SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(O)CN1CCN(C(=O)c2ccc(Cn3cccc3)cc2)CC1 | 954992 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN4CC1.c16ccc8cc1.CC(C)(O)C5.n17cccc1.C46=O.C78 |
COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)o2)c2ccccc21 | 37399 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C3(=O)CN1C(=O)C(O)(CC4=O)c2ccccc21.c14ccc(C)o1.CO3 |
Cc1c(CCO)c(=O)oc2c3c4c(cc12)CCCN4CCC3 | 1586350 | [C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=C][Ring1][=Branch1][C][C][C][N][Ring1][Branch2][C][C][C][Ring1][N] | Cc1c5c(=O)oc2c3c4c(cc12)CCCN4CCC3.C5CO |
COc1cccc(OC)c1C(=O)N1CCOc2c(N)cccc21 | 976122 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2c(N)cccc21.c14cccc5c16.C36=O.CO4.O5C |
Cc1cccc(OCCC(C#N)c2c(C)noc2C)c1C | 1846879 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | Cc1cccc4c1C.c15c(C)noc1C.C3CC5C#N.O34 |
CC(C)CC(=O)N1CCCC2(COCCN(c3ncccn3)C2)C1 | 1753079 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][O][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][C] | N14CCCC2(COCCN5C2)C1.CC(C)CC4=O.c15ncccn1 |
CC(Nc1cc(-n2ccnc2)ncn1)C1CCCO1 | 998773 | [C][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][C][C][O][Ring1][Branch1] | c14cc6ncn1.n16ccnc1.C15CCCO1.CC35.N34 |
CCc1ccc(C(=O)NCc2cccc(OCC(=O)N(C)C)c2)o1 | 621841 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][=Branch1] | c1%10cccc6c1.c19ccc8o1.C5C4=O.C38=O.N4(C)C.CC9.N37.C7%10.O56 |
CN(C(=O)Nc1ccc(F)cc1)C(CO)c1cccc(F)c1 | 888051 | [C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16cccc(F)c1.C46CO.CN24.C23=O.N35 |
COc1ccc(-c2csc3nc(C4CC4)[nH]c(=O)c23)cc1OC | 717657 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][S][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c18csc2nc7[nH]c(=O)c12.c15ccc8cc16.C17CC1.CO5.O6C |
Cc1nc2ccccc2n1CCNC(=O)CNC(=O)C1CC1 | 404712 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1nc2ccccc2n18.C3(=O)C6.C8C5.C47=O.C17CC1.N35.N46 |
CCCOC1CCCN(C(=O)Nc2cc(-c3ccccc3)nn2C)C1 | 1928644 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][Ring2][Ring1][Branch1] | C17CCCN4C1.c18cc9nn1C.c19ccccc1.CCC6.C45=O.O67.N58 |
C=CCOC1CN(C(=O)Cc2ccccn2)C2COCC12 | 1510014 | [C][=C][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][C][C][Ring1][P][Ring1][Branch1] | C15CN3C2COCC12.c16ccccn1.C3(=O)C6.C=CC4.O45 |
Cc1cnc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)cn1 | 643703 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | c18cn2cccnc2n1.Cc1cnc7cn1.c16ccc8cc1.C57=O.N56 |
COc1ccc(-c2cc(CC(=O)Nc3ccccn3)no2)cc1 | 1786725 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c18cc7no1.c16ccccn1.C7C4=O.CO5.N46 |
Cc1ccc2cccc(OCC(O)CN3CCOCC3)c2n1 | 1464762 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][S][O][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2cccc5c2n1.N16CCOCC1.C4C(O)C6.O45 |
CCC(=O)N1CCN(Cc2cnc(-c3cccnc3)s2)CC1 | 1439071 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][C][Ring2][Ring1][C] | N14CCN5CC1.c16cnc7s1.c17cccnc1.CCC4=O.C56 |
Cc1nn(C(C)(C)C)cc1C(C)NC(=O)c1ccc2[nH]cnc2c1 | 1477404 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.Cc1nn6cc17.C6(C)(C)C.C47C.C35=O.N34 |
Cc1nn(C)c(C)c1OCC(=O)Nc1ccc(OC(F)(F)F)cc1 | 1104227 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][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] | Cc1nn(C)c(C)c14.c16ccc5cc1.O5C(F)(F)F.C3C2=O.O34.N26 |
