SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)n1ccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 | 49997 | [N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][S] | C2C(O)(C(F)(F)F)C(F)(F)F.NC(=O)n1ccc2n1 |
Cc1nn(C)c(C)c1OS(=O)(=O)c1cccc(F)c1 | 1428202 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O2S(=O)(=O)c1cccc(F)c1.Cc1nn(C)c(C)c12 |
Cc1ccccc1CN(C)S(=O)(=O)c1cnc2c(c1)c(C)nn2C | 1848514 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | S4(=O)(=O)c1cnc2c(c1)c(C)nn2C.Cc1ccccc15.N34C.C35 |
CN1CC(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)CC1=O | 1683986 | [C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1][=O] | c17c[nH]c2ncccc12.CN1CC6CC1=O.N15CCC7CC1.C56=O |
CCC(C)NC(=O)CCNC(=O)N1CCc2sccc2C1 | 776000 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2sccc2C1.C3(=O)CC7.CCC6C.C45=O.N36.N47 |
COc1ccc2nnc(CCCC(=O)Nc3ccccc3F)n2n1 | 971765 | [C][O][C][C][=C][C][=N][N][=C][Branch2][Ring1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1] | c15ccc2nnc7n2n1.c16ccccc1F.C7CCC4=O.CO5.N46 |
NC(=O)CCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 | 578840 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][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.NC(=O)CCC3.C24=O.N23 |
CC1Cc2c(NC(=O)Cc3ccccc3)nn(C)c2NC1=O | 465491 | [C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][S][N][C][Ring2][Ring1][Ring2][=O] | CC1Cc2c5nn(C)c2NC1=O.c16ccccc1.C4(=O)C6.N45 |
Cc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)c(F)c1 | 212858 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | n16cnc2c(cnn2C)c1=O.Cc1ccc5c(F)c1.C4(=O)C6.N45 |
CCOc1cc2c(cc1O)C(CNC(C)=O)NCC2 | 1268031 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][N][C][C][Ring1][=C] | c15cc2c(cc1O)C(C6)NCC2.C3(C)=O.CC4.O45.N36 |
CC(=O)N(Cc1ccc(NC(=O)Cc2ccc[nH]2)cc1)C(C)C | 1376881 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][#C][C][Branch1][C][C][C] | c19ccc7cc1.c18ccc[nH]1.C4(=O)C8.CC3=O.N356.C6(C)C.C59.N47 |
CCCn1ncc(-c2ccccc2OCC)c(CO)c1=O | 1142901 | [C][C][C][N][N][=C][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Ring1][C][O][C][Ring1][P][=O] | n15ncc7c6c1=O.c17ccccc14.CCC5.O34.C3C.C6O |
Cc1ccc(NC(=O)NCc2ccnc(OC3CCC3)c2)s1 | 1342390 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][S][Ring2][Ring1][Branch1] | c1%10ccnc6c1.Cc1ccc9s1.C17CCC1.C45=O.N49.N58.C8%10.O67 |
O=C(c1ccc(OCC(F)F)nc1)N1CCCCCC1 | 1377942 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | c15ccc4nc1.N12CCCCCC1.C3C(F)F.O=C25.O34 |
COCCCNC(=O)c1c(N)oc2cc(OC)ccc2c1=O | 105351 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | c17c(N)oc2cc5ccc2c1=O.C4CC6.C37=O.CO4.N36.O5C |
CCC(C)NC(=O)C(C)Oc1cccc(OC)c1 | 219640 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c14cccc5c1.C2(=O)C3C.CCC6C.N26.O34.O5C |
CC(=O)Nc1nc2cc(NC(=O)c3ccncc3)ccc2s1 | 1634153 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][S][Ring2][Ring1][C] | c16nc2cc7ccc2s1.c18ccncc1.CC4=O.C58=O.N46.N57 |
Cn1cccc1C(=O)N1CCN2CC(Oc3cncnc3)CC2C1 | 1750691 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][S] | N14CCN2CC5CC2C1.Cn1cccc17.c16cncnc1.C47=O.O56 |
COCCC(=O)Nc1c[nH]cc(Br)c1=O | 1372863 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O] | c14c[nH]cc(Br)c1=O.C3CC2=O.CO3.N24 |
COc1ccc2c(c1OC)C(c1ncccn1)NCC2 | 1268079 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][Ring1][#C] | c13ccc2c(c14)C(c1ncccn1)NCC2.CO3.O4C |
