SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCCOc1ccccc1F)Nc1ccnc2ccnn12 | 993487 | [O][=C][Branch1][=C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c16ccnc2ccnn12.c15ccccc1F.O=C3CCC4.O45.N36 |
O=C(CNC(=O)c1ccsc1)Nc1c[nH]ccc1=O | 1833724 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][NH1][C][=C][C][Ring1][=Branch1][=O] | c15c[nH]ccc1=O.c16ccsc1.O=C2C4.C36=O.N34.N25 |
Cn1nnnc1SCC(=O)NCc1cc(-c2ccco2)on1 | 509886 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | Cn1nnnc17.c16cc8on1.c18ccco1.C5C3=O.S57.N34.C46 |
Cc1ccc(C(=O)N2CCC(CN3CCOCC3)CC2)cn1 | 534550 | [C][C][=C][C][=C][Branch2][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][C][=N][Ring2][Ring1][Branch1] | Cc1ccc6cn1.N14CCC7CC1.N15CCOCC1.C46=O.C57 |
O=S(=O)(c1cccc(Br)c1)C1CC1 | 974147 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | O=S(=O)(c1cccc(Br)c1)C1CC1 |
Cc1cccc(Nc2nc(C(=O)N3CCCC(C)C3)cs2)n1 | 837310 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][S][Ring1][=C][=N][Ring2][Ring1][Branch1] | Cc1cccc5n1.N14CCCC(C)C1.c16nc7cs1.C47=O.N56 |
O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2 | 41692 | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] | c13cc2c(s1)CCCCC2.O=C3Nn1cnnc1 |
CCc1cc2c(=O)n(CC(=O)c3ccccc3)cnc2s1 | 65554 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][S][S][Ring2][Ring1][Ring1] | c16cc2c(=O)n5cnc2s1.c14ccccc1.C5C4=O.CC6 |
CC(=O)NCCNC(=O)C1CCN(C(=O)C2CC2)CC1 | 1829294 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C18CCN5CC1.CC3=O.C6C7.C48=O.C59=O.C19CC1.N36.N47 |
CCCCNC(=O)c1cnc(-c2cccnc2)nc1N | 1132323 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c15cnc6nc1N.c16cccnc1.CCCC4.C35=O.N34 |
Cc1ccc(C)c(S(=O)(=O)NCC(C)(C)N2CCOCC2)c1 | 447244 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c(S5(=O)=O)c1.N14CCOCC1.C3C4(C)C.N35 |
COc1ccc(F)c(NC(=O)CCc2ccc(C#N)cc2)c1 | 1304901 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c14ccc(F)c5c1.c16ccc(C#N)cc1.C3(=O)CC6.CO4.N35 |
COc1ccc(-n2ncc3c2CCCC3NC(=O)C2CCCO2)cc1 | 1785151 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | n17ncc2c1CCCC2N4.c15ccc7cc1.C16CCCO1.C46=O.CO5 |
CCCc1n[nH]c(C2CN(Cc3cn4ccsc4n3)CCO2)n1 | 1105687 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][Branch2][C][C][N][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][C][O][Ring1][#C][=N][Ring2][Ring1][Ring2] | c17cn2ccsc2n1.C18CN5CCO1.c16n[nH]c8n1.CCC6.C57 |
O=C(Nc1cc(C2CC2)nn1-c1ccccc1)C1CCOC1 | 903929 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][Ring1][Branch1] | c14cc7nn16.c16ccccc1.C15CCOC1.O=C35.C17CC1.N34 |
COc1cccc(C(C#N)NC(=O)c2cc(C)ccc2F)c1OC | 953665 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2][O][C] | c14cccc8c15.c17cc(C)ccc1F.C68C#N.C37=O.CO4.N36.O5C |
CC(C)(C(=O)c1ccc(Cl)cc1)N1CCOCC1 | 454891 | [C][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(Cl)cc1.CC2(C)C3=O.N12CCOCC1 |
COc1ccccc1C(O)CNC(=O)Cc1cccs1 | 710635 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc16.c15cccs1.C6(O)C4.C2(=O)C5.CO3.N24 |
Cc1ccncc1NC(=O)C1CC(=O)N(c2cc(Cl)ccc2C)C1 | 965299 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | c16cc(Cl)ccc1C.Cc1ccncc14.C15CC(=O)N6C1.C35=O.N34 |
COCC(NC(=O)c1csc(Cc2ccccc2F)n1)C(N)=O | 1325643 | [C][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N][C][Branch1][C][N][=O] | c18ccccc1F.C4C5C(N)=O.c16csc7n1.C36=O.CO4.N35.C78 |
