SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)c1c[nH]c(C(=O)OC(C)C(=O)NCc2ccccc2)c1 | 1779653 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18c[nH]c7c1.c19ccccc1.C5(C)C4=O.CC8=O.C37=O.O35.N46.C69 |
CC(C)(C(=O)OCc1ccccn1)c1ccccc1 | 929120 | [C][C][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC5(C)C2=O.c14ccccn1.c15ccccc1.O23.C34 |
c1ccc(COc2cccc(CNn3cnnc3)c2)cc1 | 14224 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch2][C][N][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c15cccc7c1.C7Nn1cnnc1.c1ccc6cc1.C46.O45 |
c1ccc(-n2cc(CNC3COc4ccccc4C3)cn2)cc1 | 340183 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | C16COc2ccccc2C1.c1ccc8cc1.n18cc7cn1.C57.N56 |
Cc1c(-c2ccccc2)oc2c(C(=O)NCCCO)cccc2c1=O | 187171 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][=O] | Cc1c6oc2c5cccc2c1=O.c16ccccc1.C4CCO.C35=O.N34 |
Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(Cl)cc12 | 1894636 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c6oc2ccc(Cl)cc12.N15CCOCC1.C36=O.C4C5.N34 |
O=C(NCCCN1CCOCC1)Nc1ccc(-c2cn[nH]c2)cc1 | 1474028 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.N16CCOCC1.c18cn[nH]c1.C5CC6.O=C34.N35.N47 |
CCc1ccc2c(c1)S(=O)(=O)N=C(NC(C)c1ccccc1)N2 | 843101 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | c14ccc2c(c1)S(=O)(=O)N=C(N3)N2.c15ccccc1.C35C.CC4 |
CCN(Cc1ccccc1)C(=O)CNC(=O)N1CCOCC1 | 901588 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c18ccccc1.N14CCOCC1.C2(=O)C7.N256.C34=O.CC5.C68.N37 |
C#Cc1cccc(NC(C)C(=O)Nc2sccc2C#N)c1 | 1807022 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=C][Ring2][Ring1][Ring1] | C#Cc1cccc6c1.c15sccc1C#N.C4(C)C3=O.N46.N35 |
O=C(Nc1ccncc1)N1CCN(CC(O)c2ccccc2)CC1 | 994127 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN5CC1.c16ccncc1.c17ccccc1.C5C7O.O=C34.N36 |
CC(=O)NCC1CCCN(C(=O)COc2ccccc2C)C1 | 1859857 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C18CCCN4C1.c16ccccc1C.C4(=O)C5.CC3=O.N37.C78.O56 |
COCCOc1ccccc1NS(=O)(=O)c1ccccc1Cl | 779512 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S5(=O)(=O)c1ccccc1Cl.c14ccccc16.C2C3.CO2.O34.N56 |
COc1cccc(F)c1-c1ccc(C(=O)N2CCOCC2)cn1 | 1573114 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][=C] | c14cccc(F)c16.c16ccc5cn1.N13CCOCC1.C35=O.CO4 |
Cc1ccc2[nH]c(C(=O)N3CCC4(CCOCC4)CC3)nc2c1 | 973463 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][O][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | N15CCC2(CCOCC2)CC1.Cc1ccc2[nH]c6nc2c1.C56=O |
CCN(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 | 819559 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | n16nnc7n1.C15CCCCC1.c17cccs1.C3(=O)C6.N345.CC4 |
CCOc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F | 69184 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c18ccc(F)cc1F.c16ccccc17.C3(=O)C5.C28=O.CC4.O46.N37.O25 |
COc1cc(NC(=O)CSc2nnnn2C)nc(OC)n1 | 528833 | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c14cc7nc5n1.c18nnnn1C.C3(=O)C6.CO4.N37.S68.O5C |
N#CC(C(=O)Cc1cccc2cccnc12)c1nc2ccccc2[nH]1 | 1732536 | [N][#C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14cccc2cccnc12.c13nc2ccccc2[nH]1.N#CC3C(=O)C4 |
