SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCNC(=O)Cc1csc(NC(=O)C2CC2)n1 | 199585 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O] | c18csc6n1.C3(=O)C8.CCC5.C47=O.C17CC1.N35.N46 |
Cc1nn(CC(=O)OC2CCCC2)c(C)c1Cl | 1231189 | [C][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn5c(C)c1Cl.C14CCCC1.C5C3=O.O34 |
Cc1cccc(C(=O)NCc2nc3ccccc3n2C)c1C | 275001 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C] | c17nc2ccccc2n1C.Cc1cccc6c1C.C46=O.N45.C57 |
CC(C)N(C(=O)C1CC1c1cccc(F)c1)C(C)C | 1200269 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c16cccc(F)c1.C15CC16.CC3C.N234.C25=O.C4(C)C |
COc1ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccc(C)cc1 | 1789326 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccc(C)cc1.CO3 |
O=C(CCN1C(=O)COc2ccccc21)OCC(=O)c1ccccc1 | 118028 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C3CCN1C(=O)COc2ccccc21.c15ccccc1.C4C5=O.O34 |
COc1ccc(CCC(=O)N(C)CC(N)=O)cc1 | 625094 | [C][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][S] | c13ccc5cc1.C5CC2=O.C4C(N)=O.N24C.CO3 |
O=C(C1CNCc2ccccc21)N1CCCCCC1 | 1256257 | [O][=C][Branch1][#C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1] | O=C3C1CNCc2ccccc21.N13CCCCCC1 |
COc1cc(Cc2c(O)n[nH]c2N)c(OC)cc1C | 1115901 | [C][O][C][=C][C][Branch1][=N][C][C][C][Branch1][C][O][=N][NH1][C][=Ring1][=Branch1][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][C] | c13cc5c4cc1C.c16c(O)n[nH]c1N.CO3.C56.O4C |
CC(NC(=O)Cn1cnnc1C#N)c1ccccc1Cl | 651194 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n14cnnc1C#N.c15ccccc1Cl.C2(=O)C4.CC35.N23 |
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccc(F)cc2)n1 | 1917979 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c17ccc(F)cc1.Cn1cnc6n1.c15c[nH]nc17.C35=O.C46.N34 |
CC(c1cccs1)N(C)C(=O)c1ccc(N)cc1 | 494841 | [C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c14ccc(N)cc1.c15cccs1.CC35.N23C.C24=O |
COCCNC(=O)c1ccc(NCC2COc3ccccc3O2)nc1 | 992149 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][=C][Ring2][Ring1][C] | C1%10COc2ccccc2O1.c19ccc8nc1.C5C6.C49=O.CO5.N46.N78.C7%10 |
Nc1ccc(Br)c(C(=O)NC2(CO)CCCCC2)c1 | 736372 | [N][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C] | Nc1ccc(Br)c5c1.C146CCCCC1.C35=O.N34.C6O |
CC(C)(C)NS(=O)(=O)Cc1c(F)cccc1Cl | 228260 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.S3(=O)(=O)C4.CC2(C)C.N23 |
COc1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1OC | 133771 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c17ccccc19.C9(F)(F)F.C37=O.CO4.C68.N36.O5C |
CCOc1ccc(NC(=O)Cn2c(C)nc3ccccc32)cc1 | 116928 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | n18c(C)nc2ccccc21.c16ccc7cc1.C4(=O)C8.CC5.O56.N47 |
CCOCCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 | 622509 | [C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S6(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.C4CC5.CC3.O34.N56 |
COc1ccc(CC(=O)NCC(O)c2ccc3ccccc3c2)cc1 | 993836 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c18ccc2ccccc2c1.c15ccc7cc1.C7C4=O.C6C8O.CO5.N46 |
COC(=O)c1cc(C#N)c(=O)n(Cc2ncc(-c3ccccc3)o2)c1 | 386222 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Ring2][Ring1][Branch1] | c15cc(C#N)c(=O)n6c1.c17ncc8o1.c18ccccc1.C45=O.CO4.C67 |
Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn[nH]1 | 634021 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] | Cc1cc(Br)ccc15.c16cnn[nH]1.C2(=O)C4.C36=O.N25.N34 |
Nc1ccccc1NC(=O)c1ccc2ccccc2c1 | 352709 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.Nc1ccccc14.C35=O.N34 |
Cc1cccnc1NC(=O)COC(=O)c1ccc(F)cc1 | 129440 | [C][C][=C][C][=C][N][=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] | Cc1cccnc15.c16ccc(F)cc1.C3(=O)C4.C26=O.N35.O24 |
COc1ccc(C(=O)c2sccc2C)cc1OC | 1635941 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][=C][O][C] | c13ccc6cc14.c15sccc1C.C56=O.CO3.O4C |
O=C1c2cccnc2C(Nc2cccc(F)c2)N1Cc1cccs1 | 328817 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][S][Ring1][Branch1] | O=C1c2cccnc2C(N3)N14.c13cccc(F)c1.c15cccs1.C45 |
O=C(Nc1ccccc1Cl)C1CN(S(=O)(=O)C2CC2)C1 | 964694 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] | c15ccccc1Cl.S4(=O)(=O)C1CC1.C16CN4C1.O=C36.N35 |
Cc1[nH]c2cc(C3CCN(Cc4cccnc4)C3)nn2c(=O)c1C | 308129 | [C][C][NH1][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=N][N][Ring1][P][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1][C] | Cc1[nH]c2cc7nn2c(=O)c1C.C17CCN5C1.c16cccnc1.C56 |
CCC(CC)C(=O)N1CCN(C(=O)Cc2ccccc2C)CC1 | 990334 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | CCC(CC)C3=O.N13CCN4CC1.c15ccccc1C.C4(=O)C5 |
COCc1ccc(CNS(=O)(=O)N2CCCC(C)C2)cc1 | 623479 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N4S(=O)(=O)N1CCCC(C)C1.c15ccc6cc1.CO3.C35.C46 |
COC(=O)c1cc(CNc2ccc(C#N)cn2)ccc1OC | 746924 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][S][O][C] | c17cc8ccc14.c16ccc(C#N)cn1.C37=O.CO3.C58.N56.O4C |
c1cnc(CC2CCN(c3cnccn3)CC2)nc1 | 1029119 | [C][=C][N][=C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | C16CCN4CC1.c1cnc5nc1.c14cnccn1.C56 |
COc1ccc(NC(=O)c2cccc(OCC(C)C)c2)cn1 | 150491 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c15ccc7cn1.c18cccc6c1.C4C(C)C.C38=O.CO5.N37.O46 |
CCOC(C)c1nc(CNc2cc(CO)ccc2Cl)cs1 | 1459061 | [C][C][O][C][Branch1][C][C][C][=N][C][Branch1][S][C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][Cl][=C][S][Ring1][S] | c16cc9ccc1Cl.c17nc8cs1.C47C.CC3.O34.C58.N56.C9O |
CC(C)NC(=O)CN(C)S(=O)(=O)c1cccs1 | 159826 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.C2(=O)C4.CC3C.N45C.N23 |
O=C(Nc1ccc(NC(=O)c2ccccc2F)nc1)c1ccncc1 | 44099 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc5nc1.c18ccccc1F.c17ccncc1.O=C37.C48=O.N36.N45 |
COC(=O)CC(C)NC(=O)Nc1ccc(F)c(C)c1 | 1285016 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(F)c(C)c1.C2(=O)CC5C.C34=O.CO2.N35.N46 |
O=C(Cc1cccc2cccnc12)NCc1ccccc1 | 440718 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc2cccnc12.c16ccccc1.O=C3C5.N34.C46 |
FC(F)(F)c1ccnc(N2CCC(c3cn[nH]c3)CC2)n1 | 1554521 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][O][=N][Ring1][P] | c15ccnc4n1.N14CCC6CC1.c16cn[nH]c1.FC5(F)F |
Cc1cccc(OCCNC(=O)N2CCC(C(N)=O)CC2)c1 | 414015 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N14CCC8CC1.C5C7.C34=O.C8(N)=O.O56.N37 |
