SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(OC)c(NC(=O)c2cc(-c3cccs3)n[nH]2)c1 | 1892743 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c15ccc6c7c1.c18cc9n[nH]1.c19cccs1.C48=O.CO5.O6C.N47 |
CS(=O)(=O)NCc1ccccc1Oc1ccccc1 | 694171 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc12.c13ccccc1.CS5(=O)=O.N45.C46.O23 |
Cc1cc(NC2CCOc3ccccc32)n2ncnc2n1 | 729853 | [C][C][C][=C][Branch1][S][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Ring2] | N4C1CCOc2ccccc21.Cc1cc4n2ncnc2n1 |
CCCn1nc(C(=O)Nc2ccccc2CC)ccc1=O | 217438 | [C][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][Ring1][P][=O] | n16nc5ccc1=O.c14ccccc17.CCC6.C35=O.N34.C7C |
c1csc(C2CCCN(Cc3cnc4ccsc4c3)C2)n1 | 1436471 | [C][=C][S][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c16cnc2ccsc2c1.C17CCCN5C1.c1csc7n1.C56 |
O=c1nc2c(c3nc(-c4cccnc4)nn13)=C1CCCCC1S2 | 512174 | [O][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][=C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | O=c1nc2c(c3nc5nn13)=C1CCCCC1S2.c15cccnc1 |
CC(C)(C)OC(=O)NCC(N)c1ccccc1C#N | 314287 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16ccccc1C#N.CC4(C)C.C5C6N.C23=O.O24.N35 |
CC(C)OCCOCC(=O)Nc1ccc(F)cc1N | 304442 | [C][C][Branch1][C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c17ccc(F)cc1N.C6C2=O.CC3C.C4C5.O34.O56.N27 |
CCn1nc(C)c(C(=O)Nc2nc3ccc(C)cc3s2)c1C | 1805464 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C] | c15nc2ccc(C)cc2s1.n17nc(C)c6c1C.C46=O.CC7.N45 |
O=C(c1n[nH]c2c1CCC2)N1CCCC(Oc2ccccc2)C1 | 1555494 | [O][=C][Branch1][=N][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c16n[nH]c2c1CCC2.N13CCCC4C1.c15ccccc1.O=C36.O45 |
CCc1ccc(CCC(=O)Nc2ccc(-n3cncn3)cc2)cc1 | 404560 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.c15ccc8cc1.C7CC4=O.n18cncn1.CC6.N45 |
COc1cc(C(C)=O)ccc1OC(C)C(=O)Nc1cccc(C)c1C | 345754 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c14cc7ccc15.c16cccc(C)c1C.C3(C)C2=O.C7(C)=O.CO4.O35.N26 |
COc1ccc(OC)c(C(=O)CNC(=O)C(C)C)c1 | 705777 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][P] | c13ccc4c6c1.C2(=O)C(C)C.C6(=O)C5.CO3.O4C.N25 |
CN(C(=O)c1ccno1)c1nnc(-c2cnccn2)s1 | 43997 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | c14nnc6s1.c16cnccn1.c15ccno1.CN34.C35=O |
CCn1nc(-c2cccc(OC)c2)cc(CC#N)c1=O | 1243943 | [C][C][N][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | n14nc6cc5c1=O.c16cccc3c1.C5C#N.CC4.O3C |
Cc1ccc(CN(C(=O)NCc2ccnn2C)C2CC2)cc1C | 1166538 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc9cc1C.c18ccnn1C.N357.C34=O.C17CC1.C59.N46.C68 |
O=C(Nc1ncnc2c1CCC2)c1cc2ccccc2oc1=O | 188361 | [O][=C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c14ncnc2c1CCC2.O=C35.N34 |
NC(=O)c1cccc(S(=O)(=O)N2CCOC3CCCCC32)c1 | 1162247 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15cccc(S4(=O)=O)c1.N14CCOC2CCCCC21.NC5=O |
Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1 | 29239 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][C] | c15ccc2c(c1)OCCO2.Cc1ccc6o1.C46=O.N45 |
Cc1cc(F)ccc1S(=O)(=O)NCCCC#N | 744957 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][#N] | Cc1cc(F)ccc1S3(=O)=O.C2CCC#N.N23 |