O=C(c1cnc(C2CCCO2)s1)N1CCN(C2CCCC2)CC1 | 1343478 | [O][=C][Branch1][P][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O] | N13CCN4CC1.c15cnc6s1.C16CCCO1.C14CCCC1.O=C35 |
Cc1ccc(NC(=O)Nc2ccc(C)c(-n3cnnn3)c2)cc1 | 1231639 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c17ccc(C)c8c1.Cc1ccc6cc1.n18cnnn1.C45=O.N46.N57 |
Cc1cccc2nc(C(=O)N3CCCC3Cn3cccn3)cn12 | 990178 | [C][C][=C][C][=C][C][=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][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2nc5cn12.N14CCCC17.n16cccn1.C45=O.C67 |
CCc1cnc(CNC(=O)Nc2cc(-c3ncco3)ccc2C)s1 | 1324100 | [C][C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][S][Ring2][Ring1][=Branch1] | c17cc%10ccc1C.c18cnc9s1.c1%10ncco1.C45=O.CC8.C69.N46.N57 |
O=C(COCC1CC1)NCCC(=O)N1CCCCC1 | 1224886 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N13CCCCC1.C6CC3=O.O=C2C4.C17CC1.O45.C57.N26 |
Cc1cccc(NC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c1 | 231238 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1cccc6c1.C17CCCN5C1.c18ccc(F)cc1.C47=O.C58=O.N46 |
COc1ccc(Cl)cc1C(=O)Nc1nc(C)cs1 | 80278 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c13ccc(Cl)cc15.c14nc(C)cs1.C25=O.CO3.N24 |
CCC(C)C(=O)NCc1ccccc1Cn1cncn1 | 438585 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccccc16.CCC(C)C2=O.n14cncn1.N23.C35.C46 |
Cc1nn2c(CNC(=O)c3cnccn3)c(C)nc2s1 | 870999 | [C][C][=N][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][C][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1nn2c7c(C)nc2s1.c16cnccn1.C46=O.C57.N45 |
Cc1nc(CCNC(=O)C2CC2c2ccco2)cs1 | 684780 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring2][Ring1][C] | Cc1nc6cs1.c17ccco1.C15CC17.C6C4.C35=O.N34 |
COCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 | 110588 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c18ccc(C#N)cc1.c17ccc6cc1.C36=O.CO4.C47.O35.C58 |
OC(CNCc1ccc(-n2cccn2)cc1)c1ccco1 | 1210777 | [O][C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c16ccc7cc1.n17cccn1.c15ccco1.OC5C3.N34.C46 |
CCCC(=O)N1CCCC1C(=O)N(C)c1nc(C)cs1 | 1163508 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | N12CCCC15.c14nc(C)cs1.CCCC2=O.C35=O.N34C |
CC1c2cccn2CCN1CC(=O)NCCOc1ccccc1 | 370835 | [C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1c2cccn2CCN16.c15ccccc1.C6C3=O.C7C4.N37.O45 |
Cn1cc2c(n1)C(COc1cccnc1)CN(C(=O)N1CCCC1)C2 | 1511839 | [C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | Cn1cc2c(n1)C(C5)CN3C2.c16cccnc1.N14CCCC1.C34=O.O56 |
Cc1ccc(-c2cc(N3CCC(C(=O)NC(C)C)CC3)ncn2)cc1 | 463806 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c18cc6ncn1.N16CCC7CC1.C47=O.C5(C)C.N45 |
O=C(c1ccsc1)N1CC2COCC2(Cc2nnc(C3CC3)o2)C1 | 1513549 | [O][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][C][Ring1][P] | N14CC2COCC27C1.c16nnc8o1.c15ccsc1.O=C45.C18CC1.C67 |
CCOc1ccccc1C(O)c1cccc(OC)c1 | 552617 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c13ccccc15.c16cccc4c1.C56O.CC2.O23.O4C |
CC(C)N(C)C(=O)NCc1csc(C(C)(C)C)n1 | 1291445 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] | c16csc7n1.C7(C)(C)C.CC4C.N24C.C23=O.N35.C56 |
O=C(NCc1cn2ccccc2n1)NCC1COc2ccccc2O1 | 599297 | [O][=C][Branch1][S][N][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COc2ccccc2O1.c18cn2ccccc2n1.O=C34.N35.C58.N46.C67 |