Cc1csc(NC(=O)C2CN(C(=O)c3ccc(F)c(F)c3)C2)n1 | 964877 | [C][C][=C][S][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c18ccc(F)c(F)c1.Cc1csc6n1.C17CN5C1.C47=O.C58=O.N46 |
CCCNC(=O)NCc1cccnc1OCCC | 677059 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C] | c18cccnc15.CCC6.C23=O.C4CC.N26.N37.C78.O45 |
C=CCOC1CCN(Cc2cccnc2)C1Cc1ccncc1 | 1512464 | [C][=C][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C14CCN5C16.c17cccnc1.c18ccncc1.C=CC3.O34.C57.C68 |
Cc1nonc1NC(=O)C(C)Oc1ccccc1Cl | 394344 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.Cc1nonc15.C2(=O)C3C.N25.O34 |
COCc1ccccc1NCC(=O)Nc1ccc(CC#N)cc1 | 764667 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] | c17ccccc15.c16ccc8cc1.C4C2=O.C8C#N.CO3.C37.N45.N26 |
COc1ccc(O)c(C(=O)Nc2c(C)n[nH]c2C)c1 | 481465 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(O)c6c1.c15c(C)n[nH]c1C.C36=O.CO4.N35 |
Cc1cccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)n1 | 1627649 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=N][Ring2][Ring1][Ring1] | c16c(C)cc(C)[nH]c1=O.Cc1cccc5n1.C35=O.N34.C46 |
O=C(Cc1ccc[nH]1)Nc1ccc(NC(=O)C2CCCO2)cc1 | 1336037 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c18ccc[nH]1.C17CCCO1.O=C3C8.C47=O.N35.N46 |
COC(=O)CCC(=O)Nc1nc(C2CC2)cs1 | 477190 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | C3(=O)CCC4=O.c15nc6cs1.C16CC1.CO3.N45 |
Cc1ccc(C(=O)NCC2CCCOC2)c(=O)[nH]1 | 1077748 | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][P] | Cc1ccc5c(=O)[nH]1.C16CCCOC1.C35=O.N34.C46 |
COC(=O)C(NC(=O)CSc1ccncc1)C(C)C | 459253 | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C2(=O)C4C(C)C.c16ccncc1.C3(=O)C5.CO2.N34.S56 |
Cn1cc(C2OC(CO)C(O)C2O)c(=O)n(C)c1=O | 270966 | [C][N][C][=C][Branch1][S][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1cc4c(=O)n(C)c1=O.C14OC3C(O)C1O.C3O |
Cc1noc(COc2ccc(Cl)c3ccccc23)n1 | 1199233 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15ccc(Cl)c2ccccc12.Cc1noc6n1.C46.O45 |
O=C(Nc1cc(C2CC2)nn1-c1ncccn1)c1ccncc1F | 1182192 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c14cc7nn16.c15ccncc1F.c16ncccn1.O=C35.C17CC1.N34 |
O=C(NCc1nc(-c2ccccc2Cl)no1)c1cccs1 | 134268 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc1Cl.c16nc7no1.c15cccs1.O=C35.N34.C46 |
CNC(=O)c1ccccc1C#CCNS(=O)(=O)c1ccc(C)cc1 | 1753930 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccccc1C#CC3.S4(=O)(=O)c1ccc(C)cc1.C25=O.CN2.N34 |
Cc1cc(O)ccc1NC(=O)CCOC(C)CC(C)C | 1310416 | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1cc(O)ccc15.C4(C)CC(C)C.C2(=O)CC3.N25.O34 |
CCC(O)CN1CCN(C(=O)c2ccc(OC)c3ccccc23)CC1 | 955701 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17ccc5c2ccccc12.N16CCN4CC1.CCC(O)C6.C47=O.O5C |
CS(=O)(=O)NCCCNC(=O)Cc1ccc(F)c(F)c1 | 1294836 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.CS5(=O)=O.C3CC4.C2(=O)C6.N35.N24 |
O=C1CC(C(=O)Nc2cccnc2)c2ccc(F)cc2N1 | 1790558 | [O][=C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2] | O=C1CC(C3=O)c2ccc(F)cc2N1.c14cccnc1.N34 |
CC(Cn1cccn1)NC(=O)c1cnn(Cc2ccccc2Cl)c1 | 1802970 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N] | c18ccccc1Cl.c15cnn7c1.n16cccn1.CC4C6.C35=O.N34.C78 |
O=C(CSc1ncccn1)N1CCN(c2ccc(F)cc2)CC1 | 208780 | [O][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN5CC1.c15ccc(F)cc1.c16ncccn1.O=C3C4.S46 |
