc2)n1 | 1726707 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n8n1.c18ccc7cc1.n16ccnc1.C4(=O)C6.C57C.N45 |
CCNC(=O)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1 | 1535508 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c18cc(Cl)c2c(c1)OCCO2.N15CCN7CC1.C45=O.CC6.N46.C78 |
O=C(Nc1ccc2c(c1)C(=O)CCC2)c1cnc(C2CCCO2)s1 | 1349771 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c14ccc2c(c1)C(=O)CCC2.c15cnc6s1.C16CCCO1.O=C35.N34 |
N#CC1(C(=O)Nc2ccccc2Br)CCCC1 | 339666 | [N][#C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][C][Ring1][#C] | N#CC15CCCC1.c14ccccc1Br.C35=O.N34 |
CC(=O)Nc1cc(NCc2csc(C(C)(C)C)n2)ccc1F | 1584473 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][=C][C][=C][Ring1][P][F] | c15cc6ccc1F.c17csc8n1.C8(C)(C)C.CC3=O.N35.N46.C47 |
C#CCOc1ccc(C(=O)N=c2[nH]nc3cc(C)ccn23)cc1 | 1729764 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | C6(=O)N=c1[nH]nc2cc(C)ccn12.c15ccc6cc1.C#CC4.O45 |
Cc1ccc(S(=O)(=O)N(C)C)cc1NS(C)(=O)=O | 146678 | [C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc(S2(=O)=O)cc14.S3(C)(=O)=O.N2(C)C.N34 |
COc1cc(OC)c(NC(=O)c2occc2C)cc1F | 1301371 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][P][F] | c14cc5c6cc1F.c17occc1C.C37=O.CO4.O5C.N36 |
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(N)=O | 90081 | [C][C][=C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][N][=C][Ring1][=N][N][Ring1][P][C][C][Branch1][C][N][=O] | Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n14.C4C(N)=O |
COc1ccc(-n2cc(CNC(=O)c3ccoc3)nn2)cc1 | 1301811 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc9cc1.n19cc8nn1.c17ccoc1.C47=O.CO5.C68.N46 |
CCN(C(=O)c1cc(F)ccc1N)C(C)COC | 494751 | [C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][O][C] | c16cc(F)ccc1N.C5(C)C3.N245.C26=O.CC4.O3C |
O=C(CCCNC(=O)c1cc2sccn2c1)NC1CCCCC1 | 1170568 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c17cc2sccn2c1.O=C3CCC5.C16CCCCC1.C47=O.N45.N36 |
CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccccc2)c1 | 268077 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17ccc(Cl)c8c1.c16ccccc1.CCC3=O.C4(=O)C5.N37.N48.O56 |
CC(C)CC1COCCN1C(=O)c1ccccc1C(F)(F)F | 968702 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C14COCCN12.c13ccccc15.CC(C)C4.C5(F)(F)F.C23=O |
Cc1cc(CNC(=O)c2cc(-c3ccncc3)c3cnccc3n2)on1 | 300351 | [C][C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=C][C][Ring1][=Branch1][=N][Ring1][S][O][N][=Ring2][Ring1][=Branch2] | c16cc8c2cnccc2n1.Cc1cc7on1.c18ccncc1.C46=O.C57.N45 |
COC(=O)Cc1ccc2c(cnn2-c2ccccc2)c1OC | 50107 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][O][C] | c15ccc2c(cnn26)c14.c16ccccc1.C3(=O)C5.CO3.O4C |
Cc1nc(-c2cccc(NCc3ccc(C)s3)c2)n[nH]1 | 494076 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring1] | c17cccc5c1.Cc1nc7n[nH]1.c16ccc(C)s1.N45.C46 |
CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1 | 330292 | [C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][C][C][C][=Ring1][#Branch2][S][Ring1][=N][C][C][Ring2][Ring1][Branch1] | c15cc2c6nn(C)c2s1.CN1CCN4CC1.C6(F)(F)F.C45=O |
Cc1ccncc1NC(=O)NCC(C)Oc1ccccc1F | 1321474 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccncc17.c15ccccc1F.C6C4C.C23=O.N27.N36.O45 |
