SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ccccc1OC(=O)C(C)Oc1ccccc1 | 961649 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.c17ccccc1.C2(=O)C4C.CC3.O35.O26.O47 |
CCCCn1nc(C(=O)N2CCCC2Cn2cccn2)ccc1=O | 990157 | [C][C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring2][Ring1][Ring1][=O] | n15nc4ccc1=O.N13CCCC17.n16cccn1.CCCC5.C34=O.C67 |
Cc1nc(C2CC2)nc2sc(C(=O)NC3CCC(O)CC3)c(C)c12 | 588923 | [C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Branch1][C][C][C][Ring2][Ring1][#Branch1][=Ring1][S] | Cc1nc7nc2sc6c(C)c12.C15CCC(O)CC1.C17CC1.C46=O.N45 |
CC(=O)c1c(C)[nH]c(C(=O)NCC2Cc3ccccc3O2)c1C | 586913 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C] | C18Cc2ccccc2O1.c17c(C)[nH]c6c1C.CC7=O.C46=O.N45.C58 |
CC(C)c1csc(NC(=O)c2n[nH]c(N)n2)n1 | 754517 | [C][C][Branch1][C][C][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=N][Ring1][=C] | c16csc4n1.c15n[nH]c(N)n1.CC6C.C35=O.N34 |
CCOc1ccc(NC(=O)CN(C)C(C)=O)cc1F | 665881 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][Ring1][#C][F] | c15ccc7cc1F.C2(=O)C6.N36C.C3(C)=O.CC4.O45.N27 |
Cn1cnc(S(=O)(=O)NCc2ccncc2)c1 | 1482556 | [C][N][C][=N][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][S] | Cn1cnc(S4(=O)=O)c1.c15ccncc1.N34.C35 |
CN(C)C(=O)CCNC(=O)CNc1ccccc1Cl | 853655 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C2(=O)CC4.C3(=O)C5.CN2C.N34.N56 |
CN(CC(=O)NCCCO)S(=O)(=O)c1ccc(Cl)cc1 | 285843 | [C][N][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(Cl)cc1.C3C2=O.C4CCO.CN35.N24 |
Cc1ccc2c(c1)C(NC(=O)Cc1cc(C)on1)CCS2 | 1071892 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][S][Ring1][P] | Cc1ccc2c(c1)C(N3)CCS2.c14cc(C)on1.C3(=O)C4 |
CC(C)(C)NS(=O)(=O)c1ncccc1C(N)=O | 979502 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | S3(=O)(=O)c1ncccc14.CC2(C)C.C4(N)=O.N23 |
CCOCCNC(=O)N1CCC(C(=O)c2ccccc2)CC1 | 610366 | [C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC8CC1.c19ccccc1.C6C7.C34=O.C89=O.CC5.O56.N37 |
CNC(=O)Cc1ccc(NC(=O)c2ccc(OC)nn2)cc1 | 1178374 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][P] | c18ccc6cc1.c17ccc5nn1.C3(=O)C8.C47=O.CN3.N46.O5C |
COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1 | 1676825 | [C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc7c1.c17nnnn1C.c16ccccc1.C46C3=O.CO4.N35 |
CCCCn1cc(C(=O)NCc2cccs2)c2cccnc21 | 1873055 | [C][C][C][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][C] | n16cc5c2cccnc21.c17cccs1.CCCC6.C35=O.N34.C47 |
Cn1cc(C2(C)CN(C(=O)Nc3ccc4c(c3)COC4)CCO2)cn1 | 1426294 | [C][N][C][=C][Branch2][Ring2][Ring2][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][Branch2] | c17ccc2c(c1)COC2.C18(C)CN5CCO1.Cn1cc8cn1.C56=O.N67 |
CCOC(=O)C(C)Oc1cccc2ccc(-n3nc(C)cc3N)nc12 | 1144759 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][N][=C][Ring1][P][Ring1][=N] | c17cccc2ccc8nc12.n18nc(C)cc1N.C4(=O)C6C.CC5.O45.O67 |
O=C(CCN1C(=O)CSc2ccccc21)Nc1ccccn1 | 527869 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C3CCN1C(=O)CSc2ccccc21.c14ccccn1.N34 |
CC(C)(C)OC(=O)NCCOc1cccc(N)c1 | 424879 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c16cccc(N)c1.CC4(C)C.C23=O.C7C5.O24.N37.O56 |
Cc1cc(C(=O)NCC(O)COc2cccc(Cl)c2Cl)on1 | 1847942 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][O][N][=Ring2][Ring1][Branch1] | c15cccc(Cl)c1Cl.Cc1cc7on1.C6C(O)C4.C37=O.N36.O45 |