CN(CCC#N)C(CO)c1cccc(Br)c1 | 1482450 | [C][N][Branch1][Branch1][C][C][C][#N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C2CC#N.C34CO.CN23 |
CCN(C(=O)c1ccc(F)c(COC)c1)c1cccnc1 | 1181886 | [C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring2][C][O][C][=C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)c7c1.c15cccnc1.N245.C26=O.CC4.C37.O3C |
CN(CC1CCCC1)C(=O)CNS(=O)(=O)c1cnn(C)c1 | 856577 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | S5(=O)(=O)c1cnn(C)c1.C16CCCC1.C2(=O)C4.CN23.C36.N45 |
CCS(=O)(=O)c1nsc(NC(=O)Cc2ccc(F)cc2)n1 | 1752780 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S] | CCS(=O)(=O)c1nsc4n1.c15ccc(F)cc1.C3(=O)C5.N34 |
COCC(=O)Nc1c(-c2ccsc2)n[nH]c1C | 455236 | [C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][NH1][C][=Ring1][#Branch2][C] | c15c6n[nH]c1C.c16ccsc1.C4C3=O.CO4.N35 |
COc1ccc(C(O)CNC(=O)Nc2cccnc2OC)cc1 | 651871 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.c18cccnc15.C9(O)C7.C34=O.CO6.N37.N48.O5C |
COC(=O)CCCNC(=O)c1cc(F)c(F)cc1Cl | 568721 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl] | c15cc(F)c(F)cc1Cl.C2(=O)CCC4.C35=O.CO2.N34 |
O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)c1ccco1 | 179151 | [O][=C][Branch2][Ring1][O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][S][C][=C][N][Ring1][#C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14c6nc2sccn12.c16ccc(F)cc1.c15ccco1.O=C35.N34 |
O=C(Nc1ccc(Br)cc1)c1cc(F)cc2[nH]cnc12 | 644798 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.c14ccc(Br)cc1.O=C35.N34 |
Cc1ccc(C)c(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)c1 | 1688214 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c7c1.N14CCN5CC1.C16CCCCC1.C47=O.C56=O |
Nc1ccc2onc(CC(=O)Nc3nccs3)c2c1 | 1140591 | [N][C][=C][C][=C][O][N][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2onc6c2c1.c15nccs1.C6C4=O.N45 |
Cc1nc(CNC(=O)c2cncn2-c2ccccc2)c(C)s1 | 1730803 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1nc6c(C)s1.c15cncn17.c17ccccc1.C35=O.C46.N34 |
CN(C)c1ncccc1C(=O)Nc1ccc(Br)cc1F | 1631129 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.c13ncccc15.CN3C.C25=O.N24 |
Cc1sc(-c2ccco2)nc1C(=O)N(C(C)C)C1CCOCC1 | 1891549 | [C][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] | Cc1sc7nc16.C15CCOCC1.c17ccco1.C36=O.N345.C4(C)C |
Cc1nc(C)c(C(C)NC(=O)NCC(C)C)s1 | 676889 | [C][C][=N][C][Branch1][C][C][=C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][S][Ring1][S] | Cc1nc(C)c6s1.C5C(C)C.C46C.C23=O.N24.N35 |
Cc1nc(C(=O)NCCc2ccc(F)cc2)cs1 | 1660258 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][P] | c16ccc(F)cc1.Cc1nc5cs1.C35=O.C4C6.N34 |
COc1ccc(CN(C)C(=O)Nc2cn[nH]c2)cc1F | 667063 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][P][F] | c15ccc8cc1F.c17cn[nH]c1.N36C.C34=O.CO5.C68.N47 |
CCNC(=O)C(C)NS(=O)(=O)c1ccc(N)cc1Cl | 469769 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | S5(=O)(=O)c1ccc(N)cc1Cl.C2(=O)C4C.CC3.N23.N45 |
Cc1c(C(=O)Nc2ncc(C(N)=O)s2)cnn1-c1ccccc1 | 1537482 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c6cnn17.c14ncc5s1.c17ccccc1.C36=O.C5(N)=O.N34 |
