SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1cnn2c(=O)cc(-c3ccccc3C)[nH]c12 | 515673 | [C][C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1][C][=Ring1][P][Ring1][=C] | c14cnn2c(=O)cc5[nH]c12.c15ccccc1C.CC4 |
CCN1CCN(C(=O)CCC(=O)Nc2nnc(C)s2)CC1 | 43411 | [C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.C3(=O)CCC4=O.c16nnc(C)s1.CC5.N46 |
COCCC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 | 1318081 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c14ccc(C)c(S(C)(=O)=O)c1.C3CC2=O.CO3.N24 |
COCC1(CNC(=O)C(c2cccc(F)c2)N(C)C)CCCC1 | 1453632 | [C][O][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][C][C][Ring2][Ring1][Ring2] | c19cccc(F)c1.C178CCCC1.C3(=O)C69.N6(C)C.CO4.C47.C58.N35 |
CC(C)c1ccc(OCCNC(=O)c2cscn2)cc1 | 1194368 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][P] | c18ccc5cc1.c17cscn1.CC8C.C4C6.C37=O.O45.N36 |
CCc1cc(NC(=O)N2CC(C)OC(c3ccsc3)C2)n(C)n1 | 1906554 | [C][C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | N15CC8OC(C)C1.c17cc6n(C)n1.c18ccsc1.C45=O.CC7.N46 |
NS(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 | 1065009 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | NS(=O)(=O)N1CCC5CC1.c16ccc(F)cc1.C35=O.N34.C46 |
Cc1nc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2o1 | 278641 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCC(=O)N2.Cc1nc2cc6ccc2o1.C57=O.N56 |
CC1(C)CN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)CCO1 | 1109492 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][C][C][O][Ring2][Ring1][#Branch1] | CC1(C)CN4CCO1.c17cccc8c1.N16CCCC1.C45=O.C68=O.N57 |
CC(C)n1cc(NC(=O)N2CCCC(Nc3ccccc3)C2)cn1 | 1364090 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | N15CCCC8C1.n19cc6cn1.c17ccccc1.CC9C.C45=O.N46.N78 |
COc1ccccc1N(C)CC(=O)Nc1ccccc1F | 1565871 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccccc15.c16ccccc1F.C4C2=O.N45C.CO3.N26 |
CC(C)(C)C(=O)NCC(=O)NC1CCN(C(=O)c2ccoc2)CC1 | 360875 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | C17CCN5CC1.CC(C)(C)C3=O.c18ccoc1.C6C4=O.C58=O.N36.N47 |
CCC(NC(=O)NC(C)(CO)C1CCCCC1)c1nc(C)cs1 | 1313565 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | C17CCCCC1.c16nc(C)cs1.C57(C)CO.CCC46.C23=O.N24.N35 |
CCNC(=O)c1ccc(S(=O)(=O)NC(C)CC)cc1 | 635489 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.C4(C)CC.C26=O.CC3.N23.N45 |
CC(C)c1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1 | 1624001 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.N14CCOCC1.C3CC4.CC6C.N35 |
Cc1cccn(CC(=O)c2cc(C)n(CCC(C)C)c2C)c1=O | 1194787 | [C][C][=C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Ring1][O][C][C][Ring2][Ring1][Branch1][=O] | Cc1cccn4c1=O.c13cc(C)n5c1C.C5CC(C)C.C4C3=O |
CNC(=O)C1CCCN(C(=O)CSc2ccc(F)c(F)c2)C1 | 1200629 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c17ccc(F)c(F)c1.C16CCCN4C1.C4(=O)C5.C36=O.CN3.S57 |
Cn1nc(COc2ccccc2)c(-c2nc3ccccc3n2C)c1N | 310524 | [C][N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1][N] | c17nc2ccccc2n1C.Cn1nc6c7c1N.c15ccccc1.C46.O45 |
COc1ccc(NC(=O)c2cc(F)cc3[nH]cnc23)c2cccnc12 | 769849 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c15ccc6c2cccnc12.c17cc(F)cc2[nH]cnc12.C47=O.CO5.N46 |