CCOc1ncccc1C(=O)Nc1ccccc1OC(F)(F)F | 270958 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c14ncccc17.c16ccccc15.O5C(F)(F)F.C27=O.CC3.O34.N26 |
N#Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)nc1 | 1284475 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5nc1.C16CCN4CC1.c17ccccn1.C47=O.O56 |
CCOC(=O)c1c(NC(=O)C2CC2)sc(C(N)=O)c1C | 40893 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=C][C] | c19c6sc7c1C.C39=O.C48=O.C18CC1.C7(N)=O.CC5.O35.N46 |
CCn1cc(-c2nc(-c3ccccn3)no2)c(=O)c2ccccc21 | 864547 | [C][C][N][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n14cc6c(=O)c2ccccc21.c16nc5no1.c15ccccn1.CC4 |
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC(N2CCNC2=O)CC1 | 746689 | [O][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] | N13CCC5CC1.c14cc6[nH]n1.c16ccccc1.N15CCNC1=O.O=C34 |
CCCNC(=O)c1ccc2c(c1)N(C(=O)NC)CC2 | 858611 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2] | c17ccc2c(c1)N4CC2.CCC6.C37=O.C45=O.N36.N5C |
Cc1cnccc1CN(C)C(=O)c1ccnc(N)c1 | 1860285 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1cnccc15.c14ccnc(N)c1.N23C.C24=O.C35 |
Cc1ccc(C(=O)NCCOc2ccc(N)c(C)c2)cc1C | 1631986 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc7cc1C.c15ccc(N)c(C)c1.C37=O.C6C4.N36.O45 |
Cc1noc(C)c1S(=O)(=O)N(C1CC1)C1CCc2ccccc21 | 747517 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N34C1CCc2ccccc21.Cc1noc(C)c1S3(=O)=O.C14CC1 |
CCCC(=O)N1CCCC1C(=O)NC(C)COc1cccc(C)c1 | 737167 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.N12CCCC17.CCCC2=O.C6(C)C4.C37=O.N36.O45 |
COc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)nn1 | 835704 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][N][=N][Ring2][Ring1][Branch1] | c15ccc7nn1.N14CCN6CC1.c16ccccc1Cl.C47=O.CO5 |
COCCOc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1 | 1846142 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c19cnc2[nH]nc(C)c2c1.c17ccc%10cc1.C5C6.C49=O.CO5.O67.C8%10.N48 |
Cc1ccc(NC(=O)C(C)c2nc(CO)cs2)cc1Cl | 794440 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc4cc1Cl.c15nc6cs1.C3(=O)C5C.N34.C6O |
CCOc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 | 1585709 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c19ccc8cc1.C5C3=O.CC4.O46.O57.N39.O8C |
CN(C)C(CNC(=O)NCCc1cccs1)c1cccs1 | 407105 | [C][N][Branch1][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | c18cccs1.c17cccs1.C47C5.CN4C.C23=O.C6C8.N25.N36 |
COC(=O)c1ccccc1NCC(=O)NCC(F)(F)F | 477103 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccccc16.C5C(F)(F)F.C4C3=O.C27=O.CO2.N46.N35 |
CCOc1cccc(-c2cncc(C(=O)N3CCCCC3)c2)c1 | 475375 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c18cncc7c1.N14CCCCC1.C47=O.CC5.O56 |
O=C(NC1CCCC1)c1ccc(Cn2ccnc2)cc1 | 510699 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c15ccc7cc1.C14CCCC1.n16ccnc1.O=C35.N34.C67 |
CCNC(=O)c1cccc(NC(=O)NCC(=O)Nc2ccccc2)c1 | 630655 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c1%11cccc9c1.c1%10ccccc1.C8C6=O.C3%11=O.C45=O.CC7.N37.N49.N58.N6%10 |
Cn1nc(CO)c2c1CCN(C(=O)c1ccco1)C2 | 1706455 | [C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N] | Cn1nc5c2c1CCN3C2.c14ccco1.C34=O.C5O |