CCCOc1ccccc1C(C)Nc1nnc(C2CC2)o1 | 1922375 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] | c14ccccc17.c16nnc8o1.CCC3.C57C.C18CC1.O34.N56 |
CC(C)(COC(=O)c1ncn(-c2ccccc2)n1)c1ccccc1 | 1412819 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ncn7n1.c17ccccc1.c16ccccc1.CC6(C)C4.C35=O.O34 |
CCS(=O)(=O)N(CCOC)Cc1cccnc1 | 903485 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cccnc1.CCS5(=O)=O.N345.C3C2.O2C.C46 |
Cc1noc(C)c1CN(C)C(=O)NCC1(c2ccccc2)CC1 | 608015 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | Cc1noc(C)c18.c19ccccc1.C179CC1.N35C.C34=O.C58.N46.C67 |
COc1ccc(-c2cc(N)nc(C)n2)cc1C(C)C | 974680 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][N][=N][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][=C][C][Branch1][C][C][C] | c13ccc5cc14.c15cc(N)nc(C)n1.C4(C)C.CO3 |
Cc1noc(C)c1CCC(=O)N1CCN(Cc2cccnc2)CC1 | 748092 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1noc(C)c15.N13CCN4CC1.c16cccnc1.C5CC3=O.C46 |
O=C(Nc1ccc2ccccc2n1)c1cn2cccnc2n1 | 602199 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c14ccc2ccccc2n1.c15cn2cccnc2n1.O=C35.N34 |
Cn1cc(N)cc1C(=O)Nc1ccc(Cl)c(F)c1 | 572863 | [C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(Cl)c(F)c1.Cn1cc(N)cc14.C24=O.N23 |
COCC(=O)N1CCN(Cc2cc(F)ccc2Br)CC1 | 1864735 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][C][C][Ring1][#C] | c16cc(F)ccc1Br.N13CCN5CC1.C4C3=O.CO4.C56 |
CCOc1ccc(CN2CCN(C(=O)c3cnc(C)s3)CC2)cc1 | 813516 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.N17CCN4CC1.c18cnc(C)s1.C48=O.CC5.O56.C79 |
O=C(NCC(O)c1ccc2c(c1)CCO2)c1cccnc1 | 1400339 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc2c(c1)CCO2.c15cccnc1.C4C6O.O=C35.N34 |
Cn1nc(CC(=O)NCCc2cccs2)c2ccccc2c1=O | 202327 | [C][N][N][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1nc5c2ccccc2c1=O.c16cccs1.C5C3=O.C4C6.N34 |
Cc1ccc2[nH]c3c(=O)n(CC(=O)NCc4ccco4)cnc3c2c1 | 362435 | [C][C][=C][C][=C][NH1][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=Ring1][P][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]c3c(=O)n7cnc3c2c1.c18ccco1.C7C5=O.N56.C68 |
COc1cc(CNc2ccc3c(c2)COC3)cc(Cl)c1OC | 1438101 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][C][O][C] | c14cc8cc(Cl)c15.c17ccc2c(c1)COC2.CO4.C68.N67.O5C |
CC(C)c1nnc(NC(=O)c2cccc(Oc3cnccn3)c2)s1 | 1184591 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][S][Ring2][Ring1][Branch1] | c18cccc6c1.c19nnc7s1.c15cnccn1.CC9C.C48=O.N47.O56 |
CC(CC#N)NC(=O)Cc1ccc(Cl)c(Cl)c1 | 823754 | [C][C][Branch1][Ring2][C][C][#N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.CC3CC#N.C2(=O)C4.N23 |
Cc1c(C(=O)NC2(CCO)CCC2)cnn1-c1ccccc1Cl | 1747754 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1c5cnn17.c17ccccc1Cl.C146CCC1.C35=O.C6CO.N34 |
O=C(CSc1nnnn1-c1ccccc1)C1CC1 | 17677 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15nnnn14.c14ccccc1.O=C3C2.C13CC1.S25 |
Cc1nc(C2CCCN2C(=O)CCCn2cncn2)no1 | 1104800 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][O][Ring2][Ring1][Ring2] | Cc1nc5no1.C15CCCN13.C3(=O)CCC4.n14cncn1 |
Cc1nccn1-c1ccc(C(C)NCC(F)(F)F)cc1 | 1486992 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][#C][C][Branch1][C][C][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C] | c15ccc4cc1.Cc1nccn15.C3C(F)(F)F.C24C.N23 |
