SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOc1ccc(NC(=O)CNc2ccc(C(=O)N(C)C)cc2)cc1 | 275954 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c19ccc%10cc1.C3(=O)C7.C4%10=O.N4(C)C.CC5.O56.N38.N79 |
O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC1 | 1811542 | [O][=C][Branch2][Ring1][=Branch2][C][C][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][N][C][C][C][Ring1][Ring1] | c18nnc7s1.c15ccccc1.O=C3CC8.C47=O.C16CC1.N45.N36 |
CC(C)CN(CC(N)=O)C(=O)c1ccc(F)cc1 | 498657 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC(C)C3.C4C(N)=O.N234.C25=O |
Cn1cccc1C(O)CNC(=O)c1ccc(C(F)(F)F)cc1 | 1080411 | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c14ccc6cc1.Cn1cccc15.C5(O)C3.C6(F)(F)F.C24=O.N23 |
CC(C)c1nnc(C2CCN(C(=O)c3cccnc3)CC2)o1 | 1640759 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][O][Ring2][Ring1][Ring1] | C17CCN4CC1.c16nnc7o1.c15cccnc1.CC6C.C45=O |
Cc1ccc(NC(=O)c2cc3c(F)cccc3n2C)nc1 | 545898 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][N][=C][Ring2][Ring1][Ring2] | c16cc2c(F)cccc2n1C.Cc1ccc5nc1.C46=O.N45 |
COCc1cc(CNC(=O)Cc2ccc[nH]2)ccc1F | 1376536 | [C][O][C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][S][F] | c17cc8ccc1F.c16ccc[nH]1.C3(=O)C6.CO4.C47.C58.N35 |
CCC1c2ccsc2CCN1C(=O)Nc1cc(C)on1 | 414865 | [C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | CCC1c2ccsc2CCN13.c15cc(C)on1.C34=O.N45 |
CCN1C(=O)CCc2cc(NC(=O)c3ccccc3OC)ccc21 | 294576 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | CCN1C(=O)CCc2cc6ccc21.c17ccccc15.C47=O.N46.O5C |
Nc1ccccc1OCc1cc(-c2ccco2)on1 | 1816621 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | Nc1ccccc14.c15cc6on1.c16ccco1.O34.C35 |
CCC(=O)Oc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 | 99333 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.N15CCN7CC1.c17ccccc1.CCC4=O.C58=O.O46 |
Cc1sc2c(=O)n(-c3ccccc3)cnc2c1C(N)=O | 11968 | [C][C][S][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Ring1][=N][C][=Ring1][S][C][Branch1][C][N][=O] | Cc1sc2c(=O)n5cnc2c14.c15ccccc1.C4(N)=O |
CNC(=O)Cc1noc(-c2cccc(OC)c2F)n1 | 1379727 | [C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=N][Ring1][=C] | c16cccc4c1F.c15noc6n1.C3(=O)C5.CN3.O4C |
CC(C)c1cc(C(=O)N(C)Cc2cc(-c3cccs3)n[nH]2)n(C)n1 | 917906 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c17cc6n(C)n1.c18cc9n[nH]1.c19cccs1.CC7C.C46=O.N45C.C58 |
C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2O)c1 | 1288123 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring1][C] | c17cccc(S5(=O)=O)c1.c16cccc(C)c1O.C=CC4.C37=O.N34.N56 |
COc1cc(Cc2ccc(NC(C)=O)c(OC)c2)ccc1NC(C)=O | 1589331 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring1][N][C][Branch1][C][C][=O] | c15cc9ccc18.c1%10ccc7c6c1.C3(C)=O.C4(C)=O.CO5.C9%10.N37.O6C.N48 |
Cc1nc(N2Cc3cnn(CCO)c3C2)cc(-n2cccn2)n1 | 1861017 | [C][C][=N][C][Branch2][Ring1][C][N][C][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][Ring1][O][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | N14Cc2cnn5c2C1.Cc1nc4cc6n1.n16cccn1.C5CO |
O=C1CCc2cc(C(=O)NCc3ccco3)ccc2N1 | 439358 | [O][=C][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | O=C1CCc2cc6ccc2N1.c17ccco1.C46=O.N45.C57 |
CS(=O)(=O)NCCNC(=O)C1CC1c1ccccc1F | 1210130 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.CS5(=O)=O.C16CC17.C3C4.C26=O.N35.N24 |