CCc1cccc2c(C(=O)CSc3n[nH]c(N)n3)c[nH]c12 | 175101 | [C][C][C][=C][C][=C][C][C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16cccc2c5c[nH]c12.c17n[nH]c(N)n1.C5(=O)C4.CC6.S47 |
Cc1csc(SCC(=O)Nc2ccc(F)cc2F)n1 | 1592912 | [C][C][=C][S][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][C] | c15ccc(F)cc1F.Cc1csc6n1.C4C3=O.S46.N35 |
CNC(=O)c1cccc(CCNC(=O)NC2CCC(C)CC2)c1 | 1103551 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c18cccc9c1.C17CCC(C)CC1.C38=O.C9C6.C45=O.CN3.N46.N57 |
CC1COCCN1C(=O)CSc1nncs1 | 1135150 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1] | CC1COCCN12.c14nncs1.C2(=O)C3.S34 |
CCOCCN1C(=O)C(=O)c2cc(Cl)ccc21 | 462356 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N] | C4CN1C(=O)C(=O)c2cc(Cl)ccc21.CC3.O34 |
COCC(=O)Nc1ccccc1Oc1ccc(C)cc1 | 238997 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccccc14.c15ccc(C)cc1.C3C2=O.CO3.N26.O45 |
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)c(F)c1F | 1787021 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.O=C2CCC4.c16ccsc1.C36=O.N34.N25 |
Cc1ccc(O)c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1 | 37426 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][Ring1][#Branch2][N][=Ring1][=N][=C][Ring2][Ring1][#Branch1] | c16nc2nc(C)cc7n2n1.Cc1ccc(O)c5c1.C46=O.C7(F)F.N45 |
CN1CCN(c2ccc(C(N)=O)nn2)Cc2ccccc21 | 1236983 | [C][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1CCN3Cc2ccccc21.c13ccc4nn1.C4(N)=O |
COc1ccc(CC(=O)n2nc(C)cc2C)cc1OC | 40912 | [C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][O][C] | C5C(=O)n1nc(C)cc1C.c13ccc5cc14.CO3.O4C |
CCC(CC)NC(=O)Nc1ccccc1C(=O)N(C)C | 891521 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ccccc17.CCC5CC.C23=O.C47=O.N4(C)C.N25.N36 |
O=C(c1cn(-c2cc(N3CCCCC3)ncn2)cn1)N1CCCC1 | 872529 | [O][=C][Branch2][Ring1][=N][C][=C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=N][Ring1][P][N][C][C][C][C][Ring1][Branch1] | c17cc5ncn1.c16cn7cn1.N15CCCCC1.N14CCCC1.O=C46 |
CCCCOC(=O)c1ccc2[nH]cc(C(C)O)c(=O)c2c1 | 1474433 | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C] | c15ccc2[nH]cc6c(=O)c2c1.CCCC4.C35=O.C6(C)O.O34 |
COc1ccccc1CCNC(=O)CCc1ccsc1 | 373916 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1] | c13ccccc15.C2(=O)CC6.c16ccsc1.C5C4.CO3.N24 |
O=C(NCCCOCC1CCOC1)Nc1ccc(Cl)c(F)c1 | 1164318 | [O][=C][Branch1][=C][N][C][C][C][O][C][C][C][C][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(Cl)c(F)c1.C18CCOC1.C6CC4.O=C23.N26.O45.C58.N37 |
O=C(CC1CCN(C(=O)c2ccccc2)CC1)N1CCCCC1 | 445254 | [O][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | C16CCN4CC1.c15ccccc1.N13CCCCC1.O=C3C6.C45=O |
CC(Oc1ccccc1C#N)C(=O)Nc1ccc(C#N)cc1 | 109722 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccccc1C#N.c15ccc(C#N)cc1.CC3C2=O.O34.N25 |
CC1CCN(C(=O)c2cncc(Br)c2)CC1 | 116514 | [C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#C] | CC1CCN3CC1.c14cncc(Br)c1.C34=O |
CCC(C)C(NC(=O)c1cc2ccc(C)cc2[nH]1)C(N)=O | 1064318 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Branch1][C][N][=O] | c15cc2ccc(C)cc2[nH]1.CCC(C)C4C(N)=O.C35=O.N34 |
C#CCOC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 | 670317 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=C] | c16ccc4c(S5(=O)=O)c1.C#CC3.C26=O.N5(C)C.O23.O4C |