CC(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1 | 1816718 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][C] | N14CCN5CC1.c16nnc7o1.c17ccccc1.CC4=O.C56 |
COc1ccc2nc3n(c2c1)C(CNC(=O)NC(C)C)COC3 | 1501578 | [C][O][C][=C][C][=C][N][=C][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][O][C][Ring1][S] | c16ccc2nc3n(c2c1)C(C7)COC3.C45=O.C8(C)C.CO6.N47.N58 |
C=CCNc1ncnc(Nc2cc(C)ccc2OC)c1N | 537147 | [C][=C][C][N][C][=N][C][=N][C][Branch1][#C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][S][N] | c15ncnc6c1N.c17cc(C)ccc13.C=CC4.N45.N67.O3C |
CC(NCC1COc2ccccc2O1)c1ccc(F)cn1 | 1427161 | [C][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | C15COc2ccccc2O1.c16ccc(F)cn1.CC36.N34.C45 |
CCN(CC)C(=O)Cn1nnc(-c2ccsc2)n1 | 935223 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | n16nnc7n1.c17ccsc1.C3(=O)C6.N345.CC4.C5C |
Cc1nc(CN(C)C(=O)NCC2CCCOC2)cs1 | 686845 | [C][C][=N][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | Cc1nc7cs1.C18CCCOC1.N35C.C34=O.C57.N46.C68 |
COc1cccc(OCC(=O)N(C)Cc2ccc(F)cc2)c1 | 595012 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc6c1.c18ccc(F)cc1.C4C3=O.N37C.CO5.O46.C78 |
N#CCOc1ccc(S(=O)(=O)c2ccccc2)cc1 | 572707 | [N][#C][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc(S(=O)(=O)c2ccccc2)cc1.N#CC3.O34 |
CC1CCCCN1C(=O)NCc1cc(F)ccc1F | 1195672 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.CC1CCCCN12.C23=O.N34.C45 |
Cc1cc(C)n2nc(C(=O)NCC(C)c3cccs3)nc2n1 | 1185908 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc6nc2n1.c17cccs1.C5C7C.C46=O.N45 |
CCCC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1 | 1520874 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] | N14CCc2nc6sc2C1.CCCC4=O.c17ccoc1.C57=O.N56 |
COc1cccc(CNC(=O)Nc2ccccc2F)c1 | 277554 | [C][O][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | c15cccc8c1.c17ccccc1F.C34=O.CO5.C68.N36.N47 |
CC(C)(C)OC(=O)NCCNC(=O)C(C)(C)c1ccccc1F | 1003097 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c18ccccc1F.C4(=O)C8(C)C.CC5(C)C.C23=O.C6C7.O25.N36.N47 |
CCOC(=O)Cc1csc(NC(=O)Cn2ccc3ccccc32)n1 | 1627544 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][C] | n18ccc2ccccc21.c19csc7n1.C4(=O)C9.C5(=O)C8.CC6.O46.N57 |
O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(Cl)ccn1 | 1624665 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | c15ccc4nc1.c16cc(Cl)ccn1.N14CCOCC1.O=C36.N35 |
O=C(c1ccncc1)n1cc(Br)cn1 | 61613 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | O=C2n1cc(Br)cn1.c12ccncc1 |
Cc1ccc(NC(=O)c2cnn(-c3ccccc3)c2)cc1 | 150129 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16cnn7c1.c17ccccc1.C46=O.N45 |
CC(C)CC(C)OCCC(=O)N1CCc2ccccc21 | 1292432 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.CC(C)CC4C.C5CC3=O.O45 |
CCC(C)NC(=O)C1CCN(S(C)(=O)=O)c2ccccc2O1 | 510694 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C] | C16CCN5c2ccccc2O1.CCC4C.S5(C)(=O)=O.C36=O.N34 |
C#CCNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 | 429797 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c15ccc(Br)c(S4(=O)=O)c1.C#CC3.C25=O.N4(C)C.N23 |
CC1CCN(C(=O)CN2CCN(CC(F)F)CC2)CC1 | 794931 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | CC1CCN3CC1.N14CCN5CC1.C3(=O)C4.C5C(F)F |