COc1cc(NC(=O)N2c3ccccc3CC2C)cc(OC)c1OC | 29931 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | N15c2ccccc2CC1C.c16cc9cc7c18.C45=O.CO6.N49.O7C.O8C |
CCN(CCC#N)C(=O)Cn1cnc2c(cnn2C)c1=O | 740469 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n16cnc2c(cnn2C)c1=O.C5CC#N.C3(=O)C6.N345.CC4 |
CN1CCOC(C(=O)Nc2ccc(Cl)c(Br)c2)C1 | 1304631 | [C][N][C][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P] | c14ccc(Cl)c(Br)c1.CN1CCOC5C1.C35=O.N34 |
CC(C)N(C(=O)Cn1cc(Br)cn1)c1ccccc1 | 822982 | [C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cc(Br)cn1.c14ccccc1.C2(=O)C5.CC3C.N234 |
O=C1NCCN(Cc2ccc(-c3cc[nH]n3)o2)C1c1ccc(F)cc1 | 915859 | [O][=C][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1NCCN4C16.c16ccc(F)cc1.c15ccc7o1.c17cc[nH]n1.C45 |
NC(=O)c1cc(-c2ccccc2)nc(N2CCOCC2)n1 | 1588597 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14cc5nc3n1.c15ccccc1.N13CCOCC1.NC4=O |
CC(C)C(=O)NCCN(C)C(=O)c1c(O)cc(Cl)cc1Cl | 1743425 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c16c(O)cc(Cl)cc1Cl.CC(C)C2=O.C4C5.N35C.C36=O.N24 |
Cc1nn(C)c2c(=O)n(Cc3cccc4ccccc34)nnc12 | 433974 | [C][C][=N][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2c(=O)n5nnc12.c16cccc2ccccc12.C56 |
O=C(NCCCN1CCCC1=O)c1cccc(F)c1F | 746040 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c14cccc(F)c1F.N15CCCC1=O.C3CC5.O=C24.N23 |
Cc1nccn1-c1ncccc1NC(=O)c1cc2ccccc2o1 | 1829805 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16ncccc14.Cc1nccn16.C35=O.N34 |
O=C(COCc1nc(-c2cccnc2)no1)NC1CCCC1 | 1509237 | [O][=C][Branch2][Ring1][Branch1][C][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | c17nc8no1.c18cccnc1.C16CCCC1.O=C3C4.O45.C57.N36 |
CCc1ccc(CNc2cc(C(N)=O)cc(F)c2C)o1 | 1840127 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][C][F][=C][Ring1][#Branch2][C][O][Ring2][Ring1][C] | c14cc5cc(F)c1C.c16ccc7o1.C5(N)=O.CC6.C37.N34 |
O=C(CCn1cnc2sccc2c1=O)NCc1ccoc1 | 1814402 | [O][=C][Branch1][P][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][C][=C][O][C][=Ring1][Branch1] | n15cnc2sccc2c1=O.O=C3CC5.c16ccoc1.N34.C46 |
CCn1nccc1C(=O)Nc1nc2ccc3nc(C)sc3c2s1 | 257092 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][S][Ring1][=N] | c15nc2ccc3nc(C)sc3c2s1.n17nccc16.C46=O.CC7.N45 |
Cc1cc(C(=O)N2CCc3ccccc3C2)c(C)o1 | 278929 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Branch1][C][C][O][Ring2][Ring1][C] | N14CCc2ccccc2C1.Cc1cc5c(C)o1.C45=O |
CC(Oc1ccccc1C#N)C(=O)NCC1CCOC1 | 553496 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | c14ccccc1C#N.CC3C2=O.C16CCOC1.O34.N25.C56 |
COC1(C)CC(NC(=O)c2ccc(F)c(NC(C)=O)c2)C1(C)C | 1049542 | [C][O][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | C15(C)CC7C1(C)C.c18ccc(F)c6c1.C38=O.C4(C)=O.CO5.N37.N46 |
CSc1ccc(C(=O)N2CCC(N(C)c3ccccc3)CC2)o1 | 1270055 | [C][S][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][O][Ring2][Ring1][Branch1] | N14CCC6CC1.c18ccc7o1.c15ccccc1.C47=O.N56C.CS8 |
Nc1ccc2c(NCC3CCOC3c3ccccc3)ncnc2n1 | 1379784 | [N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Nc1ccc2c5ncnc2n1.C16CCOC17.c17ccccc1.N45.C46 |
CCOc1ccc(C)cc1S(=O)(=O)NCC(O)c1cccn1C | 1886793 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][N][Ring1][Branch1][C] | c13ccc(C)cc1S5(=O)=O.c16cccn1C.C4C6O.CC2.O23.N45 |
COC(=O)c1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1 | 1787983 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring2] | N15Cc2ccccc2CC16.c17ccc8cc1.C47=O.C6(N)=O.CO4.C58 |
Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)c2ccc(F)cc2F)n1 | 1705537 | [C][C][=C][C][Branch1][C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Branch2] | Cc1cc(C)c6c4n1.c15ccc(F)cc1F.c16noc(C)n1.C35=O.N34 |
CCCc1cc(C(=O)N2CC(c3cccnc3)C2)[nH]n1 | 1917323 | [C][C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][NH1][N][=Ring1][P] | c16cc5[nH]n1.c17cccnc1.N14CC7C1.CCC6.C45=O |
Cc1cc(C)c(NC(=O)c2cnc(C(C)C)nc2N)c(C)c1 | 1886202 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.c15cnc6nc1N.C35=O.C6(C)C.N34 |
O=C(CCC(=O)Nc1nccs1)Nc1ccc2[nH]c(=O)[nH]c2c1 | 769280 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)[nH]c2c1.O=C3CCC4=O.c15nccs1.N45.N36 |
Cn1ccc(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)n1 | 298214 | [C][N][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][=C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][C][Ring1][N][=N][Ring2][Ring1][Ring2] | C127CC3CC(C)(C1)CC(C)(C3)C2.Cn1ccc6n1.C57=O.N56 |
Cc1cccc2nc(CSc3nnnn3C3CC3)cc(=O)n12 | 169990 | [C][C][=C][C][=C][C][=N][C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccc2nc5cc(=O)n12.c17nnnn16.C16CC1.C45.S47 |
Cc1cccc(C(=O)NCCC(=O)Nc2ccccc2)c1 | 189947 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.c16ccccc1.C5CC4=O.C37=O.N35.N46 |
Cc1ccc(CN(C)C(=O)C(Oc2ccccc2C#N)C(C)C)o1 | 1721683 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | c15ccccc1C#N.C3(=O)C4C(C)C.Cc1ccc7o1.N36C.C67.O45 |
COC(=O)c1ccc(CNC(=O)c2ccccc2O)cc1 | 264250 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][P] | c16ccc8cc1.c17ccccc1O.C36=O.C47=O.CO3.C58.N45 |
CC(C)(C)c1cnc(C(=O)NC2CCCN(c3ncccn3)C2)o1 | 888685 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][O][Ring2][Ring1][Ring2] | C16CCCN5C1.c18cnc7o1.c15ncccn1.CC8(C)C.C47=O.N46 |
CN(C)c1cc(C(=O)N2CCOC(C)(C)C2)ccn1 | 988114 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=N][Ring1][S] | N13CCOC(C)(C)C1.c14cc5ccn1.CN4C.C35=O |
COC(=O)CC1CCCCN1C(=O)C(C)NC(C)=O | 500792 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O] | C16CCCCN13.C3(=O)C5C.C2(=O)C6.C4(C)=O.CO2.N45 |
CCCC(C#N)NC(=O)c1cc2ccc(OCC)cc2[nH]1 | 934484 | [C][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][NH1][Ring1][N] | c17cc2ccc5cc2[nH]1.CCCC6C#N.C37=O.N36.O45.C4C |
Cc1nc(-c2csc(S(=O)(=O)NC3CCCCC3)c2)no1 | 346992 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | c16csc(S4(=O)=O)c1.Cc1nc6no1.C15CCCCC1.N45 |
Cc1ccccc1Cn1cnc(NC(=O)c2ccc(F)cc2)n1 | 63215 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][#C] | Cc1ccccc17.c15ccc(F)cc1.n16cnc4n1.C35=O.C67.N34 |
O=C(NCCC1=CCCCC1)c1ccc(S(=O)(=O)C(F)F)cc1 | 195171 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N] | c14ccc(S(=O)(=O)C(F)F)cc1.C3CC1=CCCCC1.O=C24.N23 |
COc1ccc(C)cc1NC(=O)CSc1nc(C(C)(C)C)n[nH]1 | 179677 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2] | c13ccc(C)cc15.c17nc6n[nH]1.C2(=O)C4.C6(C)(C)C.CO3.N25.S47 |
CC1(C)Oc2cc(CO)ccc2N(Cc2ccccc2)C1=O | 1066488 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | CC1(C)Oc2cc3ccc2N(C4)C1=O.c14ccccc1.C3O |
C=CCN1CCN(C(=O)NC(C)CC)c2cccnc21 | 1680426 | [C][=C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] | N15CCN3c2cccnc21.C6(C)CC.C=CC5.C34=O.N46 |
COc1ccc(CC2(c3ccc(C)cc3)NC(N)=NC2=O)cc1 | 1000844 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | C157NC(N)=NC1=O.c14ccc6cc1.c17ccc(C)cc1.CO4.C56 |