O=C1NCCCc2[nH]c(Cc3ccc4ccccc4c3)nc21 | 1455351 | [O][=C][N][C][C][C][C][NH1][C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][=Ring1][S][Ring2][Ring1][Branch1] | O=C1NCCCc2[nH]c5nc21.c16ccc2ccccc2c1.C56 |
Cc1ccc2oc(C(=O)NCCCC(N)=O)cc2c1 | 667827 | [C][C][=C][C][=C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][=C][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2oc5cc2c1.C4CCC(N)=O.C35=O.N34 |
CC(C)c1nc(CC(=O)N(CC2CCC2)CC(F)(F)F)cs1 | 1023182 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring2][Ring1][Ring1] | c16nc7cs1.C5C(F)(F)F.C7C3=O.C18CCC1.CC6C.N345.C48 |
CC(C)c1cc(C(=O)NCC(O)c2ccco2)n[nH]1 | 1758674 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][S] | c16cc5n[nH]1.c17ccco1.C4C7O.CC6C.C35=O.N34 |
O=C(NCc1ccccc1)c1cc(Cl)c2c(c1)OCO2 | 171104 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] | c15cc(Cl)c2c(c1)OCO2.c16ccccc1.O=C35.N34.C46 |
COc1ccc(F)cc1NC(=O)C1CCCc2[nH]ncc21 | 1445071 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][=Branch2] | C3(=O)C1CCCc2[nH]ncc21.c14ccc(F)cc15.CO4.N35 |
CN(C)C(=O)c1ccc(CNC(=O)N(C)CC2CC2)cc1 | 1232812 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | c18ccc%10cc1.CN3C.C38=O.C45=O.N57C.C19CC1.C6%10.N46.C79 |
COC(=O)Cn1c(C2CC2)nc2cc(OC)ccc21 | 1102001 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][=C] | n15c6nc2cc4ccc21.C3(=O)C5.C16CC1.CO3.O4C |
Cc1nc(CC(=O)NC2CCN(c3c(F)cccc3F)C2)cs1 | 1303468 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][S][Ring2][Ring1][=Branch1] | c15c(F)cccc1F.Cc1nc7cs1.C16CCN5C1.C7C4=O.N46 |
CN(C)C(=O)c1ccc(CN2CCOC(c3cccc(O)c3)C2)[nH]1 | 1443776 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][NH1][Ring2][Ring1][Ring1] | N15CCOC8C1.c18cccc(O)c1.c16ccc7[nH]1.CN4C.C46=O.C57 |
CC(=O)Nc1ccc(CCNC(=O)Cc2c(F)cccc2F)cc1 | 1298085 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c18c(F)cccc1F.c16ccc7cc1.C4(=O)C8.CC3=O.C7C5.N36.N45 |
Cc1ccc(NC(=O)NCC(C)CC(C)O)cc1S(C)(=O)=O | 1323179 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][P][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc5cc1S(C)(=O)=O.C4C(C)CC(C)O.C23=O.N25.N34 |
Cc1ccc(N)cc1NC(=O)COc1cccc(Cl)c1 | 352932 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1ccc(N)cc15.c14cccc(Cl)c1.C2(=O)C3.N25.O34 |
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cc[nH]n2)c1C | 1702200 | [C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][Ring2][C] | Cc1cc(S4(=O)=O)cc5c1C.c16cc[nH]n1.N4(C)C.C36=O.N35 |
CC=Cc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(C)cc3)c2n1 | 331790 | [C][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | C=5c1nc4c2[nH]c(=O)n6c2n1.c16ccc(C)cc1.C4(N)=O.CC=5 |
Cc1n[nH]cc1CNC(=O)c1sccc1-n1cnnn1 | 499563 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1] | Cc1n[nH]cc15.c14sccc16.n16cnnn1.C24=O.C35.N23 |
CN(C)C(=O)N1CCN(C(=O)c2cccn2C)CC1 | 1203502 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=C] | N14CCN5CC1.c16cccn1C.CN3C.C34=O.C56=O |
Cn1cc(CCNC(=O)C2COc3ccccc3O2)c2cccnc21 | 1680930 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1cc7c2cccnc21.C16COc2ccccc2O1.C7C5.C46=O.N45 |
NC(=O)c1cnc(NC(=O)COc2ccc3c(c2)CCC3)s1 | 265252 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16ccc2c(c1)CCC2.c18cnc7s1.C4(=O)C5.NC8=O.N47.O56 |
COc1ccc(NC(=O)NC(C)c2n[nH]c(C)n2)cn1 | 1505993 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c15ccc7cn1.c18n[nH]c(C)n1.C34=O.C68C.CO5.N37.N46 |