Cc1ccccc1CC(C)(C)NC(=O)NCCNC(=O)C1CC1 | 1885003 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1ccccc19.C9C5(C)C.C23=O.C6C7.C48=O.C18CC1.N25.N36.N47 |
COc1ccc(CNC(C)C(=O)N2CCCC2)cn1 | 824161 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][P] | c14ccc7cn1.C6(C)C3=O.N13CCCC1.CO4.C57.N56 |
COc1ccc(CCC(=O)NC(C#N)C(C)C)cc1OC | 789063 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C][C][=C][Ring1][P][O][C] | c13ccc6cc14.C5(C#N)C(C)C.C6CC2=O.CO3.N25.O4C |
NC(=O)c1ccccc1NC(=O)Cc1csc(-c2cccs2)n1 | 1605005 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15ccccc14.c16csc7n1.c17cccs1.C3(=O)C6.NC5=O.N34 |
Cc1ccc(OCC(=O)N(CCC#N)Cc2cccnc2)cc1 | 826987 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c18cccnc1.C4C3=O.C6CC#N.N367.O45.C78 |
CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(Cl)c1 | 37965 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4c(Cl)c1.CC3.O23.O4C |
COc1ncccc1C(=O)Nc1c(F)cccc1F | 1211123 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.c13ncccc15.C25=O.CO3.N24 |
CC(OCc1ccccc1)C(=O)Nc1cccc2cccnc12 | 412129 | [C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.c17ccccc1.CC4C3=O.O45.C57.N36 |
COc1cccc(-c2nc(Cn3c(=O)oc4ccccc43)no2)c1 | 877451 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | n16c(=O)oc2ccccc21.c15cccc8c1.c18nc7no1.CO5.C67 |
N#CCOc1cccc(CC(=O)NC2(C#N)CCCCC2)c1 | 1342290 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C] | C16(C#N)CCCCC1.c15cccc7c1.C7C3=O.N#CC4.O45.N36 |
CCn1c(CNC(=O)c2ccc(OC)cc2OC)nc2ccccc21 | 435910 | [C][C][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n18c9nc2ccccc21.c17ccc4cc15.C37=O.CC8.C69.N36.O4C.O5C |
Cc1ncc2c(n1)CCCC2NC(=O)c1cc2ccccc2nc1C | 1012483 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C] | Cc1ncc2c(n1)CCCC2N3.c14cc2ccccc2nc1C.C34=O |
Cc1nnc2n1CC(NC(=O)c1nc(-c3ccccc3)cs1)CC2 | 1683403 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][Ring2][Ring1][Ring2] | Cc1nnc2n1CC5CC2.c16nc7cs1.c17ccccc1.C46=O.N45 |
COC(=O)CN(Cc1cnc(-c2cccnc2)s1)C(C)C | 1442119 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][Branch1][C][C][C] | c17cnc8s1.c18cccnc1.C3(=O)C4.N456.C6(C)C.CO3.C57 |
CN(CCN1CCOC1=O)C(=O)Cc1c[nH]c2ccccc12 | 1324315 | [C][N][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.N15CCOC1=O.C3(=O)C6.CN34.C4C5 |
Cc1cc(NC(=O)NCC(C)(C)c2ccncc2)c[nH]c1=O | 1423992 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][NH1][C][Ring2][Ring1][Ring2][=O] | Cc1cc6c[nH]c1=O.c17ccncc1.C5C7(C)C.C34=O.N36.N45 |
CCOC(=O)C1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1 | 1846055 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][NH1][Ring1][O][C][Ring1][P] | c15nc7cc(=O)[nH]1.C16CCCN5C1.C7(F)(F)F.C36=O.CC4.O34 |
Cc1oc(-c2cccs2)nc1C(=O)N(CC1CCOC1)C1CC1 | 1653844 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | Cc1oc8nc16.c18cccs1.C17CCOC1.C36=O.N345.C15CC1.C47 |
Cc1cccc(N(CCC(N)=O)C(=O)c2cc(C)no2)c1 | 951427 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc5c1.c16cc(C)no1.C4CC(N)=O.N345.C36=O |
COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1C(C)(C)C | 975307 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C] | c13ccc5cc14.c15cc(=O)[nH]c(=O)[nH]1.C4(C)(C)C.CO3 |