CCS(=O)(=O)c1ccc(C(=O)NC)c(Cl)c1Cl | 46426 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][Cl][=C][Ring1][O][Cl] | CCS(=O)(=O)c1ccc3c(Cl)c1Cl.C23=O.N2C |
CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C(C)C | 177094 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][Branch1][C][C][C] | c16cc2ccccc2[nH]c1=O.CC(C)C3=O.N345.C5(C)C.C46 |
COC(=O)C(NCc1cccc(OC)n1)C(C)C | 959259 | [C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][Branch1][C][C][C] | C2(=O)C4C(C)C.c16cccc3n1.CO2.N45.C56.O3C |
COCCOC(=O)c1sc(-c2ccc(C)o2)nc1C | 1880666 | [C][O][C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][C][=Ring1][O][C] | c16sc7nc1C.c17ccc(C)o1.C4C5.C36=O.CO4.O35 |
Cn1nc2n(c1=O)CCN(CC(O)c1cccc(Cl)c1)C2 | 1396726 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | Cn1nc2n(c1=O)CCN3C2.c14cccc(Cl)c1.C3C4O |
CNC(=O)CSc1nccn1Cc1ccco1 | 1594203 | [C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c16nccn14.c15ccco1.C2(=O)C3.CN2.S36.C45 |
COc1ccc(C(C)=O)cc1CC(=O)NC1(C)Cc2ccccc2C1 | 1433931 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15(C)Cc2ccccc2C1.c14ccc6cc17.C7C3=O.C6(C)=O.CO4.N35 |
C=CCOCC1CCC2C(CCN2C(=O)c2ccncc2)O1 | 1493793 | [C][=C][C][O][C][C][C][C][C][C][Branch2][Ring1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][P] | C17CCC2C(CCN23)O1.c16ccncc1.C=CC4.C36=O.O45.C57 |
Cc1ccc(NC(=O)c2ccccc2O)cc1N1CCCS1(=O)=O | 1710594 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][S][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | Cc1ccc4cc15.c16ccccc1O.N15CCCS1(=O)=O.C36=O.N34 |
CCc1onc(C)c1NC(=O)N1CCC(C)C1C | 1731982 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C] | c15onc(C)c14.N13CCC(C)C1C.C23=O.CC5.N24 |
CCOc1ccc(C)cc1C(O)C(C)NCc1ccco1 | 976405 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][C][N][C][C][=C][C][=C][O][Ring1][Branch1] | c13ccc(C)cc17.C7(O)C4C.c16ccco1.CC2.O23.N45.C56 |
Cc1cc(OCC(=O)Nc2ccccc2)nc(N2CCCCC2)n1 | 344160 | [C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5nc6n1.c17ccccc1.N16CCCCC1.C4C3=O.O45.N37 |
CN(Cc1cccc(C#N)c1)C(=O)Cn1c(=O)cnc2ccccc21 | 607006 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)cnc2ccccc21.c16cccc(C#N)c1.C3(=O)C5.CN34.C46 |
O=C(NCCNC(=O)C1CCOCC1)c1ccccc1 | 414345 | [O][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCOCC1.c17ccccc1.O=C27.C4C5.C36=O.N24.N35 |
CCC(C)n1nccc1NC(=O)c1c(F)cccc1F | 1196706 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.n15nccc13.CCC5C.C24=O.N23 |
Nc1c(C(=O)NCc2ccc(F)cc2)nnn1Cc1cccc(F)c1 | 101634 | [N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][N][Ring1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Nc1c5nnn16.c17ccc(F)cc1.c18cccc(F)c1.C35=O.N34.C47.C68 |
CCOC(=O)NC1CCCN(C(=O)Cn2nnc3ccccc32)C1 | 534567 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][C] | n19nnc2ccccc21.C18CCCN6C1.C6(=O)C9.C45=O.CC7.O47.N58 |
Cc1cc(C(=O)NCCC(=O)NC2CCCC2)c(C)n1C(C)C | 738232 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][Branch1][C][C][C] | Cc1cc7c(C)n18.C5CC4=O.C16CCCC1.C37=O.C8(C)C.N35.N46 |
Cc1cc(NC(=O)NCCOCC2CCCO2)c2ncccc2c1 | 1425528 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc8c2ncccc2c1.C19CCCO1.C34=O.C7C5.N38.N47.O56.C69 |