COc1cc2c(C(=O)NCCO)nccc2c(N)c1OC | 1530354 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][N][=C][C][=C][Ring1][N][C][Branch1][C][N][=C][Ring1][P][O][C] | c14cc2c7nccc2c(N)c15.C37=O.C6CO.CO4.N36.O5C |
COc1ccc(COC(=O)C2CCOc3ccccc32)cc1 | 1126145 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C4(=O)C1CCOc2ccccc21.c16ccc7cc1.CO6.C57.O45 |
COCCn1ccc(-c2cccc(-c3cc(OC)ncn3)c2)n1 | 316989 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c17cccc8c1.c18cc5ncn1.n16ccc7n1.C4C6.CO4.O5C |
Cc1n[nH]c(C)c1NC(=O)CCCNC(=O)c1ccccc1 | 1849220 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1n[nH]c(C)c15.C2(=O)CCC4.c16ccccc1.C36=O.N25.N34 |
CCNC(=O)CN(C)C(=O)CCc1ccc(OC)cc1 | 676124 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc4cc1.C3(=O)CC7.C2(=O)C6.N36C.CC5.N25.O4C |
CC(O)CNS(=O)(=O)c1ccccc1Br | 458637 | [C][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S3(=O)(=O)c1ccccc1Br.CC(O)C2.N23 |
Cc1ccccc1C(=O)Nc1cnc2c(cnn2C(C)C)c1 | 277665 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][N] | c14cnc2c(cnn26)c1.Cc1ccccc15.C35=O.C6(C)C.N34 |
CCS(=O)(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 | 740950 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][#N][C][C][Ring2][Ring1][C] | c15oc6nc1C#N.N14CCN5CC1.CCS4(=O)=O.c16ccco1 |
CCC(Sc1ccc(NC(=O)c2cccs2)nn1)C(=O)OC | 259211 | [C][C][C][Branch2][Ring1][Branch2][S][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][=C][C][=Branch1][C][=O][O][C] | c18ccc6nn1.CCC5C3=O.c17cccs1.C47=O.S58.N46.O3C |
CC1CC(C)CN(C(=O)c2ccc(Br)cc2F)C1 | 306685 | [C][C][C][C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Ring1][P] | CC1CC(C)CN3C1.c14ccc(Br)cc1F.C34=O |
CCc1noc(CC)c1CC(=O)N(C)C(C)c1cccnc1 | 1297335 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14noc5c16.c17cccnc1.C6C2=O.N23C.C37C.CC4.C5C |
CCCn1c(C)nnc1SC(C)C(=O)Nc1ccccc1Cl | 1344913 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15c6nnc1C.c14ccccc1Cl.C3(C)C2=O.CCC5.S36.N24 |
O=C1CN(c2ccccc2NC(=O)COc2ccccc2)CCN1 | 1660942 | [O][=C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][#Branch1] | O=C1CN6CCN1.c16ccccc17.c15ccccc1.C3(=O)C4.N37.O45 |
CCN(C)S(=O)(=O)c1ccc(C)cc1Br | 491974 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | S3(=O)(=O)c1ccc(C)cc1Br.N23C.CC2 |
CC(=O)N(C)CCCC(=O)N1CCC(C(=O)c2ccc(C)cc2)CC1 | 1469523 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC6CC1.c17ccc(C)cc1.C5CCC4=O.CC3=O.N35C.C67=O |
CCc1nc2n(n1)CC(NCc1ccnc(-c3ccccc3)n1)CC2 | 991496 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][Branch1] | c16nc2n(n1)CC5CC2.c17ccnc8n1.c18ccccc1.CC6.N45.C47 |
O=C(Nc1ccc(F)cc1F)c1cccnc1SC(F)F | 1042769 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][F][F] | c13ccc(F)cc1F.c14cccnc15.S5C(F)F.O=C24.N23 |
CC(C)(C)c1ccc2ccn(CCCO)c(=O)c2c1 | 1125839 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Ring1][O][=C][Ring1][#C] | c14ccc2ccn3c(=O)c2c1.CC4(C)C.C3CCO |
CCSc1nc(C)cc(C(=O)N2CCCCCC2)n1 | 1644548 | [C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][S] | c16nc5cc(C)n1.N13CCCCCC1.C35=O.CC4.S46 |
COCCN1C(=O)C2CCC1CN(C(=O)c1cc(C3CC3)[nH]n1)C2 | 1932216 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][Ring1][P] | N17C(=O)C2CCC1CN4C2.c16cc8[nH]n1.C5C7.C46=O.C18CC1.CO5 |