O=C(CC1CCCC1)N1CCN(C(=O)C2CCCC2)CC1 | 1641957 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.C16CCCC1.C15CCCC1.O=C3C6.C45=O |
COC(=O)Cn1c(-c2ccncc2)nc2cccc(F)c21 | 1104086 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][S] | n14c5nc2cccc(F)c21.c15ccncc1.C3(=O)C4.CO3 |
COc1ccc(NC(=O)NC(CCO)c2ccccc2)cc1Cl | 1163806 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | c15ccc7cc1Cl.c18ccccc1.C68CCO.C34=O.CO5.N37.N46 |
CC(C)CC(CO)NC(=O)c1nc(C(C)C)ncc1Cl | 718770 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][Cl] | c14nc5ncc1Cl.CC(C)CC3CO.C24=O.C5(C)C.N23 |
CC(=O)N1CCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1 | 1624906 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | N14CCN5CC1.c18ccc9cc1.c17ccccc1.CC4=O.C58=O.C69.O67 |
O=C(Cn1nc(-c2cccs2)oc1=O)c1ccc2ccccc2c1 | 287022 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c13ccc2ccccc2c1.n14nc5oc1=O.c15cccs1.O=C3C4 |
Nc1c(-c2ccccn2)nsc1C(=O)NCCN1CCOCC1 | 867601 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Nc1c7nsc16.c17ccccn1.N15CCOCC1.C36=O.C4C5.N34 |
CC(C)c1nn2c(CO)c(-c3ccc(N(C)C)cc3)nc2s1 | 844674 | [C][C][Branch1][C][C][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c15nn2c6c7nc2s1.c17ccc4cc1.CC5C.N4(C)C.C6O |
COc1cccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)c1 | 1811610 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | N16CCc2ccccc21.c17cccc9c1.C8(C)C6=O.C45=O.CO7.N49.N58 |
COc1ccc2c(c1)CCCN2C(=O)Cn1ccc(C(F)(F)F)n1 | 516870 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] | c14ccc2c(c1)CCCN23.n15ccc6n1.C3(=O)C5.C6(F)(F)F.CO4 |
O=C(Nc1cc2c(cc1Cl)OCCO2)NC(C1CC1)C1CC1 | 587722 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c16cc2c(cc1Cl)OCCO2.O=C34.C578.C17CC1.C18CC1.N36.N45 |
COc1cccc2cc(C(C)NC(=O)c3cnccn3)oc12 | 379598 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2cc8oc12.c17cnccn1.C68C.C47=O.CO5.N46 |
CCOC(=O)CN(C)C(=O)c1cc2c(s1)CCC2 | 1824220 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c17cc2c(s1)CCC2.C3(=O)C6.N46C.C47=O.CC5.O35 |
NC(=O)COc1ccccc1-c1nc2ccc(F)cc2[nH]1 | 758904 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2ccc(F)cc2[nH]1.c14ccccc15.NC(=O)C3.O34 |
COc1ccccc1C(=O)NCCC(=O)NCc1cccs1 | 244322 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc17.C5CC3=O.c18cccs1.C27=O.CO4.N25.N36.C68 |
CC(C)(CNC(=O)NCC#Cc1cccc(C(F)(F)F)c1)C(N)=O | 1220094 | [C][C][Branch1][C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][C][N][=O] | C5C#Cc1cccc6c1.CC(C)(C4)C(N)=O.C6(F)(F)F.C23=O.N24.N35 |
Cn1c(SCc2ccn(C)c(=O)c2)nnc1-c1ccc(Cl)cc1 | 564990 | [C][N][C][Branch1][P][S][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][=N][N][=C][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccn(C)c(=O)c1.Cn1c5nnc16.c16ccc(Cl)cc1.S35.C34 |
COc1cc2ncn(-c3ncccc3C#N)c2cc1OC | 1100793 | [C][O][C][=C][C][N][=C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2ncn6c2cc15.c16ncccc1C#N.CO4.O5C |
Cc1cc(C)c(NC(=O)CC(C#N)c2ccccc2)c(C)c1 | 789183 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.C3(=O)CC5C#N.c15ccccc1.N34 |
O=c1c2cc3ccccc3cc2nnn1-c1ccccc1 | 125392 | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2cc3ccccc3cc2nnn14.c14ccccc1 |
COC(=O)NCCC(=O)N(C)C(C)Cc1ccc(Cl)cc1 | 1118876 | [C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.C5CC4=O.C6(C)C7.C23=O.N46C.CO2.N35 |