CCOC(=O)CSc1nc2ccc(C)cc2n2nnnc12 | 1874173 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][=C][Ring1][Branch1] | c16nc2ccc(C)cc2n2nnnc12.C3(=O)C5.CC4.O34.S56 |
c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1 | 35806 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n16nnc2c5ncnc21.c1ccc6cc1.N15CCOCC1 |
Cn1cc(C(=O)NC2(c3ccccc3)CCC2)cn1 | 439640 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | Cn1cc6cn1.c17ccccc1.C157CCC1.C46=O.N45 |
CCCn1c(-c2ccccc2OCC)ccc(CC#N)c1=O | 1250099 | [C][C][C][N][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][C][=O] | n15c7ccc6c1=O.c17ccccc14.CCC5.C6C#N.O34.C3C |
CCOC(=O)C1CCCN(C(=O)c2cc3ccc(C)cc3[nH]2)C1 | 517650 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][C] | c17cc2ccc(C)cc2[nH]1.C18CCCN5C1.C48=O.C57=O.CC6.O46 |
CC(C)(C(=O)NC1(c2ccccc2)CC1)c1ccc(N)cc1 | 1723454 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c15ccc(N)cc1.CC5(C)C3=O.c16ccccc1.C146CC1.N34 |
CC(C)COCCC(=O)Nc1cc(Cl)ccc1C(N)=O | 1098449 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15cc(Cl)ccc16.C4CC2=O.CC(C)C3.C6(N)=O.O34.N25 |
Cc1[nH]c2ccccc2c1C(=O)N1CCC(CN2CCOCC2)CC1 | 653083 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1[nH]c2ccccc2c15.N13CCC6CC1.N14CCOCC1.C35=O.C46 |
COCCC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1 | 1859624 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][#C] | c16cccc(Cl)c1Cl.N13CCN5CC1.C4CC3=O.CO4.C56 |
Cn1ccnc1C(NC(=O)N1CCC(O)CC1)c1ccc(F)cc1 | 884208 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N13CCC(O)CC1.c16ccc(F)cc1.Cn1ccnc15.C456.C23=O.N24 |
CC(C)(C)c1ncc(C(=O)Nc2ccccn2)c(N)n1 | 1140186 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S] | c16ncc5c(N)n1.c14ccccn1.CC6(C)C.C35=O.N34 |
COc1ccc(CNC(=O)c2cc(C)nc(N)n2)cc1 | 798995 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16cc(C)nc(N)n1.c14ccc7cc1.C36=O.CO4.C57.N35 |
Cc1nc(CNC(=O)Cc2ccc[nH]2)oc1-c1ccc(Cl)cc1 | 1377604 | [C][C][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][O][C][=Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc5oc17.c17ccc(Cl)cc1.c16ccc[nH]1.C3(=O)C6.C45.N34 |
CC(=O)N1CC2CC2(NC(=O)c2ccc(F)cc2)C1 | 1517205 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | N13CC2CC25C1.c16ccc(F)cc1.CC3=O.C46=O.N45 |
CCC(C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 | 925697 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] | c14ccc2c(C)cc(=O)oc2c1.CCC(C)C3=O.N34 |
COC(=O)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cn1 | 1057547 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][Ring1][P] | c15cc(Cl)cc(Cl)c1.c16ccc7cn1.C36=O.C47=O.CO3.N45 |
CC1(NC(=O)CCC(=O)c2ccccc2)Cc2ccccc2C1 | 1433955 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | CC14Cc2ccccc2C1.C3(=O)CCC5=O.c15ccccc1.N34 |
Cc1nc(NCC2(C(N)=O)CCOCC2)c2c(C)csc2n1 | 1550187 | [C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][S][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1nc4c2c(C)csc2n1.C156CCOCC1.C5(N)=O.N34.C36 |
CCc1nc(CC(=O)NCc2sccc2C)cs1 | 675508 | [C][C][C][=N][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][=C][S][Ring1][S] | c15nc6cs1.c17sccc1C.C6C3=O.CC5.N34.C47 |
Cn1c(C(=O)N2CCOC(C)(C(N)=O)C2)cc2cc(F)ccc21 | 1028914 | [C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1c5cc2cc(F)ccc21.N13CCOC4(C)C1.C35=O.C4(N)=O |