CC1CN(S(=O)(=O)CCc2ccccc2)CC(C)O1 | 828844 | [C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN3CC(C)O1.S3(=O)(=O)CC4.c14ccccc1 |
CC(C)CCNC(=O)CCNC(=O)c1cccs1 | 66769 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | CC(C)CC4.C2(=O)CC5.c16cccs1.C36=O.N24.N35 |
CCOc1ccc2oc(C(=O)N3CCN(C(C)=O)CC3)c(C)c2c1 | 445412 | [C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=C][Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c17ccc2oc8c(C)c2c1.N14CCN5CC1.C48=O.C5(C)=O.CC6.O67 |
COc1ccc(-n2ccc(C(=O)Nc3cn[nH]c3)n2)cc1 | 894297 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.n18ccc7n1.c16cn[nH]c1.C47=O.CO5.N46 |
O=C(CNC(=O)c1cc(F)c(Cl)cc1Cl)NCc1ccco1 | 185792 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16cc(F)c(Cl)cc1Cl.c17ccco1.O=C2C4.C36=O.N34.N25.C57 |
CN(Cc1cnn(C)c1)C(=O)c1cn2ccccc2n1 | 658167 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2ccccc2n1.c16cnn(C)c1.CN34.C35=O.C46 |
CCNC(=O)c1nc2cccnc2n(CC(C)C)c1=O | 874888 | [C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=O] | c15nc2cccnc2n6c1=O.C6C(C)C.C35=O.CC4.N34 |
O=C(NCC(=O)N1CCCC1)NCc1nc(-c2ccccc2)cs1 | 1232794 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c18nc9cs1.c19ccccc1.N15CCCC1.C6C5=O.O=C34.N36.N47.C78 |
COC(=O)c1ncn(CC(=O)N(C)Cc2ccccc2F)n1 | 1215855 | [C][O][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][C] | c18ccccc1F.c16ncn7n1.C7C4=O.C36=O.N45C.CO3.C58 |
CC(=O)NCCNC(=O)C1NCCc2ccccc21 | 585196 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C4(=O)C1NCCc2ccccc21.CC3=O.C5C6.N35.N46 |
Cc1nc(CC(=O)Nc2ccc(N3CCOCC3)nc2)cs1 | 388709 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][=C][S][Ring2][Ring1][Branch1] | c16ccc5nc1.Cc1nc7cs1.N15CCOCC1.C7C4=O.N46 |
CCCn1nccc1NC(=O)Cn1nnc(-c2ccccc2)n1 | 1823230 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | n15nccc14.n16nnc7n1.c17ccccc1.C3(=O)C6.CCC5.N34 |
COc1ccc(CNC(=O)NC2CCCCC2C(N)=O)cc1OC | 1023156 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc%10cc16.C18CCCCC19.C34=O.C9(N)=O.CO5.C7%10.N37.N48.O6C |
COCC(C)N1CCN(C(=O)CCn2ccccc2=O)CC1 | 1122636 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring1][P] | N15CCN3CC1.n16ccccc1=O.C3(=O)CC6.C4C5C.CO4 |
CCc1noc(CC)c1CC(=O)N1CCC(C(N)=O)c2ccccc21 | 1330547 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | N13CCC(C(N)=O)c2ccccc21.c14noc5c16.C6C3=O.CC4.C5C |
O=C1CN(c2ncnc3scc(-c4ccc(F)cc4)c23)CCN1 | 174216 | [O][=C][C][N][Branch2][Ring1][O][C][=N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N][C][C][N][Ring2][Ring1][=Branch1] | c15ncnc2scc6c12.O=C1CN5CCN1.c16ccc(F)cc1 |
CN(Cc1nnc2n1CCC2)C(=O)c1cc(F)c(Cl)cc1Cl | 601425 | [C][N][Branch1][=C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c15cc(F)c(Cl)cc1Cl.c16nnc2n1CCC2.CN34.C35=O.C46 |
Cc1cc(C)c(Cn2c(=O)oc3cccnc32)c(C)c1 | 1280280 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | n14c(=O)oc2cccnc21.Cc1cc(C)c5c(C)c1.C45 |
CNC(=O)c1cc(NC(=O)NCc2cnn(C)c2C)ccc1F | 1388471 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][F] | c18cc7ccc1F.c19cnn(C)c1C.C38=O.C45=O.CN3.N47.N56.C69 |
Cc1noc(C)c1S(=O)(=O)N1CCC(Oc2ccccn2)CC1 | 1926269 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | Cc1noc(C)c1S5(=O)=O.N15CCC4CC1.c13ccccn1.O34 |
Cc1c(N(C)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C | 2342 | [C][C][=C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C] | Cc1c4c(=O)n5n1C.c15ccccc1.S3(C)(=O)=O.N34C |
