SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(O)c1cnc(N(C)Cc2cccc(Br)c2)s1 | 751567 | [C][C][Branch1][C][O][C][=C][N][=C][Branch1][P][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][#C] | c16cccc(Br)c1.c15cnc4s1.CC5O.N34C.C36 |
CN1CCN(C(=O)COc2ccccc2F)C(C(N)=O)C1 | 1025638 | [C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring2] | CN1CCN3C6C1.c15ccccc1F.C3(=O)C4.C6(N)=O.O45 |
Cc1csc(CN2CC(OCc3ccccn3)C3OCCCC32)n1 | 1490108 | [C][C][=C][S][C][Branch2][Ring1][O][C][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][P][=N][Ring2][Ring1][#Branch1] | N16CC5C2OCCCC21.Cc1csc7n1.c18ccccn1.C67.O45.C48 |
COC(=O)NCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 751076 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] | c16cc7cc8c1.C5C4=O.C7(F)(F)F.C8(F)(F)F.C23=O.CO2.N35.N46 |
CCc1nc2n(n1)CCCC2Nc1ccnc(C(C)(C)C)n1 | 1314912 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2] | c14nc2n(n1)CCCC2N3.c13ccnc5n1.C5(C)(C)C.CC4 |
CCOc1cccc(OCCc2nc(C)c(N)c(C)n2)c1 | 1883551 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][=Branch2][=C][Ring2][Ring1][C] | c17nc(C)c(N)c(C)n1.c15cccc6c1.C4C7.CC3.O35.O46 |
CNc1ncc(S(=O)(=O)NCc2ccnn2C)cn1 | 972166 | [C][N][C][=N][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=N][Ring1][P] | c15ncc(S4(=O)=O)cn1.c16ccnn1C.CN5.N34.C36 |
Cc1cccc(=O)n1CCC(=O)N1CCCC1c1nc(C(C)C)no1 | 1453809 | [C][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2] | Cc1cccc(=O)n13.N12CCCC15.c15nc4no1.C3CC2=O.C4(C)C |
CCc1onc(C)c1NC(=O)c1nc(SC)n2ccccc12 | 1326177 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Ring1][S][C][N][C][=C][C][=C][C][=Ring1][O][Ring1][=Branch1] | c15nc7n2ccccc12.c16onc(C)c14.C35=O.CC6.N34.S7C |
CNC(=O)c1cnc(C=Cc2cc(F)c(F)c(F)c2)s1 | 1109346 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][S][Ring1][S] | C=5c1cc(F)c(F)c(F)c1.c14cnc(C=5)s1.C34=O.CN3 |
CCN(CC1CCCO1)C(=O)c1cc(Cl)c[nH]1 | 690003 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c15cc(Cl)c[nH]1.C16CCCO1.N234.C25=O.CC3.C46 |
CC(Oc1cccc(F)c1)C(=O)N1CCc2cc(F)ccc2C1 | 1742344 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c15cccc(F)c1.CC4C3=O.O45 |
CNC(=O)c1cccc(CNC(=O)CCC(=O)c2cccs2)c1 | 362755 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c17cccc8c1.C4(=O)CCC6=O.c16cccs1.C37=O.CN3.C58.N45 |
OCCCn1ccc(-c2cccc(-c3ccc(F)cn3)c2)n1 | 365072 | [O][C][C][C][N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][Ring1][=N][=N][Ring2][Ring1][C] | c15cccc6c1.c16ccc(F)cn1.n14ccc5n1.OCCC4 |
CC(C)NS(=O)(=O)C1CCOCC1Cc1ccc(Cl)cc1 | 1449923 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S3(=O)(=O)C1CCOCC14.c15ccc(Cl)cc1.CC2C.N23.C45 |
COCCC1CCN(C(=O)C(C)CN2CCOCC2)CC1 | 869309 | [C][O][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][P] | C16CCN3CC1.C3(=O)C(C)C5.N15CCOCC1.C4C6.CO4 |
CCN(C(=O)Nc1cccc(N)c1)C(C)COC | 576644 | [C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C][O][C] | c17cccc(N)c1.C6(C)C4.N256.C23=O.CC5.N37.O4C |
Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)COC2 | 1408209 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.Cc1ccccc15.C4CCC3=O.O45.N36 |
COC(=O)C(C)(COc1ccccc1)NC(=O)C1CC=CC1 | 1166126 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | C2(=O)C6(C)C4.c15ccccc1.C17CC=CC1.C37=O.CO2.O45.N36 |
Cc1nc(SCC(=O)NC2CC2)n(C2CC2)c1C | 441222 | [C][C][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][S][C] | Cc1nc7n6c1C.C4C3=O.C15CC1.C16CC1.S47.N35 |