CC(=O)c1ccccc1NC(=O)COC(=O)c1cc2c(s1)CCC2 | 112085 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c17cc2c(s1)CCC2.c18ccccc16.C4(=O)C5.CC8=O.C37=O.N46.O35 |
O=C(Cn1nnnc1-c1ccccc1)c1ccc(Br)cc1 | 1603701 | [O][=C][Branch1][P][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c12ccc(Br)cc1.n13nnnc14.c14ccccc1.O=C2C3 |
O=C(NCC(O)c1ccc2ccccc2c1)c1ccc(Cl)cn1 | 1137937 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c16ccc2ccccc2c1.c15ccc(Cl)cn1.C4C6O.O=C35.N34 |
Cn1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1=O | 1591237 | [C][N][N][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1nc5ccc1=O.c14ccc(Cl)c6c1.C6(F)(F)F.C35=O.N34 |
CCOCCOc1ccc(-c2nc(N)nc(C)c2C(=O)NC)cc1 | 1684355 | [C][C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][Ring2][Ring1][C] | c19nc(N)nc(C)c18.c17ccc9cc1.C5C6.C38=O.CC4.O45.O67.N3C |
Cc1noc(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)n1 | 1665347 | [C][C][=N][O][C][Branch2][Ring1][#C][C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N14CCN(S(=O)(=O)N2CCN(C)CC2)CC1.Cc1noc5n1.C45 |
Cc1ccc(C(N)=O)cc1NC(=O)CC1C=CCC1 | 700432 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1] | Cc1ccc4cc13.C15C=CCC1.C2(=O)C5.C4(N)=O.N23 |
COc1ccc2nc(C(C)N3CC(C)OC(C)C3)[nH]c2c1 | 1065976 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2nc6[nH]c2c1.N15CC(C)OC(C)C1.C56C.CO4 |
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(O)CC1 | 1809221 | [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][Branch1][C][O][C][C][Ring1][#Branch1] | c14ccc5cc1.N12CCC(O)CC1.CC3C2=O.C5(C)(C)C.O34 |
C=CCNC(=O)C1CNc2cccc(Cl)c2O1 | 980341 | [C][=C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][O] | C15CNc2cccc(Cl)c2O1.C=CC4.C35=O.N34 |
O=C(Nc1cccc(Cl)c1)N1CCN(c2ncccn2)CC1 | 1765043 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c16cccc(Cl)c1.N14CCN5CC1.c15ncccn1.O=C34.N36 |
Cc1nc2c(C(=O)N3CCCC(c4ccn[nH]4)C3)cccc2[nH]1 | 915479 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][=Branch1] | Cc1nc2c6cccc2[nH]1.N15CCCC7C1.c17ccn[nH]1.C56=O |
Cc1noc(C)c1CC(=O)Nc1cc(N2CCC(C)CC2)ncn1 | 1082030 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=N][Ring1][=N] | Cc1noc(C)c16.c14cc5ncn1.N15CCC(C)CC1.C6C3=O.N34 |
CCOC(=O)N1CCC(NC(=O)Cn2c(C)c(C)sc2=O)CC1 | 753992 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C] | n18c(C)c(C)sc1=O.N14CCC7CC1.C5(=O)C8.C34=O.CC6.O36.N57 |
CCCCc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1 | 84784 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16cnc2n(c1=O)CCS2.c17ccc5cc1.CCCC7.C46=O.N45 |
CC1CC(NC(=O)N2CCN(C(=O)C3CCC3)CC2)c2ccccc21 | 1159545 | [C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | CC1CC(N4)c2ccccc21.N15CCN6CC1.C17CCC1.C45=O.C67=O |
COc1cc(CCC(=O)N2CC(C)CC(C)C2)cc(OC)c1OC | 605296 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc7cc5c16.N13CC(C)CC(C)C1.C7CC3=O.CO4.O5C.O6C |
CN1CC2CCC(CC1=O)N2C(=O)c1ccc2c(c1)N(C)C(=O)CO2 | 910913 | [C][N][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][Branch2][=O][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][O][Ring1][=Branch2] | c14ccc2c(c1)N(C)C(=O)CO2.CN1CC2CCC(CC1=O)N23.C34=O |