CCOc1ccc(C(=O)NC(C)C)cc1OCC | 33346 | [C][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][O][C][C] | c15ccc8cc16.C28=O.C7(C)C.CC3.O35.N27.O46.C4C |
CNS(=O)(=O)c1ccc(C(C)NCCc2scnc2C)cc1 | 1538309 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][Branch1][C][C][N][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][P] | S5(=O)(=O)c1ccc7cc1.c16scnc1C.C37C.C4C6.CN5.N34 |
CC(NS(=O)(=O)c1cc(N)c(F)cc1F)C(N)=O | 1636506 | [C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][Branch1][C][N][=O] | S3(=O)(=O)c1cc(N)c(F)cc1F.CC2C(N)=O.N23 |
Cc1cc(CN(C)C(=O)CNC(=O)c2cccs2)no1 | 1631106 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring2][Ring1][Ring1] | Cc1cc8no1.c17cccs1.C3(=O)C6.N35C.C47=O.C58.N46 |
CC1CN(C(=O)C(C)Oc2cccc(F)c2)CC(C)O1 | 710412 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN3CC(C)O1.c15cccc(F)c1.C3(=O)C4C.O45 |
CC(C)n1nccc1NC(=O)N(C)Cc1ccccn1 | 673768 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n16nccc15.c17ccccn1.CC6C.C23=O.N34C.N25.C47 |
O=C(c1ccnnc1)N1CCc2ncnc(NC3CCC3)c2CC1 | 1929981 | [O][=C][Branch1][=Branch2][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][C][Ring1][S] | N14CCc2ncnc5c2CC1.c17ccnnc1.C16CCC1.O=C47.N56 |
COc1ccc(Cl)cc1S(=O)(=O)NCC(O)c1ccoc1 | 1082404 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1] | c12ccc(Cl)cc1S4(=O)=O.c15ccoc1.C3C5O.CO2.N34 |
COc1ccc(F)cc1NC(=O)C(C)n1cnc2ccccc21 | 1447897 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n16cnc2ccccc21.c14ccc(F)cc15.C3(=O)C6C.CO4.N35 |
COc1ccc2oc(=O)c(C(=O)OCc3ccccc3)cc2c1 | 2374 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2oc(=O)c7cc2c1.c18ccccc1.C47=O.CO6.O45.C58 |
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(=O)C(C)C)CC2)c1C | 267486 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2][C] | c16c(C)[nH]c5c1C.N14CCN3CC1.C3(=O)C(C)C.C5(=O)C4.CC6=O |
CCC(C)Oc1cccc(NC(=O)NCC(=O)NC)c1 | 669143 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Ring1][#C] | c16cccc8c1.CCC5C.C7C4=O.C23=O.O56.N28.N37.N4C |
CC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)c(F)c2)c1 | 59570 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c15cccc(S3(=O)=O)c1.c14ccc(C)c(F)c1.CC5=O.N34 |
Cc1nc(N2CCCC2)cc(N2CCN(C(=O)C(C)(C)C)CC2)n1 | 451069 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Cc1nc4cc5n1.N15CCN3CC1.C3(=O)C(C)(C)C.N14CCCC1 |
C=CCc1ccc(OCC(=O)Nc2cn[nH]c2)c(OC)c1 | 1199151 | [C][=C][C][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c18ccc5c6c1.c17cn[nH]c1.C4C3=O.C=CC8.O45.N37.O6C |
Nc1cc(N)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 | 340739 | [N][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2] | c18nc2ccccc2o1.Nc1cc7cc(N)c1.c16ccc8cc1.C57=O.N56 |
COc1cc2[nH]c(=O)c(-c3ccccc3)c(C3CC3)c2cc1OC | 320872 | [C][O][C][=C][C][NH1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc2[nH]c(=O)c7c6c2cc15.c17ccccc1.C16CC1.CO4.O5C |
OCC1CN(c2nccc(Oc3ccc(F)cc3)n2)C1 | 1926232 | [O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C][C][Ring2][Ring1][C] | c16nccc4n1.c15ccc(F)cc1.C17CN6C1.OC7.O45 |
O=C(NCc1nnc2n1CCCCC2)Nc1ccc2c(c1)CCC2 | 1825082 | [O][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17nnc2n1CCCCC2.c16ccc2c(c1)CCC2.O=C34.N35.C57.N46 |
CC(C)c1cnc(NC(=O)c2ccnc(OC3CCC3)c2)s1 | 1337458 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][S][Ring2][Ring1][Ring1] | c18ccnc5c1.c19cnc7s1.C16CCC1.CC9C.C48=O.N47.O56 |