COC(=O)NCCOC(=O)c1cn(C)nc1C(C)(C)C | 1429564 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c17cn(C)nc18.C8(C)(C)C.C24=O.C6C5.C37=O.CO2.N46.O35 |
NS(=O)(=O)CCn1nnc(-c2cccc(C(F)(F)F)c2)n1 | 1158075 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c15cccc4c1.NS(=O)(=O)CC3.n13nnc5n1.C4(F)(F)F |
O=S1(=O)N=C(NCCc2nnc3n2CCCCC3)c2ccccc21 | 1701283 | [O][=S][=Branch1][C][=O][N][=C][Branch2][Ring1][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=S1(=O)N=C(N4)c2ccccc21.c15nnc2n1CCCCC2.C4C5 |
CCN(CCC#N)C(=O)CNc1cc(F)ccc1C | 1312678 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c16cc(F)ccc1C.C4CC#N.C2(=O)C5.N234.CC3.N56 |
Cc1noc(C)c1CCC(=O)N1CCCC1c1cccs1 | 172898 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cc1noc(C)c13.N12CCCC14.C3CC2=O.c14cccs1 |
Cc1nc(CC(=O)NC(c2ccc(F)cc2)C2CCCO2)cs1 | 766184 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][=C][S][Ring2][Ring1][=Branch1] | c17ccc(F)cc1.Cc1nc6cs1.C15CCCO1.C6C3=O.C457.N34 |
NC(=O)CNC(=O)C1c2ccccc2Oc2ccccc21 | 166535 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C3(=O)C1c2ccccc2Oc2ccccc21.NC(=O)C4.N34 |
COC(=O)CCN(C(=O)c1scnc1C1CC1)C1CCOCC1 | 1355584 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1] | c16scnc17.C15CCOCC1.C2(=O)CC4.N345.C36=O.C17CC1.CO2 |
CC(C)CNC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 | 131590 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | c17ccc(S6(=O)=O)cc1.c18ccco1.CC(C)C4.C37=O.N34.N56.C58 |
CC1CN(CC(=O)NCc2ccc(Cl)cc2)CC(C)O1 | 235665 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c16ccc(Cl)cc1.C4C3=O.N35.C56 |
C=CCN(Cc1cccs1)C(=O)Cc1ccc[nH]1 | 1375136 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15cccs1.c16ccc[nH]1.C2(=O)C6.C=CC3.N234.C45 |
COc1cccc(NC(=O)COC(=O)c2cc(F)cc(F)c2)c1 | 148855 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c18cc(F)cc(F)c1.c16cccc7c1.C4(=O)C5.C38=O.CO6.N47.O35 |
O=C(Nc1ccncc1)Nc1ccc2c(c1)OCCO2 | 666075 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccncc1.O=C34.N35.N46 |
Cc1ccc(NC(=O)Cc2nnc(-c3ccc4ncccc4c3)o2)cc1 | 870786 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | c18ccc2ncccc2c1.Cc1ccc6cc1.c17nnc8o1.C5(=O)C7.N56 |
COc1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1 | 17747 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c13ccc4c(S5(=O)=O)c1.N15CC(C)CC(C)C1.CO3.O4C |
Cn1ccsc1=NC(=O)c1ccc(OCC(N)=O)cc1 | 731752 | [C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | Cn1ccsc1=NC4=O.c14ccc3cc1.C2C(N)=O.O23 |
O=C(NC1CCCCC1)c1ccc(NCc2noc(C3CC3)n2)cc1 | 1902575 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][S] | c18ccc6cc1.C17CCCCC1.c19noc%10n1.O=C48.C1%10CC1.N47.N56.C59 |
CCN(Cc1ccoc1)C(=O)NCc1cnn(Cc2ccccc2)c1 | 1089274 | [C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | c1%10cnn8c1.c1%11ccccc1.c19ccoc1.N356.C34=O.CC5.C69.N47.C7%10.C8%11 |
CCCc1cc(=O)n(CC(=O)NCc2cccnc2)cn1 | 506086 | [C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][C] | c16cc(=O)n5cn1.c17cccnc1.C5C3=O.CCC6.N34.C47 |
CC(C)(O)CNC(=O)c1ccc(-c2nc3ccccc3s2)o1 | 1022282 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C] | c17nc2ccccc2s1.c16ccc7o1.CC(C)(O)C5.C46=O.N45 |
CC(C)C(=O)NCCN(C)C(=O)c1ccc(Br)c(O)c1 | 1428547 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2] | c16ccc(Br)c(O)c1.CC(C)C2=O.C4C5.N35C.C36=O.N24 |