N#Cc1cc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1F | 1888551 | [N][#C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][F] | N#Cc1cc6ccc1F.c18ccc(F)cc1.C34=O.N457.C17CC1.N36.C58 |
O=C(NCCNc1cnccn1)OCC(F)(F)F | 1658547 | [O][=C][Branch1][=N][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17cnccn1.C4C(F)(F)F.O=C23.C5C6.N35.N67.O24 |
O=C(CC1CCCN1C(=O)c1ccc(Cl)cn1)c1ccccc1 | 1283872 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(Cl)cn1.C15CCCN12.c14ccccc1.O=C4C5.C23=O |
NC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1 | 524358 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=C][Ring1][P] | S3(=O)(=O)c1ccc(N)cc1.c15cccc4c1.NC5=O.N34 |
CCSc1ccc(NC(=O)NCC2CCCC2)cn1 | 696498 | [C][C][S][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][S] | c19ccc7cn1.C18CCCC1.C34=O.CC6.S69.N37.N45.C58 |
Cc1cccc(C(=O)NCCNc2ncccc2N)c1 | 977097 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][Ring1] | Cc1cccc7c1.c16ncccc1N.C37=O.C4C5.N34.N56 |
CN(C)c1cccc(OCCOc2ccc(CO)cc2)c1 | 1822323 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][P][O][C][C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c17cccc5c1.c16ccc8cc1.CN7C.C3C4.O35.O46.C8O |
COC(=O)c1nn(C)c(N)c1-c1ccc(OC)c(C)c1 | 555012 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | c14nn(C)c(N)c15.c15ccc3c(C)c1.C24=O.CO2.O3C |
Cc1ccc2nc(SCC(=O)NC(C)(C#N)C3CC3)[nH]c2c1 | 146248 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][C][Ring1][Ring1][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc8[nH]c2c1.C57(C)C#N.C6C4=O.C17CC1.S68.N45 |
COCCn1cc(C(=O)Nc2ccn(C)n2)c2ccccc21 | 784288 | [C][O][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n17cc6c2ccccc21.c15ccn(C)n1.C4C7.C36=O.CO4.N35 |
O=C(c1cccs1)N1CC(OCC2CC2)C2COCC21 | 1510034 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][Branch1][Ring1][=N] | N13CC5C2COCC21.c16cccs1.O=C36.C17CC1.O45.C47 |
COc1c(Cl)cccc1NC(=O)Nc1ccccn1 | 671338 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14c6cccc1Cl.c15ccccn1.C23=O.CO4.N26.N35 |
Cc1cc(N2CCC(C(=O)NCc3ccccc3)C2=O)ccc1F | 454743 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring1][=Branch1][F] | Cc1cc8ccc1F.N18CCC6C1=O.c17ccccc1.C46=O.N45.C57 |
Cc1ccncc1NC(=O)NCCc1nc2ccccc2s1 | 1321611 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.Cc1ccncc16.C34=O.C5C7.N36.N45 |
CCN(C(=O)C(C)Sc1nnc(C2CC2)n1C)c1ccccc1 | 133166 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc8n1C.c16ccccc1.C3(=O)C5C.N346.C18CC1.CC4.S57 |
CCc1nnc(NC(=O)COc2cc(C)on2)s1 | 235262 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][Ring1][S] | c17nnc6s1.c15cc(C)on1.C3(=O)C4.CC7.N36.O45 |
CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3 | 84984 | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][N][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][C][C][C][Branch1][C][C][C][C][Ring1][=N] | c16sc2nc3n(c(=O)c2c1C)CCC(C)CC3.C46=O.CC5.O45 |
CN1C(=O)Cc2cc(OCC(=O)N3CCOCC3)ccc21 | 1011536 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | CN1C(=O)Cc2cc6ccc21.N14CCOCC1.C5C4=O.O56 |
Cc1cc(C)n2nc(S(=O)(=O)NCc3ccccc3)nc2n1 | 1585208 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(S5(=O)=O)nc2n1.c16ccccc1.N45.C46 |
CN(CCC#N)C(=O)c1cc(Br)ccc1O | 1189365 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O] | c14cc(Br)ccc1O.C3CC#N.CN23.C24=O |
