SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CNC(=O)C1CCN(C(=O)C2CC2)CC1)OCc1ccccc1 | 1625642 | [O][=C][Branch2][Ring1][#Branch2][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][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C18CCN5CC1.c1%10ccccc1.O=C3C7.C48=O.C59=O.C19CC1.N47.O36.C6%10 |
CC(C)n1cnc(-c2cc(C(=O)NC3CC3)c3ccccn23)c1 | 1497346 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cc6c2ccccn12.n17cnc8c1.CC7C.C46=O.C15CC1.N45 |
CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1 | 111372 | [C][C][Branch1][C][C][C][N][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][C] | c16nc3nc7n1.c14ccc(=O)n(C)n1.CC(C)C5.N7(C)C.N56.O34 |
COc1ccsc1C(=O)Nc1ccccc1CN(C)C(C)=O | 1197799 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][C][C][=O] | c16ccccc18.c14ccsc17.C27=O.N35C.C3(C)=O.CO4.N26.C58 |
CCc1nnc(NC(=O)CCc2ccc(C)o2)s1 | 60082 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][S][Ring1][S] | c15nnc4s1.c16ccc(C)o1.C3(=O)CC6.CC5.N34 |
CCCS(=O)(=O)N1CC2CCN(c3cncnc3)C(=O)C2C1 | 1496394 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][C][Ring1][S] | N14CC2CCN5C(=O)C2C1.CCCS4(=O)=O.c15cncnc1 |
Cc1nc(NC2CC2)sc1C(=O)NCC(C)C | 476175 | [C][C][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | Cc1nc5sc17.C4C(C)C.C16CC1.C37=O.N56.N34 |
CN(Cc1nccn1C(F)F)C(=O)C1COc2ccc(F)cc2C1 | 1381621 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.c17nccn16.CN34.C6(F)F.C35=O.C47 |
CC(Sc1ccccc1)C(=O)N1CCN(c2nccs2)CC1 | 748070 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CCN5CC1.c16ccccc1.CC4C3=O.c15nccs1.S46 |
COc1cc(OC)cc(C(=O)NCC(O)c2ccccc2)c1 | 712639 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14cc5cc7c1.c18ccccc1.C6C8O.C37=O.CO4.O5C.N36 |
NC(=O)c1ccc(C(=O)N(Cc2ccccc2)C2CCCCC2)nc1 | 1871741 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1] | c17ccc6nc1.c18ccccc1.C15CCCCC1.NC7=O.C36=O.N345.C48 |
O=C(NCC(O)c1ccccc1)c1c(F)cccc1Cl | 459845 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.c15ccccc1.C3C5O.O=C24.N23 |
Cc1cc(NC(=O)Cn2nc(C)c(Cl)c2C)c2ccccc2n1 | 396858 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc4c2ccccc2n1.n15nc(C)c(Cl)c1C.C3(=O)C5.N34 |
Cc1cccc(NC(=O)CCNS(=O)(=O)Cc2ccccc2)n1 | 802972 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.c17ccccc1.C3(=O)CC4.S5(=O)(=O)C7.N36.N45 |
COc1ccccc1C1CC1C(=O)N1CCCC(n2cncn2)C1 | 1010677 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O] | c14ccccc17.N13CCCC6C1.n16cncn1.C17CC15.C35=O.CO4 |
O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1 | 75429 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P] | c16cc2ccccc2o1.N14CCN5CC1.c17ccccc1.O=C47.C56=O |
Cc1csc(-c2cccc(NC(=O)N3CCCC3CO)c2)n1 | 997457 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c18cccc6c1.Cc1csc8n1.N15CCCC17.C45=O.N46.C7O |
O=C(COc1ccccc1)NCC#CCOc1ccc2c(c1)OCO2 | 1399579 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccccc1.C8C#CC5.O=C3C4.O46.N38.O57 |
COc1cccc(NC(=O)CC2C(=O)N=C3Nc4ccccc4N32)c1 | 323751 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=N][=C][Ring2][Ring1][#Branch1] | C18C(=O)N=C2Nc3ccccc3N21.c16cccc7c1.C5(=O)C8.CO6.N57 |
CC(C)c1csc(NC(=O)Cc2cccc(O)c2)n1 | 674785 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][Ring1][S] | c16cccc(O)c1.c15csc4n1.C3(=O)C6.CC5C.N34 |