CCN(CC1CC1)C(=O)Nc1ccc(CC(=O)NC(C)C)cc1 | 958502 | [C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c18ccc%10cc1.C%10C4=O.N256.C19CC1.C23=O.C7(C)C.CC5.C69.N38.N47 |
Cc1ccccc1-n1ncc(C(=O)Nc2cccc3cn[nH]c23)c1C | 618392 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=C][Ring1][P][C] | c15cccc2cn[nH]c12.Cc1ccccc17.n17ncc6c1C.C46=O.N45 |
Cc1cc(C(C)NC(=O)CCCNC(=O)C(C)(C)C)c(C)s1 | 619763 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc6c(C)s1.C2(=O)CCC5.C3(=O)C(C)(C)C.C46C.N24.N35 |
CCNC(=O)c1ccc(CNC(=O)c2ccc(OC(C)C)nc2)cc1 | 622076 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c19ccc%11cc1.c1%10ccc6nc1.C39=O.C4%10=O.C5(C)C.CC7.N37.C8%11.N48.O56 |
COC(=O)c1ccc(C(=O)N2CCNC(=O)C2C(C)C)s1 | 947954 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C][S][Ring1][P] | N14CCNC(=O)C17.c15ccc6s1.C35=O.C46=O.C7(C)C.CO3 |
CNC(=O)CN(c1ccccc1OC)S(C)(=O)=O | 4272 | [C][N][C][=Branch1][C][=O][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc13.C2(=O)C4.S5(C)(=O)=O.N456.CN2.O3C |
Cc1cc(CNC(=O)CCSc2ccccc2)c(C)o1 | 967633 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1] | Cc1cc6c(C)o1.c17ccccc1.C3(=O)CC5.C46.N34.S57 |
O=C(NC(Cc1nccn1C(F)F)c1ccccc1)c1ccccc1 | 888249 | [O][=C][Branch2][Ring1][#Branch2][N][C][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nccn15.c17ccccc1.c14ccccc1.C37C6.O=C24.C5(F)F.N23 |
CCOc1ccc(C(C)NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1 | 1611364 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][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][Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCC(=O)N2.c16ccc9cc1.C79C.C48=O.CC5.O56.N47 |
CCCCN(CC(F)(F)F)C(=O)c1cnc2[nH]nc(C)c2c1 | 913736 | [C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16cnc2[nH]nc(C)c2c1.C5C(F)(F)F.CCCC4.N345.C36=O |
O=C(NCc1ccccc1)c1ccc2c(c1)nc1n2CCOC1 | 1780309 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)nc1n2CCOC1.c16ccccc1.O=C35.N34.C46 |
Cc1ccc(-c2c(C)sc3ncn(CC(N)=O)c(=O)c23)cc1 | 52637 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][Branch1][C][C][S][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15c(C)sc2ncn4c(=O)c12.Cc1ccc5cc1.C4C(N)=O |
O=C(Cc1cccc2cccnc12)NCCc1ccccc1 | 517137 | [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][=C][Ring1][=Branch1] | c15cccc2cccnc12.c16ccccc1.O=C3C5.C4C6.N34 |
O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1ccccn1 | 685575 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | N15CCN6C1=O.c16ccc(F)cc1.c14ccccn1.O=C3C5.N34 |
CC(NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C1CCCO1 | 1628494 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][C][C][C][C][O][Ring1][Branch1] | c14ccc(S(=O)(=O)C(F)F)cc1.C15CCCO1.CC35.C24=O.N23 |
Cn1cnc(CNS(=O)(=O)N2CCCCC2)n1 | 1428695 | [C][N][C][=N][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][S] | N3S(=O)(=O)N1CCCCC1.Cn1cnc4n1.C34 |
Cc1ccc(OC2CCN(Cc3scnc3C)CC2)cc1C | 1423933 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.C14CCN6CC1.c17scnc1C.O45.C67 |
O=C1CC(CNc2nccc(-c3ccccn3)n2)CN1C1CCCC1 | 1506837 | [O][=C][C][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][C][N][Ring2][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] | O=C1CC6CN17.c15nccc8n1.c18ccccn1.C17CCCC1.C46.N45 |
O=C(NCc1ccc(F)cc1)Nc1cccc(N2CCNC2=O)c1 | 638616 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | c17ccc(F)cc1.c16cccc8c1.N18CCNC1=O.O=C34.N35.C57.N46 |