N#Cc1nncn1CC(=O)Nc1ccccc1Sc1ccccc1 | 737457 | [N][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1nncn14.c13ccccc15.c16ccccc1.C4C2=O.N23.S56 |
COc1ccc(NC(=O)COC(=O)C2CC3C=CC2C3)cc1 | 103531 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc8cc1.C19CC2C=CC1C2.C5(=O)C6.C49=O.CO7.N58.O46 |
CC(C)c1nc2ccccc2n1C1CCCCC1O | 865405 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O] | c13nc2ccccc2n14.C14CCCCC1O.CC3C |
CCCOc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | 54524 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | c16c[nH]c(=O)[nH]c1=O.c15ccc7cc1.CCC4.C37=O.O45.N36 |
O=C1CC(C2CCN(C(=O)c3cscn3)CC2)Oc2ccccc21 | 1024778 | [O][=C][C][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1CC6Oc2ccccc21.C16CCN4CC1.c15cscn1.C45=O |
Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)CO2 | 1763714 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][O][Ring2][Ring1][C] | Cc1ccc2c(c1)N(CCC3=O)C(=O)CO2.C14CCCC1.N34 |
CC1CCCCC1NC(=O)Cn1nnc(-c2ccccc2)n1 | 174593 | [C][C][C][C][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] | CC1CCCCC14.n15nnc6n1.c16ccccc1.C3(=O)C5.N34 |
CC(=O)Nc1nc2c(C)cc(NC(=O)c3ccccc3F)cc2s1 | 444956 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c16nc2c(C)cc7cc2s1.c18ccccc1F.CC4=O.C58=O.N46.N57 |
O=C(c1ccco1)N1CCC2C(COC2Cc2nnc(C3CC3)o2)C1 | 1513065 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch2][Ring1][Branch1][C][O][C][Ring1][Branch1][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring2][Ring1][C] | N14CCC2C(COC26)C1.c17nnc8o1.c15ccco1.O=C45.C18CC1.C67 |
O=C(CNC(=O)c1ccsc1)Nc1ncc(-c2ccccc2)s1 | 755624 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ncc8s1.c18ccccc1.c17ccsc1.O=C3C5.C47=O.N45.N36 |
CCC(C)NC(=O)CCCn1c(=O)oc2ccccc21 | 349731 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.C3(=O)CCC5.CCC4C.N34 |
Cc1cnn(CC2CN(Cc3nc(-c4ccco4)oc3C)CCO2)c1 | 935039 | [C][C][C][=N][N][Branch2][Ring1][S][C][C][C][N][Branch2][Ring1][Ring1][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][C][O][Ring2][Ring1][C][C][=Ring2][Ring1][Branch2] | C17CN5CCO1.c18nc9oc1C.Cc1cnn6c1.c19ccco1.C67.C58 |
CNC(=O)c1cccc(OS(=O)(=O)c2cc(C)ccc2C)c1 | 410482 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | O4S(=O)(=O)c1cc(C)ccc1C.c15cccc4c1.C35=O.CN3 |
Cc1ccc(OCC(=O)NCc2nncn2C)cc1C | 531510 | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc5cc1C.c17nncn1C.C4C3=O.O45.N36.C67 |
CCCc1cc(Br)c2c(c1)N(C)C(=O)CC(C)O2 | 847424 | [C][C][C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][O][Ring1][O] | c13cc(Br)c2c(c1)N(C)C(=O)CC(C)O2.CCC3 |
CCC(NC(=O)CCc1ccncc1)c1ncc[nH]1 | 1552031 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | c15ccncc1.C2(=O)CC5.c14ncc[nH]1.CCC34.N23 |
O=S(=O)(NCc1ccccc1)NCc1noc(-c2ccco2)n1 | 1006067 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | O=S(=O)(N3)N4.c16ccccc1.c15noc7n1.c17ccco1.C36.C45 |
Cn1cnc2cc(OC(=O)CSc3nc4ccccc4o3)ccc21 | 968186 | [C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1cnc2cc6ccc21.c18nc2ccccc2o1.C5(=O)C7.O56.S78 |
NC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1 | 1841698 | [N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc9cc1.c18cccnc1.C5C4=O.NC3=O.N35.N47.S69.C68 |
CN(C)C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12 | 461652 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | c15nnc2c(n1)[nH]c1ccc(F)cc12.C3(=O)C4.CN3C.S45 |
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