Cc1cnn(C)c1C(=O)Nc1nc2c(C)cc(Cl)cc2s1 | 505807 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][Ring1][O] | c14nc2c(C)cc(Cl)cc2s1.Cc1cnn(C)c15.C35=O.N34 |
CC(=O)c1c(F)cccc1NCCc1nnc2ccccn12 | 732614 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15c4cccc1F.CC5=O.C3C6.N34 |
CCN(c1ccc(C)c(N)c1)S(=O)(=O)c1ccc(F)cc1 | 427697 | [C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(F)cc1.c14ccc(C)c(N)c1.N234.CC2 |
COC(=O)c1c(NC(=O)NCCO)sc2c1CC(C)(C)OC2 | 134406 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][S][C][=C][Ring1][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] | c18c7sc2c1CC(C)(C)OC2.C38=O.C45=O.C6CO.CO3.N47.N56 |
CCNC(=O)c1cc(NCCC2CCCC2)ccn1 | 492901 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][=C] | c17cc6ccn1.C18CCCC1.C37=O.C5C8.CC4.N34.N56 |
CCN(C(=O)C(C)Nc1ccc(CC(=O)NC)cc1)c1ccccc1 | 1064690 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc8cc1.c16ccccc1.C2(=O)C5C.C8C3=O.N246.CC4.N57.N3C |
CCOCC1CCN(C(=O)NCc2cn(-c3ccccc3)nn2)C1 | 1314532 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Ring2][Ring1][Ring2] | C1%10CCN4C1.c19cn%11nn1.c1%11ccccc1.C45=O.CC6.O67.C7%10.N58.C89 |
CC(C)(C)OC(=O)N1CCC(c2cc(F)cc(F)c2)C(O)C1 | 981089 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][Ring1][#C] | N14CCC6C(O)C1.c16cc(F)cc(F)c1.CC5(C)C.C34=O.O35 |
CC1(C)CCC(CNC(=O)c2ccc3c(c2)NC(=O)CS3)CC1 | 1358027 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)NC(=O)CS2.CC1(C)CCC7CC1.C46=O.C57.N45 |
COc1cc(NC(=O)c2ccoc2)ccc1N1CCCC1=O | 212908 | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1][=O] | c14cc5ccc17.N17CCCC1=O.c16ccoc1.C36=O.CO4.N35 |
COc1ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)cc1OC | 463702 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][C][O][C] | c13ccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)cc14.CO3.O4C |
CNC(=O)Cn1c(CO)cnc1SCc1c(F)cccc1Cl | 199732 | [C][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.n14c5cnc17.C2(=O)C4.CN2.C5O.S37.C36 |
CCCn1ccc(C(=O)Nc2ncc(Cl)cc2Cl)n1 | 399800 | [C][C][C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c14ncc(Cl)cc1Cl.n16ccc5n1.CCC6.C35=O.N34 |
O=c1[nH]nc2cc(-c3ccccn3)nc(-c3ccccc3)n12 | 1055468 | [O][=C][NH1][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | O=c1[nH]nc2cc4nc5n12.c14ccccn1.c15ccccc1 |
CCn1c(C(=O)N2CCOCC2C2CC2)cc2ccccc21 | 1370249 | [C][C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c4cc2ccccc21.N13CCOCC16.C34=O.C16CC1.CC5 |
Cc1cccc(-c2nc(CNC(=O)C3CCC3)no2)c1 | 451286 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][O][Ring1][=N][=C][Ring2][Ring1][Ring1] | Cc1cccc8c1.c18nc7no1.C16CCC1.C46=O.C57.N45 |
CC(C)c1cc(C(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)no1 | 977474 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=O][C][Ring1][=C][=N][O][Ring2][Ring1][Branch1] | N14CCc2c(nc5[nH]c2=O)C1.c17cc6no1.CC7C.C46=O.N5(C)C |
Cn1c(NC(=O)C2CCCC2)nc2cc(Cl)ccc21 | 697896 | [C][N][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | Cn1c4nc2cc(Cl)ccc21.C15CCCC1.C35=O.N34 |
Cn1nc(C(=O)NCc2cc(-c3ccco3)on2)ccc1=O | 509905 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1nc6ccc1=O.c17cc8on1.c18ccco1.C46=O.N45.C57 |