CCCCCCNC(=O)c1onc(-c2cccnc2)c1N | 1133856 | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][O][N] | c15onc6c1N.CCCCCC4.c16cccnc1.C35=O.N34 |
COCC(=O)N1CCOc2c(O)cc(-c3ccc(C)cc3)cc2C1 | 970968 | [C][O][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Ring2][Ring1][Ring1] | N14CCOc2c(O)cc6cc2C1.c16ccc(C)cc1.C5C4=O.CO5 |
NC(=O)Cn1cc(NC(=O)N2CCCC2CO)cn1 | 699505 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=N][Ring1][#C] | n16cc5cn1.N14CCCC17.NC(=O)C6.C34=O.N35.C7O |
CCN(C(=O)c1cc(C)no1)c1cc(C)cc(C)c1 | 818169 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c14cc(C)cc(C)c1.c15cc(C)no1.N234.C25=O.CC3 |
COCCCNC(=O)Cc1ccc(Br)cc1 | 53789 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C3CC4.C2(=O)C5.CO3.N24 |
O=C(NCc1ccccn1)c1cc(-c2cccc(Cl)c2)no1 | 932539 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N] | c17cccc(Cl)c1.c16ccccn1.c15cc7no1.O=C35.N34.C46 |
O=C(CNc1cccc(-c2nnnn2C2CC2)c1)N1CCCCC1 | 1217943 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c15cccc7c1.c17nnnn16.N13CCCCC1.O=C3C4.C16CC1.N45 |
COC(=O)Nc1cccc(OCC(=O)Nc2cccc(C)c2C)c1 | 1206241 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c19cccc(C)c1C.c18cccc7c1.C6C5=O.C34=O.CO3.N48.O67.N59 |
CCCS(=O)(=O)Nc1ccccc1C#CCCO | 491077 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][C][O] | c13ccccc1C#CCCO.CCCS2(=O)=O.N23 |
O=C1CN(C(=O)C2CCCN2C(=O)c2ccco2)CCN1 | 747814 | [O][=C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][N][Ring2][Ring1][Ring2] | O=C1CN3CCN1.C15CCCN14.c16ccco1.C35=O.C46=O |
Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4C)n(C)c3nc12 | 65823 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Ring1][#C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1cccn2c(=O)c3cc6n(C)c3nc12.N15CCCCC1C.C56=O |
CNC(=O)COC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1 | 949213 | [C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=N] | c17ccc(Cl)c(Cl)c1.c16ccn7n1.C4(=O)C5.C36=O.CN4.O35 |
Fc1ccc2c(c1)N(Cc1nnc(-c3ccco3)o1)CC2 | 1213681 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][P] | Fc1ccc2c(c1)N4CC2.c15nnc6o1.c16ccco1.C45 |
COC(=O)C(CNC(=O)c1ccccc1C)Cc1ccc(O)cc1 | 1863160 | [C][O][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C(C4)C6.c15ccccc1C.c16ccc(O)cc1.C35=O.CO2.N34 |
CCC(Oc1ccccc1)C(=O)N1CCC(C(N)=O)CC1 | 1764117 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N12CCC5CC1.CCC3C2=O.c14ccccc1.C5(N)=O.O34 |
Cn1ncc(C#N)c1NCc1cc(C#N)ccc1F | 1262202 | [C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F] | c14cc(C#N)ccc1F.Cn1ncc(C#N)c13.N23.C24 |
O=C1CSc2ccc(-c3nc(Cc4ccccc4)no3)cc2N1 | 1877570 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] | O=C1CSc2ccc7cc2N1.c17nc5no1.c16ccccc1.C56 |
CCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 | 131415 | [C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c17nc2ccccc2c(=O)n16.C16CCCC1.C3(=O)C5.CCC4.N34.S57 |
Cc1cnn(-c2ccc(C(=O)OCC(=O)NC(C)C)cc2)c1 | 742845 | [C][C][C][=N][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][S][C][=Ring2][Ring1][Branch1] | c18ccc7cc1.Cc1cnn8c1.C5C4=O.C37=O.C6(C)C.O35.N46 |
CC(C)CCCCNC(=O)C1Cc2ccccc2C(=O)O1 | 1176428 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C15Cc2ccccc2C(=O)O1.CC(C)CCCC4.C35=O.N34 |
Cc1noc(C2CCCN(Cc3ccc(F)c(Cl)c3)C2)n1 | 1412843 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c15ccc(F)c(Cl)c1.C16CCCN4C1.Cc1noc6n1.C45 |