NC(=O)c1cccc(OCCC(=O)NC2(c3cccc(F)c3)CC2)c1 | 1238453 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c18cccc6c1.c19cccc(F)c1.C5CC4=O.C179CC1.NC8=O.O56.N47 |
CCCNC(=O)c1ccc2nc3c(nc2c1)C1CCC3C1 | 514728 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=Branch1][Branch2][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][C][Ring1][Branch1] | c16ccc2nc3c(nc2c1)C1CCC3C1.CCC5.C46=O.N45 |
CCCc1cc(C(=O)NCC(=O)N2CCCC2)sc1C | 1198349 | [C][C][C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][=Ring1][S][C] | c17cc6sc1C.N14CCCC1.C5C4=O.CCC7.C36=O.N35 |
Cc1ccc(CN(C(=O)CN2CCOCC2C2CC2)C2CC2)o1 | 1374001 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | N15CCOCC18.Cc1ccc7o1.C3(=O)C5.N346.C18CC1.C16CC1.C47 |
Cn1cc(C(O)CNC(=O)c2ccc3ccccc3c2)c2ccccc21 | 1520992 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1cc7c2ccccc21.c16ccc2ccccc2c1.C7(O)C5.C46=O.N45 |
COC(=O)C1(NC(=O)C2COc3ccc(F)cc3C2)CCCCC1 | 1384782 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2] | C18COc2ccc(F)cc2C1.C167CCCCC1.C47=O.C58=O.CO4.N56 |
COCCn1cc(NC(=O)Nc2c(C)cccc2C)c2ccccc21 | 111015 | [C][O][C][C][N][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n18cc6c2ccccc21.c17c(C)cccc1C.C5C8.C34=O.CO5.N36.N47 |
CC(C)N(CCO)S(=O)(=O)c1cccc(Br)c1 | 453457 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | S4(=O)(=O)c1cccc(Br)c1.CC2C.N234.C3CO |
CCc1ccc(NC(=O)NCc2ccncc2)cc1 | 137667 | [C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18ccncc1.C34=O.CC7.N36.N45.C58 |
O=C(c1cccs1)N1CCC(c2nnc3n2CCC3)CC1 | 629181 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c16nnc2n1CCC2.N14CCC6CC1.c15cccs1.O=C45 |
Cc1nc(CCNC(=O)C(C)NC(=O)C2CCCC2)cs1 | 801376 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][S][Ring2][Ring1][Ring2] | Cc1nc8cs1.C3(=O)C6C.C17CCCC1.C8C5.C47=O.N35.N46 |
CCS(=O)(=O)NCCNC(=O)C1(c2ccc(F)cc2)CC1 | 415816 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c18ccc(F)cc1.CCS6(=O)=O.C178CC1.C4C5.C37=O.N46.N35 |
CCC(CC)c1nnc(NC(=O)COc2cccc(C)c2)s1 | 1787398 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Ring1][P] | c15cccc(C)c1.c17nnc6s1.CCC7CC.C3(=O)C4.N36.O45 |
CNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 | 23402 | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.c16cccc3c1.C2(=O)C4.N456.CN2.O3C |
CCc1nc2cc(NC(=O)C(C)n3cncn3)ccc2o1 | 796409 | [C][C][C][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | c17nc2cc5ccc2o1.C4(=O)C6C.n16cncn1.CC7.N45 |
Cc1cnc2c(c1)nc(-c1ccccc1C)n2CCCO | 793581 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=N][C][C][C][O] | Cc1cnc2c(c1)nc4n23.c14ccccc1C.C3CCO |
Cc1nc2ccccc2n1CCCNC(=O)NC1CC1 | 471592 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1nc2ccccc2n17.C7CC5.C34=O.C16CC1.N35.N46 |
COc1cccc(CNC(=O)CSc2ccccc2O)c1 | 716898 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c18ccccc1O.C3(=O)C6.CO4.C57.N35.S68 |
CCOc1ccc(Cc2c(O)n[nH]c2N)cc1F | 1156001 | [C][C][O][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][N][C][=C][Ring1][=C][F] | c14ccc5cc1F.c16c(O)n[nH]c1N.CC3.O34.C56 |
COc1cc(C(=O)NCCCNC(C)=O)cc2c1OCCO2 | 416006 | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][S][O][C][C][O][Ring1][=Branch1] | c15cc8cc2c1OCCO2.C6CC7.C38=O.C4(C)=O.CO5.N36.N47 |