COc1ccccc1CCCC(=O)N1CCC(=O)CC1 | 1581885 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | c13ccccc14.N12CCC(=O)CC1.C4CCC2=O.CO3 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(CO)C1 | 425793 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | Cc1n[nH]c(C)c1S2(=O)=O.N12CCCC3C1.C3O |
O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)NC1CC1 | 131940 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][Ring1][Ring1] | c16ccc(Cl)c(Cl)c1.O=C2C5.C34=O.C17CC1.N35.N46.N27 |
Cc1cc(C)n(CCn2cc(N)ccc2=O)c(=O)n1 | 486084 | [C][C][C][=C][Branch1][C][C][N][Branch1][#C][C][C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][N][=Ring2][Ring1][C] | Cc1cc(C)n3c(=O)n1.n14cc(N)ccc1=O.C3C4 |
CCCNC(=O)CNC(=O)c1cc(C)n(Cc2cccs2)c1C | 1046489 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][N][C] | c17cc(C)n8c1C.c19cccs1.C3(=O)C6.CCC5.C47=O.N35.N46.C89 |
Cc1ccc2c(c1)CNCC2C(=O)Nc1ccnc(C)c1 | 1256298 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] | Cc1ccc2c(c1)CNCC2C3=O.c14ccnc(C)c1.N34 |
Cc1ccnn1CCCNC(=O)c1ccc(F)cc1 | 63318 | [C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.Cc1ccnn15.C5CC3.C24=O.N23 |
CCc1nc(COC(=O)c2cc(F)ccc2F)cs1 | 1057046 | [C][C][C][=N][C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][P] | c15cc(F)ccc1F.c16nc7cs1.C35=O.CC6.C47.O34 |
CS(=O)(=O)N1CCC(Oc2nc3ccccc3s2)CC1 | 691060 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | c14nc2ccccc2s1.N16CCC5CC1.CS6(=O)=O.O45 |
Cc1cc(S(=O)(=O)Nc2ccnn2C)c(C)cc1Cl | 1585442 | [C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][Ring1][P][Cl] | Cc1cc(S3(=O)=O)c(C)cc1Cl.c14ccnn1C.N34 |
CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(F)cc1 | 64454 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.N12CCCCCC1.C3C2=O.CN34 |
Cc1cnc(CNC(=O)c2cnn(C)c2N)s1 | 1251610 | [C][C][=C][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][Ring1][S] | c15cnn(C)c1N.Cc1cnc6s1.C35=O.C46.N34 |
Cc1cccc(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)n1 | 272925 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] | Cc1cccc6n1.N14CCC7CC1.N15CCOCC1.C7CC5=O.C46=O |
CC(C)(CO)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 | 427094 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(Cl)c(Cl)c1.CC2(C)CO.N23 |
Cc1nc(N)c2c(C)c(C)n(CCc3ccccn3)c2n1 | 489142 | [C][C][=N][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | Cc1nc(N)c2c(C)c(C)n4c2n1.c15ccccn1.C4C5 |
COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1F | 13002 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)N(C)C(=O)NC13.c13ccccc1F.CO2 |
CCc1ccsc1C(=O)Nc1ccccc1CN(CC)C(C)=O | 739825 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=O] | c16ccccc19.c18ccsc17.C27=O.N345.C3(C)=O.CC8.N26.C49.C5C |
Cc1ccc(N2CCCN(C(=O)c3cncnc3C)CC2)nn1 | 1017297 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][S][N][=N][Ring2][Ring1][=Branch1] | N15CCCN4CC1.Cc1ccc5nn1.c16cncnc1C.C46=O |
COCC(C)NC(=O)c1cc(-c2ccc(F)cc2)c(C)s1 | 1292666 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][=N] | c16cc7c(C)s1.c17ccc(F)cc1.C4C5C.C36=O.CO4.N35 |
CC(=O)c1ccc(NC(=O)NCCC(=O)N2CCCCC2)cc1C | 1329578 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | c18ccc7cc1C.N15CCCCC1.C6CC5=O.CC8=O.C34=O.N37.N46 |
CCC(=O)N1CCCC1C1CCCN1c1nccc(C(F)(F)F)n1 | 946741 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] | N12CCCC1C1CCCN13.c13nccc4n1.CCC2=O.C4(F)(F)F |