O=C(CSc1nc2c3ccccc3ncn2n1)N1CCOCC1 | 263687 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2c3ccccc3ncn2n1.N14CCOCC1.O=C4C5.S56 |
Cc1ccc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c(C)n1 | 1361318 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | c15ccc2c(c1)nc7n2C.Cc1ccc6c(C)n1.C46=O.C17CC1.N45 |
Cc1ccccc1-n1nnnc1SCc1nccn1C(F)F | 192101 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | Cc1ccccc15.n15nnnc16.c14nccn13.C3(F)F.S26.C24 |
Cc1ccc2c(c1Cl)CCNC2c1ccc[nH]c1=O | 1094239 | [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][C][N][C][Ring1][Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | Cc1ccc2c(c1Cl)CCNC2c1ccc[nH]c1=O |
CN(C(=O)CCNS(=O)(=O)c1ccccc1)c1ccc(F)cc1 | 762841 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccccc1.c15ccc(F)cc1.C2(=O)CC3.CN25.N34 |
Cc1nn(C)c(C)c1C(=O)Nc1ccc(NC(=O)C2CCCO2)cc1 | 411095 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | Cc1nn(C)c(C)c18.c15ccc6cc1.C17CCCO1.C38=O.C47=O.N35.N46 |
COCCc1nc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1 | 1417124 | [C][O][C][C][C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring1] | c15ccc(F)c(F)c1.c14nc6n5n1.c16ccncc1.C3C4.CO3 |
C#CCOc1ccc(C(=O)Nc2cccnc2)cc1 | 156985 | [C][#C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.c16cccnc1.C#CC4.C37=O.O45.N36 |
CCc1cc(C(=O)NCCNc2cnccn2)sc1C | 615430 | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][P][C] | c18cc7sc1C.c16cnccn1.C37=O.C4C5.CC8.N34.N56 |
CC(C)C(=O)NCCNC(=O)c1n[nH]c2ccccc12 | 378683 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c17n[nH]c2ccccc12.CC(C)C3=O.C5C6.C47=O.N35.N46 |
O=C(NC1CCc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1 | 607561 | [O][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | N3C1CCc2ccccc21.N14CCC6CC1.N15CCCC1.O=C34.C56=O |
CCOc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1 | 1789797 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C4(=O)CC1CSc2nccc(=O)n21.c16ccc7cc1.CC5.O56.N47 |
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N1c3ccccc3CC1C)O2 | 559564 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)NC(=O)C5(C)O2.N14c2ccccc2CC1C.C45=O |
CC1CCCCN1c1ccc(S(N)(=O)=O)c2cccnc12 | 1458544 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][N][=C][Ring1][=C][Ring1][=Branch1] | c13ccc(S(N)(=O)=O)c2cccnc12.CC1CCCCN13 |
CC(NC(C)c1ccccc1Cl)C(=O)NCC1CCCO1 | 1875503 | [C][C][Branch1][#C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c17ccccc1Cl.CC3C2=O.C16CCCO1.C47C.N34.N25.C56 |
Cc1ccc2ncc(C(=O)Nc3ccc(NC(=O)C4CC4)nc3)n2c1 | 1391919 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc9n2c1.c18ccc7nc1.C59=O.C6%10=O.C1%10CC1.N58.N67 |
Cc1nn2cccnc2c1C(=O)N1CCn2c(nnc2C(C)C)C1 | 955859 | [C][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][N] | Cc1nn2cccnc2c14.N13CCn2c5nnc2C1.C34=O.C5(C)C |
CC(C)(CO)NC(=O)Cc1nc2cc(N)ccc2o1 | 1885639 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15nc2cc(N)ccc2o1.CC4(C)CO.C3(=O)C5.N34 |
CC(C)CCCNC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl | 1109654 | [C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][Cl] | c16cc7ccc1Cl.CC(C)CCC5.C23=O.C47=O.N4(C)C.N25.N36 |