O=C(c1ccc[nH]c1=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 | 997147 | [O][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] | c13ccc[nH]c1=O.N12CCC45C1.C4(F)(F)F.C5(F)(F)F.O=C23 |
CC(C)c1cc(=O)[nH]c2nnc(SCC(=O)NC3CCCC3)n12 | 185278 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Ring2][Ring1][Ring2][Ring1][#C] | c17cc(=O)[nH]c2nnc8n12.C16CCCC1.C5C4=O.CC7C.S58.N46 |
NC(=O)Cn1cc(NC(=O)Nc2ccncc2)cn1 | 666145 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring1][#C] | n17cc5cn1.c16ccncc1.NC(=O)C7.C34=O.N35.N46 |
CCS(=O)(=O)NCC(O)c1ccc(CC(C)C)cc1 | 709475 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc5cc1.CCS3(=O)=O.C2C4O.C5C(C)C.N23 |
CC(NC(=O)NCC(=O)NCCc1ccccc1)c1ccncc1 | 944071 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c19ccccc1.c18ccncc1.C6C4=O.CC58.C23=O.C7C9.N25.N36.N47 |
CCCc1ccc(CC(=O)N2CCC(O)CC2)cc1 | 1247396 | [C][C][C][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc5cc1.N13CCC(O)CC1.C5C3=O.CCC4 |
CCOc1cccc(NC(=O)c2cc(C(N)=O)cs2)c1 | 744546 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][=C][Ring1][P] | c15cccc6c1.c17cc8cs1.C37=O.C8(N)=O.CC4.O45.N36 |
Cc1noc(COCC(=O)Nc2cc(F)ccc2-n2cccn2)n1 | 1878322 | [C][C][=N][O][C][Branch2][Ring1][O][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | c16cc(F)ccc18.Cc1noc7n1.n18cccn1.C5C3=O.C47.O45.N36 |
CN(Cc1ccccc1)C(=O)NCCCNC(=O)c1ccc(F)cc1 | 994945 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.c19ccccc1.C6CC7.CN25.C23=O.C48=O.C59.N36.N47 |
CC(C)n1nccc1C(=O)N1CCC(OCc2ccc(F)cc2)CC1 | 1422935 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC5CC1.c18ccc(F)cc1.n17nccc16.CC7C.C36=O.O45.C48 |
NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1 | 80017 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C45O.c14ccccc1.c15ccccc1.NC(=O)C3.O23 |
COc1cccc(C2CCCN2C(=O)CCNc2ncccn2)c1 | 605420 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c14cccc7c1.C17CCCN13.c16ncccn1.C3(=O)CC5.CO4.N56 |
Cn1ccc(NC(=O)NC2CCSc3c(F)cccc32)n1 | 207806 | [C][N][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=N][Ring2][Ring1][Ring2] | N5C1CCSc2c(F)cccc21.Cn1ccc6n1.C45=O.N46 |
Cc1nn(CCCn2cc(N)ccc2=O)c(C)c1Cl | 720509 | [C][C][=N][N][Branch1][S][C][C][C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=O][C][Branch1][C][C][=C][Ring1][P][Cl] | Cc1nn3c(C)c1Cl.n14cc(N)ccc1=O.C3CC4 |
O=C(NCCc1c[nH]c2cc(F)ccc12)N1CCCC1 | 725360 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | c16c[nH]c2cc(F)ccc12.N14CCCC1.O=C34.C5C6.N35 |
CCc1onc(C)c1NC(=O)NCC1CCOC1C(C)C | 1329257 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C] | c17onc(C)c15.C18CCOC16.C23=O.C6(C)C.CC7.N25.N34.C48 |
CC(CC(=O)NCc1cnn(C)c1)S(=O)(=O)c1ccc(F)cc1 | 987649 | [C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(CC2=O)S(=O)(=O)c1ccc(F)cc1.c14cnn(C)c1.N23.C34 |
CCc1ccc(NC(=O)Cn2ccnc2SC)cc1 | 822321 | [C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=C][Ring1][P] | c16ccc4cc1.n15ccnc17.C3(=O)C5.CC6.N34.S7C |
Cc1nc(C2CC3CCN(C(=O)c4cnccn4)CC3O2)sc1C | 1490962 | [C][C][N][=C][Branch2][Ring1][N][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][O][Ring1][P][S][C][=Ring2][Ring1][=Branch1][C] | C17CC2CCN5CC2O1.Cc1nc7sc1C.c16cnccn1.C56=O |
CCOC(=O)c1noc2ncnc(N(CC)c3ccccc3)c12 | 345465 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=N][C][=N][C][Branch1][=C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][#C] | c19noc2ncnc7c12.c18ccccc1.C49=O.N678.CC5.O45.C6C |