O=C(NCc1cccc(Cn2ccnc2)c1)C1CC1(Cl)Cl | 1934137 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][N][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c17cccc8c1.n16ccnc1.C15CC1(Cl)Cl.O=C35.N34.C47.C68 |
CC(OC(=O)c1cnccn1)C(=O)N1CCc2ccccc21 | 116276 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c16cnccn1.CC5C4=O.C36=O.O35 |
COc1c(C)cc(Cl)cc1C(=O)C1CCCCN1 | 1248817 | [C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1] | c12c4cc(Cl)cc1C.C13CCCCN1.C34=O.CO2 |
COc1cccc2c1NCC(C)C2N1CCOCC1 | 974048 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13cccc2c1NCC(C)C2N1CCOCC1.CO3 |
CC(C)c1nc(CCNC(=O)CCc2nc3ccccc3[nH]2)cs1 | 934940 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][S][Ring2][Ring1][Branch1] | c18nc2ccccc2[nH]1.c16nc7cs1.C4(=O)CC8.CC6C.C7C5.N45 |
CCc1cc2c(=O)[nH]c(-c3ccc(S(N)(=O)=O)cc3)nc2s1 | 760392 | [C][C][C][=C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][C][=Ring1][P][S][Ring2][Ring1][Ring2] | c14cc2c(=O)[nH]c5nc2s1.c15ccc(S(N)(=O)=O)cc1.CC4 |
Cc1ccc(CN(C)C(=O)CN2CCc3cc(F)ccc3C2)o1 | 1918004 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][O][Ring2][Ring1][=Branch1] | N16CCc2cc(F)ccc2C1.Cc1ccc7o1.C4(=O)C6.N45C.C57 |
CC(C)C(=O)Nc1ccc(OCC(=O)NC(C)C(C)C)cc1 | 1277822 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c17ccc5cc1.CC(C)C2=O.C6(C)C(C)C.C4C3=O.N27.O45.N36 |
O=S(=O)(NCCc1ccoc1)c1ccc(Br)cc1 | 1523948 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Br)cc1.c14ccoc1.C2C4.N23 |
NS(=O)(=O)c1ccc(CNC(=O)C2COc3ccccc3C2)cc1 | 1611112 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1ccc7cc1.C16COc2ccccc2C1.C46=O.C57.N45 |
CCc1onc(C)c1NC(=O)N1CCC(c2ccn[nH]2)CC1 | 1329422 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][C][Ring1][O] | c16onc(C)c15.N14CCC7CC1.c17ccn[nH]1.C34=O.CC6.N35 |
Cc1ccccc1CC(C)(C)NC(=O)NCCc1ccccn1 | 1137395 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ccccc17.c16ccccn1.C7C4(C)C.C23=O.C5C6.N24.N35 |
O=C(Nc1ccc(CN2CCOCC2)cc1)C1CCCCC1 | 335627 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc7cc1.N14CCOCC1.C16CCCCC1.O=C36.N35.C47 |
CCS(=O)(=O)c1ccccc1C(=O)N=c1[nH]c2ccccc2[nH]1 | 829701 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | C3(=O)N=c1[nH]c2ccccc2[nH]1.CCS(=O)(=O)c1ccccc13 |
O=C(NCCc1ccc(Cl)cc1)c1cccc(-n2cnnc2)n1 | 342284 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=N][Ring1][O] | c16ccc(Cl)cc1.c15cccc7n1.n17cnnc1.O=C35.C4C6.N34 |
COc1cc(NCc2ccnn2C2CCCC2)cc(OC)c1 | 329899 | [C][O][C][=C][C][Branch1][P][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c13cc4cc6c1.c17ccnn18.C18CCCC1.CO3.N56.C57.O4C |
Cc1nc(C2(NS(=O)(=O)c3ccc(F)cc3F)CCCC2)no1 | 561740 | [C][C][=N][C][Branch2][Ring1][#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][C][C][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc(F)cc1F.Cc1nc6no1.C146CCCC1.N45 |
CCCS(=O)(=O)N1CCNC(=O)CC1c1ccccc1 | 666723 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCNC(=O)CC13.CCCS2(=O)=O.c13ccccc1 |
CC1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)OCCCO2 | 1777516 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | S3(=O)(=O)c1ccc2c(c1)OCCCO2.CC1Cc2ccccc2N13 |
O=C(c1ccc(F)c(F)c1)N1CCC(c2nnc3ccccn23)CC1 | 1802467 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16nnc2ccccn12.c15ccc(F)c(F)c1.N14CCC6CC1.O=C45 |