O=C(CNc1ccc(F)cc1F)Nc1cccc(F)c1 | 323073 | [O][=C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc(F)cc1F.c15cccc(F)c1.O=C2C3.N34.N25 |
CN(CC1CCCCC1)C(=O)c1ccc(-c2ccncc2)[nH]c1=O | 890639 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O] | c15ccc7[nH]c1=O.C16CCCCC1.c17ccncc1.CN34.C35=O.C46 |
CC(NC(=O)c1ccco1)C(=O)Nc1nnc(C(F)F)s1 | 801231 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2] | c15nnc7s1.CC4C3=O.c16ccco1.C26=O.C7(F)F.N24.N35 |
CCOc1cc(NC(=O)C(CC)CC)ccc1OC | 1225419 | [C][C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][O][C] | c14cc6ccc15.C2(=O)C(CC)CC.CC3.O34.N26.O5C |
CCN(C)C(=O)Cc1csc(NC(=O)c2ccco2)n1 | 1084411 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c18csc6n1.c17ccco1.C3(=O)C8.N35C.C47=O.CC5.N46 |
O=S(=O)(C1CC1)N1CCOC2CCC1C2Oc1ncccc1F | 1490540 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][O][C][C][C][C][Ring1][Branch2][C][Ring1][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F] | N15CCOC2CCC1C24.c13ncccc1F.O=S5(=O)C1CC1.O34 |
Cc1cc2ccccc2n1CCC(=O)N1CCOCC(O)C1 | 1155717 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][O][C][Ring1][Branch2] | Cc1cc2ccccc2n14.N13CCOCC(O)C1.C4CC3=O |
CC1CC(c2ccc(F)cc2)CN1C(=O)c1ccccn1 | 1120718 | [C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC1CC5CN13.c15ccc(F)cc1.c14ccccn1.C34=O |
CC(C)N(Cc1ccccc1)C(=O)C1CC2CCC1O2 | 962806 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | C16CC2CCC1O2.c17ccccc1.CC4C.N345.C36=O.C57 |
CCCCn1nc(C(=O)N2CCCC2c2cnn(C)c2)ccc1=O | 944212 | [C][C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring1][=O] | n15nc4ccc1=O.N13CCCC16.c16cnn(C)c1.CCCC5.C34=O |
CNC(=O)Cc1ccccc1NC(=O)CCC(=O)OC | 563311 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C] | c16ccccc15.C4(=O)CCC2=O.C3(=O)C6.CN3.N45.O2C |
Cc1nnc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1N | 402459 | [C][C][=N][N][=C][Branch2][Ring1][O][S][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][#Branch1][N][Ring2][Ring1][Branch1][N] | c16cc(=O)oc2cc3c(cc12)CCC3.Cc1nnc7n1N.S57.C56 |
CCCN(C(=O)C1CC(=O)N(C(C)(C)C)C1)C1Cc2ccccc2C1 | 1406450 | [C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C15Cc2ccccc2C1.C16CC(=O)N7C1.C7(C)(C)C.CCC4.N345.C36=O |
CC1CN(S(=O)(=O)NCC2(c3ccccc3)CCC2)CC(C)O1 | 1652464 | [C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN(S(=O)(=O)N4)CC(C)O1.c16ccccc1.C156CCC1.C45 |
CNC(CCSc1nccc(C)n1)C(=O)OC | 847558 | [C][N][C][Branch1][#C][C][C][S][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][C] | C3(CC4)C2=O.c15nccc(C)n1.CN3.S45.O2C |
COc1ccc(C)cc1CC(=O)Nc1ccccn1 | 233405 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc(C)cc15.c14ccccn1.C5C2=O.CO3.N24 |
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCCCC1 | 1235903 | [N][#C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1nc4oc1S3(=O)=O.c14ccccc1.N13CCCCC1 |
CCCOC(=O)c1cc2cc(Br)cc(OC)c2oc1=O | 90798 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=O] | c16cc2cc(Br)cc5c2oc1=O.CCC4.C36=O.O34.O5C |
CC(Cn1cccn1)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1 | 416955 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c16nc2ccccc2c(=O)[nH]1.C3(=O)CCC6.n15cccn1.CC4C5.N34 |