CCc1c(C)nc(SCC(=O)NCc2ccco2)[nH]c1=O | 105188 | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring2][Ring1][C][=O] | c17c(C)nc8[nH]c1=O.c16ccco1.C5C3=O.CC7.S58.N34.C46 |
Cc1nn(C(C)C)c(C)c1NC(=O)C1CC1c1ccco1 | 1270690 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | Cc1nn5c(C)c13.c16ccco1.C14CC16.C5(C)C.C24=O.N23 |
CCS(=O)(=O)c1cccc(NC(=O)N(C)CCC(C)O)c1 | 1285131 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][O][=C][Ring1][S] | CCS(=O)(=O)c1cccc5c1.C4CC(C)O.C23=O.N34C.N25 |
CCCCC(=O)Nc1cc(NC(=O)C(C)C)ccc1OC | 340684 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][O][C] | c15cc6ccc14.CCCCC2=O.C3(=O)C(C)C.N25.N36.O4C |
Cc1nnsc1C(=O)N(C)Cc1cccc2cnccc12 | 1151259 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cnccc12.Cc1nnsc15.C35=O.N34C.C46 |
COc1nn(C)c(C)c1NC(=O)NCC1CCc2ccccc2O1 | 1472205 | [C][O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C18CCc2ccccc2O1.c15nn(C)c(C)c17.C34=O.CO5.N37.N46.C68 |
Cc1ccc(-c2ccc(NC(=O)N(C)C3COCC3O)cc2)cc1 | 1567437 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][Ring1][Branch1][O][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18ccc6cc1.C17COCC1O.C45=O.N57C.N46 |
COc1cccc(C(=O)N2CCOC(c3ccccc3C)C2)c1F | 1398149 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][F] | c15cccc6c1F.N14CCOC7C1.c17ccccc1C.C46=O.CO5 |
CCCN(CC(=O)OCC)C(=O)c1cnc(C)cn1 | 500416 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | c17cnc(C)cn1.C6C2=O.CCC5.N356.C37=O.O24.C4C |
CC(C)COC(=O)C(NC(=O)c1ccccc1F)C(C)C | 795609 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccccc1F.CC(C)C4.C36=O.O24.N35 |
CC(C)(C#N)C(=O)NCC(=O)Nc1ccc(Cl)cc1 | 662731 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC(C)(C#N)C2=O.c15ccc(Cl)cc1.C4C3=O.N24.N35 |
Cc1ccc(N2CCCC(c3nncn3C)C2)nn1 | 1698792 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][C] | Cc1ccc4nn1.N14CCCC5C1.c15nncn1C |
O=C(NCCc1cccs1)c1ccc2cnsc2c1 | 1173225 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=N][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cnsc2c1.c16cccs1.O=C35.C4C6.N34 |
Cn1cnc(CNC(=O)NCc2cn(-c3ccccc3)nn2)n1 | 1409189 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][Ring2][Ring1][=Branch1] | Cn1cnc8n1.c19cn%10nn1.c1%10ccccc1.C45=O.C68.N46.N57.C79 |
O=C(c1ccccc1NCc1nc(C2CC2)no1)N1CCCC1CO | 948061 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c16ccccc15.c18nc9no1.N13CCCC17.O=C36.C19CC1.N45.C48.C7O |
CCOc1cc(S(=O)(=O)NCC(C)O)ccc1F | 746988 | [C][C][O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][=C][C][=C][Ring1][=C][F] | c13cc(S5(=O)=O)ccc1F.C4C(C)O.CC2.O23.N45 |
Cc1sc2cc(C(=O)NC3CC3)[nH]c2c1CN1CCOCC1 | 1085837 | [C][C][S][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][NH1][C][=Ring1][O][C][=Ring1][=C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1sc2cc7[nH]c2c18.N15CCOCC1.C47=O.C16CC1.N46.C58 |
CCOC(=O)c1c(NC(=O)c2csnn2)sc(C(C)=O)c1C | 219010 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][C] | c19c6sc8c1C.c17csnn1.C39=O.C47=O.C8(C)=O.CC5.O35.N46 |
CCN1CCN(C(=O)c2c(Br)cnn2CC)CC1 | 751967 | [C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][S] | N14CCN3CC1.c15c(Br)cnn16.C35=O.CC4.C6C |
CC(=O)N1CCN(C(C)C(=O)NC(C)c2ccc(Cl)cc2)CC1 | 1053972 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | N13CCN5CC1.c17ccc(Cl)cc1.C5(C)C4=O.CC3=O.C67C.N46 |