CCCNC(=O)N1CCOCC(Oc2ccccc2)C1 | 1901752 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | N14CCOCC5C1.c16ccccc1.CCC7.C34=O.N37.O56 |
CC(=O)c1ccc(NC(=O)NC2CCN(C(C)C)C2=O)cc1C | 1329785 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1][C] | c17ccc5cc1C.C16CCN8C1=O.CC7=O.C34=O.C8(C)C.N35.N46 |
COC(=O)C1(NC(=O)CCNC(=O)c2cccs2)CCCC1 | 588234 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring2][Ring1][C] | C169CCCC1.C4(=O)CC7.c18cccs1.C39=O.C58=O.CO3.N46.N57 |
CC(C)(C)NC(=O)Nc1cccc(NC(=O)c2cccs2)c1 | 1538859 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c17cccc8c1.c19cccs1.CC6(C)C.C34=O.C59=O.N36.N47.N58 |
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(C)C(C)C)c1 | 1193267 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=Ring1][#C] | S6(=O)(=O)c1ccc(=O)n7c1.C7C2=O.N346.N25C.C5(C)C.CC3.C4C |
COC(=O)C(C)CN(C)C(=O)c1cc2ccccc2[nH]1 | 495297 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16cc2ccccc2[nH]1.C3(=O)C(C)C5.N45C.C46=O.CO3 |
COC(=O)c1cc(C(=O)N(C)CC(F)(F)F)n(-c2ccccc2)n1 | 942527 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring2] | c16cc7n8n1.c18ccccc1.C5C(F)(F)F.C36=O.C47=O.N45C.CO3 |
CNC(=O)NCC(=O)N1CCCC1CC(=O)c1cccs1 | 1377483 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | N14CCCC17.c16cccs1.C5C4=O.C7C6=O.C23=O.CN2.N35 |
NC(=O)c1n[nH]c2ccc(NC(=O)C3CCC3)cc12 | 1353218 | [N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][S][Ring1][=N] | c16n[nH]c2ccc5cc12.C17CCC1.NC6=O.C47=O.N45 |
O=C(NCC(=O)N1CCCC1)NCc1ccc(Cl)cc1Cl | 437578 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.N14CCCC1.C5C4=O.O=C23.N25.N36.C67 |
Cc1cc(Br)cc(C)c1NCC(=O)NCCC#N | 323306 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][#N] | Cc1cc(Br)cc(C)c15.C3C2=O.C4CC#N.N35.N24 |
COCCNc1nnc(-c2ccc(S(C)(=O)=O)cc2)s1 | 604392 | [C][O][C][C][N][C][=N][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][#C] | c16ccc(S(C)(=O)=O)cc1.c15nnc6s1.C3C4.CO3.N45 |
O=C(CNC(=O)C1CCCC1)Nc1cccc(Oc2ccncc2)c1 | 1017461 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c18cccc5c1.c16ccncc1.C19CCCC1.O=C3C7.C49=O.N47.N38.O56 |
CCOCC1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1 | 1875149 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][Ring2][Ring1][Ring2] | C18CCCN4C1.c19ccc(F)cc1.c17ccn9n1.C47=O.CC5.O56.C68 |
Cc1cn(CC(=O)OCCNS(C)(=O)=O)c2ccccc12 | 1196040 | [C][C][=C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1cn7c2ccccc12.C7C3=O.S6(C)(=O)=O.C4C5.O34.N56 |
CC(C)c1cc(NC(=O)COCC2CCCO2)[nH]n1 | 698250 | [C][C][Branch1][C][C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][NH1][N][=Ring1][S] | c18cc6[nH]n1.C17CCCO1.C3(=O)C4.CC8C.N36.O45.C57 |
COc1ccc(OC(C)C(=O)Nc2cccc(C)c2C(N)=O)cc1 | 1225353 | [C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][=Branch1] | c17cccc(C)c18.c15ccc6cc1.C4(C)C3=O.C8(N)=O.CO5.O46.N37 |
CCC(NC(=O)CNC(=O)NC)c1nc(-c2ccccc2)c[nH]1 | 1375800 | [C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O] | c18nc9c[nH]1.c19ccccc1.CCC68.C3(=O)C7.C45=O.N36.N47.N5C |
Cc1nn(C)c(C)c1NC(=O)CCc1ncc(-c2ccc(F)cc2)o1 | 646333 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][N] | Cc1nn(C)c(C)c14.c16ccc(F)cc1.c15ncc6o1.C3(=O)CC5.N34 |
CC1Cc2ccccc2N1C(=O)C1CCN(c2cnccn2)CC1 | 1221410 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | CC1Cc2ccccc2N13.C15CCN4CC1.c14cnccn1.C35=O |