Cc1cccc2c1CNCC2C(=O)N(C)c1ccccc1 | 1899286 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc2c1CNCC2C3=O.c14ccccc1.N34C |
Cc1ccoc1C(=O)NCCCOCC1CCOCC1 | 1184666 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1] | Cc1ccoc16.C17CCOCC1.C5CC3.C26=O.N25.O34.C47 |
C=CCOc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1N | 794148 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][N] | c15ccc6cc1N.N13CC(C)OC(C)C1.C6CC3=O.C=CC4.O45 |
CC(C)CN1CCOC(COC(=O)c2ccn3cncc3c2)C1 | 1538508 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][=C][N][C][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][Ring1] | c17ccn2cncc2c1.N16CCOC8C1.CC(C)C6.C47=O.C58.O45 |
CCC(C)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1 | 743618 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc6cc1.N14CCNC(=O)C1.CCC(C)C3=O.C46=O.N35.C57 |
COC(=O)C1CCN(C(=O)CCc2ccccc2F)CC1 | 629982 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P] | C15CCN4CC1.c16ccccc1F.C4(=O)CC6.C35=O.CO3 |
CC(O)CC(C)(C)CNC(=O)Nc1ccc(F)cc1 | 1022172 | [C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(O)CC(C)(C)C4.c15ccc(F)cc1.C23=O.N24.N35 |
CCCC(C)CNc1ccc(F)c(NS(C)(=O)=O)c1 | 486603 | [C][C][C][C][Branch1][C][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N] | c14ccc(F)c5c1.CCCC(C)C2.S3(C)(=O)=O.N24.N35 |
CN(C)c1c(Cl)cccc1NC(=O)CNC(=O)CC1CCCC1 | 1003170 | [C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | c15c6cccc1Cl.C17CCCC1.C2(=O)C4.C3(=O)C7.CN5C.N26.N34 |
Cn1cc(CNC(=O)c2ccnc3ccccc23)cn1 | 1551501 | [C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c16ccnc2ccccc12.Cn1cc7cn1.C46=O.C57.N45 |
CCCN(Cc1ccsc1)S(=O)(=O)c1cc(F)ccc1F | 593651 | [C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cc(F)ccc1F.c15ccsc1.CCC2.N234.C35 |
N#Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | 10329 | [N][#C][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][C][=C][Ring1][P] | S3(=O)(=O)c1ccc(F)cc1.N#Cc1ccc4cc1.N34 |
Cc1ccccc1N1CC(C(=O)Nc2cccc(C)c2C)CC1=O | 1781890 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c14cccc(C)c1C.Cc1ccccc16.N16CC5CC1=O.C35=O.N34 |
Cc1nnc(NC(=O)C2CC(=O)N(C3CCOCC3)C2)s1 | 1398498 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][Ring2] | C16CC(=O)N7C1.Cc1nnc5s1.C17CCOCC1.C46=O.N45 |
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)-c1oncc1CO2 | 1811699 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][N][=C][C][=Ring1][Branch1][C][O][Ring1][#Branch2] | O=S3(=O)c1ccc2c(c1)-c1oncc1CO2.c14ccccc1.N34 |
COCCNC(=O)COC(=O)c1ccc(C)cc1 | 74215 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.C3(=O)C5.C4C6.C27=O.CO4.N36.O25 |
Cc1cccc2c1N(C(=O)Cn1nc3ccccn3c1=O)CCC2 | 1878075 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring2][Ring1][Ring1] | Cc1cccc2c1N4CCC2.n15nc2ccccn2c1=O.C4(=O)C5 |
CC(C)CN1CCOC(CNC(=O)CSc2ccccc2)C1 | 831520 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | N14CCOC7C1.c18ccccc1.CC(C)C4.C3(=O)C6.C57.N35.S68 |
O=C(CC1CCc2ccccc21)NCc1cccnc1-n1ccnc1 | 226380 | [O][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | O=C3CC1CCc2ccccc21.c15cccnc16.n16ccnc1.N34.C45 |
Cn1cc(NC(=O)COc2ccc(Cl)cc2Cl)cn1 | 1626021 | [C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][C] | c15ccc(Cl)cc1Cl.Cn1cc6cn1.C3(=O)C4.N36.O45 |
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