CCOCC(=O)N1CCN(C(=O)C2CCCC2)CC1 | 988656 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.C17CCCC1.C6C3=O.C47=O.CC5.O56 |
CCCNc1ncnc(NC(C)c2ccccc2)c1N | 538055 | [C][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccccc1.CCC3.C47C.N35.N46 |
COc1ccc(-c2nc3cc4[nH]c(=O)[nH]c4cc3[nH]2)c(Cl)c1OC | 1668768 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][O][C] | c17nc2cc3[nH]c(=O)[nH]c3cc2[nH]1.c15ccc7c(Cl)c16.CO5.O6C |
Cc1cccc(O)c1NC(=O)Cc1c(C)nn(CC(F)(F)F)c1C | 1557144 | [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C] | Cc1cccc(O)c13.c15c(C)nn4c1C.C4C(F)(F)F.C2(=O)C5.N23 |
CCC(NC(=O)Nc1cc(C)cc2cccnc12)c1nc(C)cs1 | 1425598 | [C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16cc(C)cc2cccnc12.c17nc(C)cs1.CCC57.C34=O.N35.N46 |
COc1ccccc1CNC(=O)C(C)n1cc2c(n1)c(C)nn2C | 549462 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | n16cc2c(n1)c(C)nn2C.c14ccccc17.C3(=O)C6C.CO4.C57.N35 |
CC(C)(C)OC(=O)n1ncc2cccc(Br)c21 | 412125 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)n1ncc2cccc(Br)c21.CC4(C)C.O34 |
CC(C)c1nc(CC(=O)C(C#N)c2ccccn2)cs1 | 653782 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][P] | C4C(=O)C5C#N.c13nc4cs1.c15ccccn1.CC3C |
O=C(NC1CCCC1)c1nn(-c2ccccc2)c2ccccc2c1=O | 1681396 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | c15nn6c2ccccc2c1=O.c16ccccc1.C14CCCC1.O=C35.N34 |
Cn1cc(C(N)=O)cc1C(=O)Nc1ccc(Oc2cccnc2)nc1 | 1735962 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | Cn1cc8cc17.c16ccc4nc1.c15cccnc1.C8(N)=O.C37=O.N36.O45 |
CCC1CCCCN1C(=O)CCc1ccc(OC)c(OC)c1 | 717457 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.C15CCCCN12.C2(=O)CC6.CC5.O3C.O4C |
CC=Cc1ccc(OCC(=O)NCc2cc(C)oc2C)c(OC)c1 | 1072435 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C=8c1ccc5c6c1.c19cc(C)oc1C.C4C3=O.CC=8.O45.N37.C79.O6C |
O=C(CCc1nc(-c2ccncc2)no1)Nc1nncs1 | 612426 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=N][N][=C][S][Ring1][Branch1] | c15nc6no1.c16ccncc1.O=C3CC5.c14nncs1.N34 |
CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCCCC2)c1 | 168975 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] | S4(=O)(=O)c1ccc(Cl)c5c1.N13CCCCCC1.C35=O.CN4 |
CC(=O)NCCC1CCCCN1C(=O)c1ccn(C(F)F)n1 | 1454647 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2] | C17CCCCN13.c15ccn6n1.CC2=O.C4C7.C35=O.C6(F)F.N24 |
Cc1ccc(NC(=O)C2CCN(C(=O)Nc3ccncc3)CC2)nc1 | 1844812 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=C][Ring2][Ring1][Branch2] | Cc1ccc7nc1.C19CCN5CC1.c18ccncc1.C49=O.C56=O.N47.N68 |
CC(C)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1 | 1889983 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16cnn2c1OCCC2.c17ccc5cc1.CC7C.C46=O.N45 |
Nc1cccc(CC(=O)NCCc2ccccc2)c1 | 325641 | [N][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc5c1.c16ccccc1.C5C3=O.C4C6.N34 |
Cc1cc(N2CCCCC2Cn2nc(C)nc2C)nc(N)n1 | 944137 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch1] | Cc1cc3nc(N)n1.N13CCCCC15.n14nc(C)nc1C.C45 |
CCN1CCOC(C(=O)Nc2cc(-c3ncco3)ccc2C)C1 | 1909007 | [C][C][N][C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1] | c16cc8ccc1C.N15CCOC7C1.c18ncco1.C47=O.CC5.N46 |
O=C(c1cnccn1)N1CCC2(CC1)CC(Nc1ncccn1)CO2 | 1514562 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=C] | N13CCC2(CC1)CC5CO2.c16cnccn1.c14ncccn1.O=C36.N45 |