Cc1cccc(C(C#N)CC(=O)Nc2ccc(C#N)cc2)c1 | 788997 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14ccc(C#N)cc1.Cc1cccc5c1.C5(C#N)CC3=O.N34 |
COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCC2)cc1 | 281818 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)nc1n2CCCC1.c15ccc8cc1.C47=O.CO5.C68.N46 |
CCNC(=O)NC1CN(C(C)c2ncc(C(C)(C)C)o2)CC1OC | 1458288 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][Ring1][S][O][C] | C18CN7CC15.c19ncc%10o1.C%10(C)(C)C.C34=O.C79C.CC6.N36.N48.O5C |
O=C(COc1ccc2c(c1)OCO2)Nc1ccc(Cl)cn1 | 92548 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccc2c(c1)OCO2.c16ccc(Cl)cn1.O=C3C4.O45.N36 |
CCN(C(=O)CNC(=O)NC)C1CCN(c2ccccc2)C1=O | 1337147 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C18CCN9C1=O.c19ccccc1.C3(=O)C7.N368.C45=O.CC6.N47.N5C |
CCCN(C)C(=O)C(C)NS(=O)(=O)c1ccc(C)cc1 | 696113 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1.C2(=O)C4C.CCC3.N23C.N45 |
c1ccc(CSc2nnc(N3CCCC3)n2C2CC2)cc1 | 751737 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c18nnc5n17.c1ccc6cc1.N15CCCC1.C17CC1.C46.S48 |
Cc1noc(C)c1CCC(=O)NCCc1ccc(C(F)(F)F)cc1 | 1801572 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cc1noc(C)c14.c15ccc6cc1.C4CC2=O.C6(F)(F)F.C3C5.N23 |
Cc1occc1C(=O)Nc1ccc(-c2nncn2C)cc1 | 1702140 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N] | c14ccc6cc1.Cc1occc15.c16nncn1C.C35=O.N34 |
COc1cc(OC)cc(C(=O)N2CCOCC2CC(C)C)c1 | 1692243 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c14cc5cc6c1.N13CCOCC17.C7C(C)C.C36=O.CO4.O5C |
Cc1nc(C(=O)N2CCCCCC2c2ccncc2)cs1 | 931421 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | N13CCCCCC15.Cc1nc4cs1.c15ccncc1.C34=O |
O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1O | 1592530 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | N14CCc2ccccc21.c16ccccc1O.C5C4=O.O=C36.O35 |
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(N)=O | 32211 | [C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][O][C][C][Branch1][C][N][=O] | Cc1cc(S5(=O)=O)ccc13.C4C(C)C.C2C(N)=O.N45.O23 |
O=C(Cn1ccccc1=O)NCc1ccnc(OCC2CC2)c1 | 909242 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O] | n17ccccc1=O.c19ccnc5c1.O=C3C7.C18CC1.N36.C69.O45.C48 |
C=CCCCN(C)C(=O)c1cccc(-n2cccc2)c1 | 1119782 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c15cccc6c1.C=CCCC4.n16cccc1.N34C.C35=O |
NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2O)cc1 | 1186791 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc6cc1.c15ccc(Cl)cc1O.C35=O.C46.N34 |
COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCCC2)cn1 | 1607891 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | c14ccc7cn1.c18ccccc16.N16CCCCC1.C37=O.N35C.CO4.C58 |
Cc1ccccc1CN1CCN(C(=O)c2ccn(C(C)(C)C)c2)CC1 | 1722258 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring1][P] | Cc1ccccc17.N14CCN3CC1.c15ccn6c1.C6(C)(C)C.C35=O.C47 |
O=C1CCC(C(=O)N2CCC(OCCCc3ccccc3)C2)N1 | 1357260 | [O][=C][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][Ring2][Ring1][=Branch1] | O=C1CCC7N1.N14CCC6C1.c18ccccc1.C5CC8.C47=O.O56 |
COCc1nc(CCOc2ccc(C)cc2)sc1C(C)=O | 1243420 | [C][O][C][C][N][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][=Ring1][#C][C][Branch1][C][C][=O] | c17nc8sc16.c15ccc(C)cc1.C8C4.C6(C)=O.CO3.C37.O45 |
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