COC(=O)CCCOc1c(N)cc(F)cc1Br | 488608 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br] | c14c(N)cc(F)cc1Br.C2(=O)CCC3.CO2.O34 |
C#CCN1CCN(C(=O)NCC2CCN(c3ccc(F)cc3)C2)CC1 | 1363877 | [C][#C][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] | N16CCN4CC1.c18ccc(F)cc1.C19CCN8C1.C#CC6.C45=O.N57.C79 |
CCCC1CN(C(=O)c2cnc(OC(C)C)c(Cl)c2)CCO1 | 1331029 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][O][C][C][O][Ring2][Ring1][Ring1] | c16cnc5c(Cl)c1.C17CN3CCO1.CCC7.C36=O.C4(C)C.O45 |
O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCCC1 | 192420 | [O][=C][Branch2][Ring1][Branch2][C][N][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][N][C][C][C][C][Ring1][Branch1] | n14c5nc2ccccc21.c15cscn1.N13CCCC1.O=C3C4 |
CCS(=O)(=O)NCC(O)c1ccc(OC)cc1 | 704849 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc2cc1.CCS4(=O)=O.C3C5O.N34.O2C |
CCOC(=O)c1ccccc1NC(=O)NCCc1c(C)nn(C)c1C | 864341 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c19c(C)nn(C)c1C.c18ccccc17.C28=O.C34=O.C6C9.CC5.O25.N37.N46 |
CCOc1ccccc1C(=O)N1CCCC(c2nc(C)no2)C1 | 749255 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N] | c15ccccc16.N13CCCC7C1.c17nc(C)no1.C36=O.CC4.O45 |
CCN(Cc1ccccc1)Cc1nccn1C(F)F | 1544400 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | c17ccccc1.c16nccn15.N234.C5(F)F.CC2.C37.C46 |
CC(C)c1nnc(NC(=O)COc2ccccc2O)s1 | 1931295 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Ring1][P] | c15ccccc1O.c17nnc6s1.C3(=O)C4.CC7C.N36.O45 |
Cc1cc(C)n(-c2ccc(C(=O)Nc3nc(C4CC4)cs3)cn2)n1 | 411931 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][C][=N][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n8n1.c18ccc7cn1.c16nc9cs1.C57=O.C19CC1.N56 |
COCc1cccc(NC(=O)NC(C)c2nnc3ccccn23)c1 | 1707855 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c19nnc2ccccn12.c1%10cccc8c1.C45=O.C79C.CO6.C6%10.N48.N57 |
Cc1nnc(NC(=O)NCCNc2ccc3ccccc3n2)s1 | 797479 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][S][Ring2][Ring1][=Branch1] | c19ccc2ccccc2n1.Cc1nnc8s1.C45=O.C6C7.N48.N56.N79 |
CC1CN(C(=O)Nc2ccccc2)CCN1C(=O)Nc1ccccc1 | 132799 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CN3CCN15.c17ccccc1.c18ccccc1.C34=O.C56=O.N47.N68 |
Cc1ccc(NC(=O)C2CCCN(C(N)=O)C2)cc1Cl | 406946 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | Cc1ccc5cc1Cl.C16CCCN4C1.C36=O.C4(N)=O.N35 |
CC(=O)c1ccc(NC(=O)NCCCc2c(C)noc2C)cc1C | 1329462 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | c17ccc6cc1C.c18c(C)noc1C.C5CC8.CC7=O.C34=O.N36.N45 |
CCn1cc(NC(=O)c2cc(N)nn2C)c(C(N)=O)n1 | 1024934 | [C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][C] | n17cc4c6n1.c15cc(N)nn1C.C35=O.C6(N)=O.CC7.N34 |
Cn1c(=O)c2ccccc2n2c(C3CCCCC3)nnc12 | 189598 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring2][Ring1][O] | Cn1c(=O)c2ccccc2n2c4nnc12.C14CCCCC1 |
Cc1ccc(NC(=O)COC(=O)Cc2cccc(F)c2)cc1 | 156846 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c17cccc(F)c1.C4(=O)C5.C3(=O)C7.N46.O35 |
COc1ccc(NC(=O)Cc2noc(-c3ccccc3OC)n2)cc1 | 288196 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.c19ccccc16.c18noc9n1.C4(=O)C8.CO5.N47.O6C |
Cc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)o1 | 1615308 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][O][Ring2][Ring1][Ring2] | c17cc(=O)n2ccccc2n1.Cc1ccc6o1.C46=O.O45.C57 |
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