O=C(NC1CCN(CC(F)(F)F)C1=O)c1c(F)cccc1F | 1215265 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.C13CCN5C1=O.C5C(F)(F)F.O=C24.N23 |
CCNC(=O)c1cccc(NC(=O)C2CC3C=CC2C3)c1 | 445444 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][S] | c19cccc7c1.C18CC2C=CC1C2.C49=O.C58=O.CC6.N46.N57 |
COc1ccc(OC)c(NC(=O)Nc2cc(-c3ccccc3)n[nH]2)c1 | 1632620 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=C][Ring2][Ring1][#Branch1] | c16ccc7c9c1.c18cc%10n[nH]1.c1%10ccccc1.C45=O.CO6.O7C.N49.N58 |
Cc1c(N)cc(C(=O)NCC2CCCCO2)cc1F | 577073 | [C][C][=C][Branch1][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][P][F] | Cc1c(N)cc5cc1F.C16CCCCO1.C35=O.N34.C46 |
Cc1ccoc1C(=O)Nc1ccc(OCC2CCOCC2)cc1 | 1119388 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc5cc1.Cc1ccoc17.C18CCOCC1.C37=O.N36.O45.C48 |
CN(C)C(=O)c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1 | 1085265 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][Ring1][P] | c17cccc8c1.c16nnc9s1.CN4C.C47=O.C58=O.C19CC1.N56 |
CN1CCOC(C(=O)NC2CCOC2c2ccc(Cl)c(F)c2)C1 | 1400887 | [C][N][C][C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch1] | c16ccc(Cl)c(F)c1.CN1CCOC5C1.C14CCOC16.C35=O.N34 |
Cn1cccc1C(=O)N1CCc2onc(Cn3cccc3)c2C1 | 1518931 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][O][C][Ring1][#C] | N14CCc2onc7c2C1.Cn1cccc15.n16cccc1.C45=O.C67 |
Cc1cc(C)n2ncc(C(=O)NC(C)c3nc(CC(C)C)no3)c2n1 | 1570236 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2ncc6c2n1.c17nc8no1.C8C(C)C.C46=O.C57C.N45 |
NC(=O)c1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1 | 89001 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCS(=O)(=O)c1ccccc1.c14ccsc13.NC4=O.N23 |
CC(C)(O)CSc1nnc(-c2ccco2)n1CCC(N)=O | 929582 | [C][C][Branch1][C][C][Branch1][C][O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Branch1][C][N][=O] | c15nnc6n14.CC(C)(O)C3.c16ccco1.C4CC(N)=O.S35 |
CCC(C)C(NS(=O)(=O)c1ccc(F)cc1F)C(N)=O | 981196 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][N][=O] | S3(=O)(=O)c1ccc(F)cc1F.CCC(C)C2C(N)=O.N23 |
Cc1cccc(NC(=O)C2CCCN2C(=O)c2cccc(C)c2)c1 | 331163 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc5c1.c17cccc(C)c1.C16CCCN14.C36=O.C47=O.N35 |
O=C(Nc1cccnc1-c1cccc(Cl)c1F)C1CC1 | 919121 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1] | c15cccc(Cl)c1F.c13cccnc15.O=C24.C14CC1.N23 |
Cc1nn(C)c(=O)c(C(=O)Nc2cc(-c3ccccc3)ns2)c1C | 997476 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][=C][Ring2][Ring1][=Branch1][C] | Cc1nn(C)c(=O)c6c1C.c15cc7ns1.c17ccccc1.C46=O.N45 |
COc1ccc(NC(=O)c2cccnc2OCC(F)F)c(OC)c1 | 1345506 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc8c7c1.c19cccnc15.C4C(F)F.C39=O.CO6.N38.O45.O7C |
N#CC1(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)CCCCC1 | 1846186 | [N][#C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][=Branch1] | N#CC18CCCCC1.c16ccc(Cl)c9c1.C48=O.C59=O.C17CC1.N46.N57 |
O=C1N=CC(C(=O)N(CC#Cc2ccccc2)C2CCCC2)=N1 | 1853695 | [O][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | C4C#Cc1ccccc1.O=C1N=CC(C3=O)=N1.C15CCCC1.N345 |
O=C(Nc1cnc2ccccc2c1)c1cc(Cl)c2c(c1)OCCO2 | 341985 | [O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Cl)c2c(c1)OCCO2.c14cnc2ccccc2c1.O=C35.N34 |