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc2cn[nH]c12 | 390732 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c14cccc2cn[nH]c12.Cc1nn6c(C)c15.c16ccccc1.C5C3=O.N34 |
COc1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1OC | 717367 | [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][O][C] | c14ccc6cc15.N13CC(C)OC(C)C1.C6CC3=O.CO4.O5C |
CCCc1noc(CCC(=O)Nc2cccc(Cl)c2N(C)C)n1 | 819415 | [C][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c14cccc(Cl)c15.c16noc7n1.C7CC3=O.CCC6.N5(C)C.N34 |
O=C(Nc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 | 57358 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.c16ccccc1.c17ccco1.O=C34.C57=O.N36 |
FC(F)(F)c1cccc(OCc2noc(C3CC3)n2)c1 | 852265 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch1][P][O][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][S] | c17cccc5c1.c16noc8n1.FC7(F)F.C18CC1.O45.C46 |
CCOCC1CN(Cc2ccncc2)Cc2nn(C)cc21 | 1926865 | [C][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Ring1][P] | C4C1CN5Cc2nn(C)cc21.c16ccncc1.CC3.O34.C56 |
COc1cc(C(=O)NC(C)c2cccnc2)cc(Cl)c1OC | 435266 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][O][C] | c14cc7cc(Cl)c15.c18cccnc1.C37=O.C68C.CO4.N36.O5C |
CNC(=O)c1ccc(=O)n(CC(=O)NC2CCCC2)c1 | 1848408 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][S] | c16ccc(=O)n7c1.C15CCCC1.C7C4=O.C36=O.CN3.N45 |
CCC(CC)c1cc(C(=O)N(C)CC(C)C)on1 | 999112 | [C][C][C][Branch1][Ring1][C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][O][N][=Ring1][=N] | c15cc4on1.CCC5CC.C3C(C)C.C24=O.N23C |
COc1cc(OC)cc(OC(C)C(=O)NCC(F)(F)F)c1 | 193273 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | c14cc5cc6c1.C3(C)C2=O.C7C(F)(F)F.CO4.O5C.O36.N27 |
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1CC1 | 1691490 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c18ccccc1Cl.c17nnc8o1.CC4C.N345.C36=O.C16CC1.C57 |
Cc1cccc(C)c1NC(=O)CNC(=O)Cn1ccccc1=O | 1780394 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | Cc1cccc(C)c15.n16ccccc1=O.C2(=O)C4.C3(=O)C6.N25.N34 |
O=c1cc(-c2ccccc2)[nH]c(=O)n1Cc1ccccc1 | 119450 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1cc5[nH]c(=O)n13.c15ccccc1.c14ccccc1.C34 |
COC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1 | 179524 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][P] | S5(=O)(=O)c1ccc4cc1.c17csc6n1.C3(=O)C7.CO3.N56.O4C |
O=C1CC(c2nc3ccccc3[nH]2)CN1Cc1cccs1 | 165106 | [O][=C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][N][Ring1][=C][C][C][=C][C][=C][S][Ring1][Branch1] | c16nc2ccccc2[nH]1.O=C1CC6CN14.c15cccs1.C45 |
CCC(=O)Nc1cccc(NCC(=O)Nc2c(C)cc(C)cc2C)c1 | 897226 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c18c(C)cc(C)cc1C.c16cccc7c1.CCC3=O.C5C4=O.N36.N57.N48 |
O=C(Cc1nc(-c2ccccn2)n[nH]1)NCc1ccccc1Cl | 432427 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.c15nc7n[nH]1.c17ccccn1.O=C3C5.N34.C46 |
COc1ccnc(N2CCN(CC(N)=O)CC2)n1 | 1660139 | [C][O][C][=C][C][=N][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][=N][Ring1][S] | c13ccnc5n1.N15CCN4CC1.C4C(N)=O.CO3 |
Cc1n[nH]c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1 | 215835 | [C][C][=N][NH1][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][O][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | N14c2ccccc2NC(=O)C1(C)C.Cc1n[nH]c6n1.C5C4=O.S56 |
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