COc1ccccc1OCC#CCNC(=O)c1c(C)noc1C | 1399528 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccccc15.c17c(C)noc1C.C3C#CC6.C27=O.CO4.O35.N26 |
COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F | 1766972 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][Branch1][F] | c17nc2nc(C)cc(C)n2n1.c16ccc8cc1F.C47=O.CO6.C58.O45 |
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)NC2CC2)c1 | 278362 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | S5(=O)(=O)c1cccc7c1.CC4C.N45C.C37=O.C16CC1.N36 |
CS(=O)(=O)c1ccc(CNC(=O)NCc2cc[nH]n2)cc1 | 1332341 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][P] | CS(=O)(=O)c1ccc8cc1.c17cc[nH]n1.C34=O.C58.N35.N46.C67 |
COc1ccc(NC(=O)CCNC(=O)c2cccc(OC)c2)cc1 | 335348 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c19cccc6c1.C3(=O)CC7.C49=O.CO5.N38.N47.O6C |
CCCNC(=O)Cc1cc(-c2ccc(OC)cc2)on1 | 242938 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][N][=Ring1][=N] | c17ccc4cc1.c16cc7on1.C3(=O)C6.CCC5.N35.O4C |
N#Cc1cccc(C(=O)N2CCCC2c2noc(C3CC3)n2)c1 | 1273272 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | N#Cc1cccc5c1.N14CCCC16.c16noc7n1.C45=O.C17CC1 |
CSc1cc(C(=O)N(Cc2ccco2)Cc2cccs2)ccn1 | 1002131 | [C][S][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=N][Ring2][Ring1][Branch1] | c19cc6ccn1.c17ccco1.c18cccs1.C36=O.N345.CS9.C47.C58 |
O=C(NCc1ccco1)NC1CC(=O)N(c2ccccc2)C1 | 89957 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C16CC(=O)N8C1.c18ccccc1.c17ccco1.O=C34.N35.C57.N46 |
CCNC(=O)CN(CC)C(=O)c1cc(Cl)ccc1Cl | 647856 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c17cc(Cl)ccc1Cl.C2(=O)C5.N356.C37=O.CC4.N24.C6C |
COc1cc(C(=O)Nc2c(C)nn(C)c2C)ccc1C | 786071 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][C][=C][Ring1][P][C] | c14cc6ccc1C.c15c(C)nn(C)c1C.C36=O.CO4.N35 |
Cc1nccc(C2CCN(C(=O)C3CCC3)CC2)n1 | 1698570 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=N][Ring2][Ring1][C] | Cc1nccc6n1.C16CCN4CC1.C15CCC1.C45=O |
Cc1cccc(OCC2CCCN(C(=O)c3cncnc3)C2)c1 | 1027756 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.C18CCCN4C1.c17cncnc1.C47=O.O56.C58 |
O=C1CCC2(CCN(c3ncc(F)cn3)CC2)N1Cc1ccncc1 | 1515225 | [O][=C][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][=N][N][Ring1][P][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C1CCC2(CCN4CC2)N15.c14ncc(F)cn1.c16ccncc1.C56 |
O=C(CNC(=O)c1ccc2[nH]ccc2n1)Nc1cccc(Cl)c1 | 1168739 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=N][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17ccc2[nH]ccc2n1.c16cccc(Cl)c1.O=C3C5.C47=O.N45.N36 |
CCN(CC)C(=O)CN(C)C(=O)c1cc(NC(C)=O)ccc1F | 736552 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c19cc8ccc1F.C2(=O)C7.N256.N37C.C39=O.C4(C)=O.CC5.C6C.N48 |
COc1cc(C)sc1C(=O)NCCc1c(F)cccc1F | 963333 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c16c(F)cccc1F.c13cc(C)sc15.C25=O.C4C6.CO3.N24 |
COc1ccc2c(c1)OCC(CNC(=O)CCc1cccnc1)C2 | 1741017 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c14ccc2c(c1)OCC6C2.c17cccnc1.C3(=O)CC7.CO4.C56.N35 |
c1cncc(Oc2ncnc3c2CCN(Cc2ccco2)CC3)c1 | 1496824 | [C][=C][N][=C][C][Branch2][Ring1][O][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch2] | c14ncnc2c1CCN6CC2.c1cncc5c1.c17ccco1.O45.C67 |
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