O=C(CSc1nnc(C2CC2)o1)N1CCCc2ccccc21 | 188854 | [O][=C][Branch1][P][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15nnc6o1.O=C3C4.C16CC1.S45 |
Cc1cc(NCC(=O)NC2CCCCC2C)ccc1-n1cnnn1 | 408700 | [C][C][=C][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc5ccc17.C16CCCCC1C.n17cnnn1.C4C3=O.N45.N36 |
CSc1ccc(CNC(=O)C(c2ccccc2)n2cccn2)cc1 | 863946 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc6cc1.c17ccccc1.C3(=O)C57.n15cccn1.CS8.C46.N34 |
COc1ccc(CNC(=O)COc2ccc(C)cc2)cc1 | 29568 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.c16ccc(C)cc1.C3(=O)C4.CO5.C78.N37.O46 |
CS(=O)(=O)N1CCCN(C(=O)c2cccc3c2OCCO3)CC1 | 946808 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c16cccc2c1OCCO2.N15CCCN4CC1.CS5(=O)=O.C46=O |
CC(NC(=O)NC(c1nccs1)C1CC1)c1nnc2ccccn12 | 1107911 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.c18nccs1.CC57.C34=O.C689.C19CC1.N35.N46 |
O=C(NC1CC1)c1ccccc1NCCOc1ccc(F)cc1 | 733172 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccccc16.c14ccc(F)cc1.O=C28.C17CC1.C5C3.N27.N56.O34 |
CC(C)C(NC(=O)Cc1ccccc1)C(=O)Oc1ccccc1 | 570593 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C5C2=O.c16ccccc1.c14ccccc1.C3(=O)C6.N35.O24 |
Cn1c(C(=O)Nc2ccc(-n3cccn3)cc2)cc2occc21 | 544058 | [C][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][C][O][C][=C][C][=Ring1][Branch1][Ring2][Ring1][=Branch1] | Cn1c6cc2occc21.c15ccc7cc1.n17cccn1.C46=O.N45 |
O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F | 21130 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(Cl)cc1.C5C(F)(F)F.O=C23.N24.C46.N35 |
COc1ccc(OC)c(-n2cnnc2CCc2c(C)n[nH]c2C)c1 | 913737 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc4c7c1.c16c(C)n[nH]c1C.n17cnnc15.C5C6.CO3.O4C |
O=C(Nc1ccc(C2=NCCO2)cc1)NC1CCCCC1 | 286857 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc(C2=NCCO2)cc1.C16CCCCC1.O=C34.N35.N46 |
CCN(Cc1cccs1)C(=O)Cc1cccc(F)c1F | 1293268 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c16cccc(F)c1F.c15cccs1.C2(=O)C6.N234.CC3.C45 |
NC(=O)CSc1nnc2c3c(-c4ccccc4)csc3ncn12 | 26307 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | c16nnc2c3c7csc3ncn12.c17ccccc1.NC(=O)C5.S56 |
COc1c(O)c(OC)c2oc(-c3ccccc3)cc(=O)c2c1O | 271654 | [C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][Ring2][O] | c14c(O)c5c2oc6cc(=O)c2c1O.c16ccccc1.CO4.O5C |
O=c1c2ccccc2ncn1Cc1ccc(F)cc1 | 1542 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=c1c2ccccc2ncn13.c14ccc(F)cc1.C34 |
Cc1cc(C)n(-c2ccc(NC3CCOC3c3ccccc3)nn2)n1 | 1271453 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n6n1.c16ccc4nn1.C15CCOC17.c17ccccc1.N45 |
N#Cc1cccc(NC(=O)C2CCCCN2C(=O)c2cccs2)c1 | 242818 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc5c1.C16CCCCN14.c17cccs1.C36=O.C47=O.N35 |
CCN(CC)C(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1 | 1876106 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N16CCN7CC1.c18ccccc1.C78C(N)=O.C3(=O)C6.N345.CC4.C5C |
CCOc1ccc(CN(C)C(=O)Cc2ccc(NC(C)=O)cc2)cc1 | 1793964 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c16ccc9cc1.c1%10ccc8cc1.C3(=O)C%10.N37C.C4(C)=O.CC5.O56.C79.N48 |
CCOc1cccc(CNC2CCCN(Cc3ccccc3)C2=O)c1 | 1338627 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][Ring2][Ring1][=Branch1] | C17CCCN8C1=O.c15cccc9c1.c1%10ccccc1.CC4.O45.C69.N67.C8%10 |
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