CCOc1ccc(C(C)NC(C(N)=O)c2ccccc2)cc1 | 1627616 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c18ccccc1.C68C(N)=O.C57C.CC3.O34.N56 |
CC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 72046 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.c14ccccc1.CC5=O.N34C |
O=C(Nc1ccc(N2CCOC2=O)cc1)c1cn[nH]n1 | 1658412 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][=N][NH1][N][=Ring1][Branch1] | c14ccc6cc1.N16CCOC1=O.c15cn[nH]n1.O=C35.N34 |
CCS(=O)(=O)N1CCC(Cc2cccc(F)c2)CC1 | 864105 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCC4CC1.c15cccc(F)c1.CCS3(=O)=O.C45 |
Cn1nnnc1SCc1nnnn1-c1ccccc1 | 295916 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nnnc15.c13nnnn14.c14ccccc1.S25.C23 |
COC(=O)CCNC(=O)CSc1ccccc1C | 445549 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccccc1C.C2(=O)CC4.C3(=O)C5.CO2.N34.S56 |
CCOCCOCC(=O)N1CCc2ccccc2C1 | 1670868 | [C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.C7C3=O.C5C6.CC4.O45.O67 |
COC(=O)CCNC(=O)C(C)Sc1ccc(Br)cc1 | 643327 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C2(=O)CC4.C3(=O)C5C.CO2.N34.S56 |
CC(=O)Nc1ccc(CC(=O)OCc2nc3ccccc3[nH]2)cc1 | 1042794 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18nc2ccccc2[nH]1.c17ccc9cc1.C9C4=O.CC5=O.N57.O46.C68 |
Cc1cc(N(C)C)cc(C)c1NC(=O)c1ncn(-c2ccccc2)n1 | 1430918 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | Cc1cc4cc(C)c15.c16ncn7n1.c17ccccc1.N4(C)C.C36=O.N35 |
COCCCCNC(=O)Nc1ccccc1Cl | 1653640 | [C][O][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C4CCC5.C23=O.CO4.N25.N36 |
Cc1ccc(C(=O)N(C)Cc2ccncc2)cc1NS(C)(=O)=O | 634803 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc7cc16.c18ccncc1.S5(C)(=O)=O.C37=O.N34C.C48.N56 |
COC(=O)c1ccc(C(=O)Nc2ccc(-n3ccnc3)cc2)nc1 | 408570 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][N][=C][Ring2][Ring1][Ring2] | c18ccc7nc1.c16ccc9cc1.n19ccnc1.C48=O.C57=O.CO4.N56 |
Cc1cc(NC(=O)CCSc2cccc(Cl)c2)no1 | 1003542 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][C] | c16cccc(Cl)c1.Cc1cc5no1.C3(=O)CC4.N35.S46 |
O=C(Cc1noc2ccccc12)NCc1cccc(F)c1 | 818049 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15noc2ccccc12.c16cccc(F)c1.O=C3C5.N34.C46 |
COc1ccccc1CNC(=O)Nc1ccc(C)c(C(N)=O)c1 | 909063 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c16ccc(C)c7c1.c14ccccc18.C23=O.C7(N)=O.CO4.C58.N25.N36 |
NC(=O)NCCc1ccc(C(=O)OCC2CC=CCC2)cc1 | 1413101 | [N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c19ccc7cc1.C18CC=CCC1.NC4=O.C6C9.C37=O.N46.O35.C58 |
O=C(CSc1ccccc1)Oc1ccc2c(c1)OCO2 | 131856 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c16ccccc1.O=C3C5.S56.O34 |
Cc1cc(F)ccc1C(=O)Nc1cn(C)cc(Br)c1=O | 1542767 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][=C][Branch1][C][Br][C][Ring1][Branch2][=O] | c13cn(C)cc(Br)c1=O.Cc1cc(F)ccc14.C24=O.N23 |
Cc1cccc(C)c1NC(=O)CNC(=O)CCC(C)C | 375481 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] | Cc1cccc(C)c15.C3(=O)CCC(C)C.C2(=O)C4.N25.N34 |
Cc1cc(C)nc(CN2CCN(CC(C)C)C(=O)C2C)n1 | 1007120 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | N13CCN4C(=O)C1C.Cc1cc(C)nc5n1.C4C(C)C.C35 |
Cc1noc(CCC(=O)Nc2cccc3c2CCCC3)n1 | 1051966 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c15cccc2c1CCCC2.Cc1noc6n1.C6CC4=O.N45 |
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