O=C(c1cn2cccnc2n1)N1CCCCc2ccccc21 | 981966 | [O][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CCCCc2ccccc21.c14cn2cccnc2n1.O=C34 |
Cc1ccccc1CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | 1599636 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c14c(C)n(C)n6c1=O.Cc1ccccc15.c16ccccc1.C5C3=O.N34 |
NC(=O)c1ccc(F)c(COc2ccccc2Br)c1 | 305609 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][S] | c15ccc(F)c6c1.c14ccccc1Br.NC5=O.C36.O34 |
CCn1cnnc1CNC(=O)C(C)Oc1ccc(C(C)(C)C)cc1 | 625575 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c14ccc8cc1.n16cnnc17.C2(=O)C3C.C8(C)(C)C.CC6.C57.N25.O34 |
O=C(Nc1cn[nH]c1)c1[nH]c2ccc(Cl)cc2c1Cl | 1230487 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl] | c15[nH]c2ccc(Cl)cc2c1Cl.c14cn[nH]c1.O=C35.N34 |
CC(NC(=O)CSc1nnnn1C)c1cc2ccccc2o1 | 167436 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16cc2ccccc2o1.c17nnnn1C.C3(=O)C5.CC46.N34.S57 |
COC(=O)CC(CC(C)C)c1ccc2c(c1)OCO2 | 553356 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C3(=O)CC4CC(C)C.c14ccc2c(c1)OCO2.CO3 |
CCS(=O)(=O)c1ccccc1C(=O)NC(C)C1CCCO1 | 395252 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | CCS(=O)(=O)c1ccccc14.C15CCCO1.C24=O.C35C.N23 |
Cc1noc(C)c1N(C)Cc1ccc(OCC2CCCO2)cc1 | 1448366 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | Cc1noc(C)c16.c18ccc4cc1.C17CCCO1.N56C.C58.O34.C37 |
CN(C(=O)c1cccn1C)C1CCN(c2ccccc2F)C1=O | 1695165 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O] | C14CCN6C1=O.c16ccccc1F.c15cccn1C.CN34.C35=O |
CCC(C(=O)NCCc1ccccc1Cl)n1cccn1 | 1418060 | [C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=N][Ring1][Branch1] | c15ccccc1Cl.CCC4C2=O.n14cccn1.C3C5.N23 |
COc1cccc(C(=O)N(CC(C)C)C2CC2)c1OC | 991950 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring1][S][O][C] | c14cccc8c15.C6C(C)C.C38=O.N367.C17CC1.CO4.O5C |
O=C(Cn1ccc2c(nnc3ccnn32)c1=O)Nc1nccs1 | 1228471 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=C][C][=C][Branch1][N][N][=N][C][=C][C][=N][N][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=N][=O][N][C][=N][C][=C][S][Ring1][Branch1] | n16ccc2c(nnc3ccnn32)c1=O.c15nccs1.O=C4C6.N45 |
CC(C)n1cc(NC(=O)C2CCCCN2C(=O)OC(C)(C)C)cn1 | 904093 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch1] | C18CCCCN15.n19cc7cn1.C6(C)(C)C.CC9C.C48=O.C35=O.N47.O36 |
CC1(C)Oc2cc(N)ccc2N(CCCc2ccccc2)C1=O | 327991 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | CC1(C)Oc2cc(N)ccc2N(CCC3)C1=O.c13ccccc1 |
O=C(NC1CCCc2c1cnn2-c1ccccn1)C1CCCO1 | 970384 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | N3C1CCCc2c1cnn25.c15ccccn1.C14CCCO1.O=C34 |
CCCC(=O)Nc1cccc(NCc2nsc(N(C)C)n2)c1 | 1341589 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring1][S] | c16cccc7c1.c18nsc5n1.CCCC3=O.N5(C)C.N36.N47.C48 |
COC(=O)c1cc(-c2ccc(O)c(N)c2)nn1Cc1ccccc1 | 1258744 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2][=N][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(O)c(N)c1.c14cc7nn15.c16ccccc1.C34=O.CO3.C56 |
COCCNC(=O)CCNC(=O)c1ccc(C)s1 | 665133 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c17ccc(C)s1.C2(=O)CC6.C4C5.C37=O.CO4.N25.N36 |
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