CCCNC(=O)C1CC2CCCN2C12C(=O)Nc1ccccc12 | 796151 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C15CC2CCCN2C12C(=O)Nc1ccccc12.CCC4.C35=O.N34 |
CC(C)C(C(=O)NCc1cscn1)n1nnc(-c2ccccc2)n1 | 1664330 | [C][C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | CC(C)C5C3=O.n15nnc7n1.c17ccccc1.c16cscn1.N34.C46 |
CCc1nnsc1C(=O)NCC(C)N1CCc2ccccc21 | 1825411 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N15CCc2ccccc21.c17nnsc16.C4C5C.C36=O.CC7.N34 |
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccncc1)O2 | 1821281 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)NC(=O)C5O2.c16ccncc1.C5C3=O.N34.C46 |
CC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)cc1C | 1907788 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | c17ccc5cc1C.c16cnn8c1.C8C(C)C.CC7=O.C34=O.N35.N46 |
CC(=O)NCCNC(=O)N1CCC1c1ccccc1 | 580992 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.N14CCC17.CC2=O.C5C6.C34=O.N25.N36 |
N#Cc1cccc(S(=O)(=O)Nc2cnn(Cc3ccccc3)c2)c1 | 762099 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc(S4(=O)=O)c1.c15cnn6c1.c17ccccc1.N45.C67 |
Cc1ccc(NC(=O)C(C)(C)C)c(OCC(=O)N(C)C)c1 | 1579508 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c5c1.C2(=O)C(C)(C)C.C4C3=O.N3(C)C.N26.O45 |
COc1ccccc1NCC(=O)NCC1COc2ccccc2C1 | 890299 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C18COc2ccccc2C1.c14ccccc17.C5C3=O.CO4.N57.N36.C68 |
CCC(=O)c1ccccc1OCC(=O)NC(C)(C)C | 1603757 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16ccccc14.CCC6=O.C3C2=O.C5(C)(C)C.O34.N25 |
COc1ccc(Br)c(C(=O)NC(C)C)c1 | 114169 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=N] | c13ccc(Br)c5c1.C25=O.C4(C)C.CO3.N24 |
CN(CCC(O)c1cc2cn[nH]c2cc1Cl)c1ccccc1 | 550722 | [C][N][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][C][=C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2cn[nH]c2cc1Cl.c14ccccc1.C3CC5O.CN34 |
Cc1nn(C)c2cnn(CCCNC(=O)c3cccnc3)c12 | 781382 | [C][C][=N][N][Branch1][C][C][C][C][=N][N][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2cnn7c12.c16cccnc1.C7CC5.C46=O.N45 |
O=C(Nc1ccccc1)c1cc(N2CCOCC2)ccn1 | 1808041 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=N][Ring1][N] | c16cc5ccn1.c14ccccc1.N15CCOCC1.O=C36.N34 |
CN(Cc1ccccc1)C(=O)CCNc1ncnc2nc(N)ccc12 | 1379116 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][O][Ring1][#Branch1] | c16ncnc2nc(N)ccc12.c17ccccc1.C3(=O)CC5.CN34.C47.N56 |
Cc1ccc(C2COCCN2Cc2cccc(-n3cccn3)c2)o1 | 1444067 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][#Branch1] | C17COCCN14.c15cccc6c1.Cc1ccc7o1.n16cccn1.C45 |
CCOC(=O)C(NC(C)=O)(Nc1ccccc1F)C(F)(F)F | 54587 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C56C(F)(F)F.c17ccccc1F.C3(C)=O.CC4.O24.N35.N67 |
CC(C)CCN(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O | 609289 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O] | c15cc2c([nH]c1=O)CCCC2=O.CC(C)CC4.N34C.C35=O |
c1ccc(-n2nccc2-c2nccn2CCn2cccn2)cc1 | 976817 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c1ccc5cc1.n15nccc16.c16nccn13.n14cccn1.C3C4 |
Cc1ccc(C)c(SCC(=O)NCCN2CCOCC2)c1 | 1831380 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c7c1.N15CCOCC1.C6C3=O.C4C5.S67.N34 |
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