O=C(Cc1cccc(O)c1)N(Cc1ccco1)CC1CCCO1 | 1462506 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c17cccc(O)c1.c16ccco1.C15CCCO1.O=C2C7.N234.C36.C45 |
CC(=O)NC(C)C(=O)Nc1ccc(CCN2CCOCC2)cc1 | 1224265 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc8cc1.N16CCOCC1.C5(C)C4=O.CC3=O.C8C6.N35.N47 |
CC(=O)Nc1ccc(CC(=O)Nc2sc3c(c2C)CCCC3)cc1 | 1080215 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16sc2c(c1C)CCCC2.c17ccc8cc1.C8C5=O.CC4=O.N47.N56 |
CN(C)c1ncc2c(n1)CN(C(=O)Cc1ccc(F)cc1)CC2 | 1175176 | [C][N][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | c14ncc2c(n1)CN3CC2.c15ccc(F)cc1.C3(=O)C5.CN4C |
N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1)CCC2 | 91319 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | N#Cc1cc2c(nc16)CCC2.c15ccccc1.C4C3=O.S46.N35 |
Cn1cccc1C(=O)NCc1ccccc1-n1ccnc1 | 1569873 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | c15ccccc16.Cn1cccc14.n16ccnc1.C24=O.N23.C35 |
CC1COCC(C)N1Cc1coc(-c2cccs2)n1 | 1887950 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | CC1COCC(C)N13.c14coc5n1.c15cccs1.C34 |
Cc1cnc(C(=O)N2CC3CC4CC(C3)CC2C4)cn1 | 690604 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring1] | N15CC2CC3CC(C2)CC1C3.Cc1cnc6cn1.C56=O |
COc1ccc2oc(CN3CC4(CCOC4)CCC3=O)nc2c1 | 1918913 | [C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][#Branch2][=O][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | N16CC2(CCOC2)CCC1=O.c15ccc2oc7nc2c1.CO5.C67 |
CCN(CC)C(=O)c1ccc(NC(=O)COc2ccccc2F)cc1 | 74843 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c1%10ccc9cc1.c16ccccc1F.C4(=O)C5.N378.C3%10=O.CC7.C8C.N49.O56 |
COCCn1nc(C(=O)N2CCCC2c2ccc(F)cc2)ccc1=O | 564569 | [C][O][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Ring2][=O] | n16nc5ccc1=O.c17ccc(F)cc1.N13CCCC17.C4C6.C35=O.CO4 |
COc1cc(NC(=O)c2c(C)[nH]c(C)c2C)cc(OC)c1OC | 979784 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.c18c(C)[nH]c(C)c1C.C38=O.CO4.N37.O5C.O6C |
CCOCc1ccccc1CNS(=O)(=O)N1CC(C)OC(C)C1 | 1818165 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | N4S(=O)(=O)N1CC(C)OC(C)C1.c15ccccc16.CC2.O23.C35.C46 |
COc1ccc(CCNc2ncnc3c2nnn3C)cc1 | 102222 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16ncnc2c1nnn2C.c14ccc7cc1.C7C5.CO4.N56 |
COc1cc(C)c(CNc2cnn(CC(F)F)c2)cc1OC | 1382524 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c13cc(C)c8cc14.c16cnn7c1.C7C(F)F.CO3.C58.N56.O4C |
O=C(Nc1cc(-c2cccnc2)n[nH]1)c1ccnc(OC2CCC2)c1 | 1481880 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c17ccnc4c1.c16cc8n[nH]1.c18cccnc1.C15CCC1.O=C37.N36.O45 |
CC(NC(=O)Nc1ccccc1)C(=O)N(C)C(C)C1CC1 | 1057805 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] | c17ccccc1.CC5C4=O.C23=O.N46C.C68C.C18CC1.N25.N37 |
Cn1c(=O)oc2cc(NC(=O)NCC(C)(C)C(N)=O)ccc21 | 1158560 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | Cn1c(=O)oc2cc6ccc21.C5C(C)(C)C(N)=O.C34=O.N36.N45 |
Cc1ccccc1OCC(=O)Nc1cccnc1N1CCOCC1 | 1844430 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc14.c16cccnc15.N15CCOCC1.C3C2=O.O34.N26 |
COc1ccc(C(=O)N2CC(=O)Nc3ccccc32)c(OC)c1 | 927754 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CC(=O)Nc2ccccc21.c15ccc7c6c1.C47=O.CO5.O6C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.