COc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1OC | 278405 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc6cc15.n17ccc8n1.C3(=O)C7.C8(F)(F)F.CO4.N36.O5C |
CC(C)(C)C(NC(=O)c1cc(C(N)=O)cs1)c1ccc(F)cc1 | 766873 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.CC(C)(C)C36.c14cc5cs1.C24=O.C5(N)=O.N23 |
CCc1ccccc1NC(=O)CCC(C#N)c1ccncc1 | 1128845 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)CCC5C#N.c14ccccc13.c15ccncc1.CC4.N23 |
CC1CN(S(=O)(=O)Nc2ccc(F)cc2)CC(C)O1 | 1702527 | [C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN(S(=O)(=O)N3)CC(C)O1.c13ccc(F)cc1 |
O=C(Cn1cc(NC(=O)Nc2cccnc2)cn1)NC1CCCC1 | 795962 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1] | n19cc6cn1.c17cccnc1.C18CCCC1.O=C3C9.C45=O.N46.N57.N38 |
O=C(CCNC(=O)c1cccc2nscc12)Nc1ccccc1 | 1170866 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cccc2nscc12.c16ccccc1.O=C3CC5.C47=O.N45.N36 |
Cc1cc(NC(=O)N2Cc3ccccc3CC2C(N)=O)no1 | 1802616 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][Branch1][C][N][=O][=N][O][Ring2][Ring1][Branch1] | N15Cc2ccccc2CC17.Cc1cc6no1.C45=O.C7(N)=O.N46 |
COc1ccc(CCNC(=O)Cc2ccccc2F)cc1OC | 89323 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18ccccc1F.C3(=O)C8.C7C6.CO4.N36.O5C |
NC(=O)C1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1 | 1861637 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | c15c(Cl)cccc1Cl.C16CCN3CC1.C3(=O)C4.NC6=O.O45 |
CC(Oc1ccccc1C#N)C(=O)Nc1ccc2c(c1)COC2 | 1741112 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.c15ccccc1C#N.CC4C3=O.O45.N36 |
O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1 | 1763273 | [O][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccc(F)c(Cl)c1.N12CCCC1.O=C2C3.N34 |
Cc1cnc(C(=O)N(Cc2ccccc2)C(C)C)cn1 | 248183 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1cnc6cn1.c17ccccc1.C36=O.N345.C5(C)C.C47 |
CCC(C)n1ncc(S(=O)(=O)NCC(C)C)c1N | 1245606 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=N][N] | n14ncc(S3(=O)=O)c1N.CCC4C.C2C(C)C.N23 |
CC1CC(C)CN(C(=O)c2cc(F)c(F)c(F)c2)C1 | 850045 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | c14cc(F)c(F)c(F)c1.CC1CC(C)CN3C1.C34=O |
CCc1ccc(C(=O)NC2CCSc3c(F)cccc32)o1 | 1053799 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][O][Ring2][Ring1][Ring1] | N4C1CCSc2c(F)cccc21.c16ccc5o1.C45=O.CC6 |
N#Cc1ncn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1 | 264338 | [N][#C][C][N][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][N][=Ring2][Ring1][Ring2] | c14cc6ccc1Cl.N#Cc1ncn5n1.C5C3=O.C6(F)(F)F.N34 |
CCCc1nc(C)c(C(=O)N2CCCC(c3nncn3C)C2)s1 | 937869 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N][S][Ring2][Ring1][Ring2] | c16nc(C)c5s1.N14CCCC7C1.c17nncn1C.CCC6.C45=O |
O=C(C(O)c1ccc(Cl)cc1)N1CCCCC1 | 786458 | [O][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c13ccc(Cl)cc1.N12CCCCC1.O=C2C3O |
CCOCC(=O)N1CCC(O)(CCOC)C(C)C1 | 1407409 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][O][C][C][Branch1][C][C][C][Ring1][N] | N12CCC6(O)C(C)C1.C4C2=O.C6C5.CC3.O34.O5C |
Cc1nc(C2CN(Cc3ccccc3C)CCO2)no1 | 1479037 | [C][C][=N][C][Branch2][Ring1][Branch1][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][=C][=N][O][Ring2][Ring1][Ring1] | C16CN4CCO1.c15ccccc1C.Cc1nc6no1.C45 |
CCCCn1c(-c2cc(C)ccc2OC)ccc(CO)c1=O | 1250404 | [C][C][C][C][N][C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][Ring1][C][O][C][Ring1][P][=O] | n14c6ccc5c1=O.c16cc(C)ccc13.CCCC4.O3C.C5O |
Cc1ccc(-c2cc(C(=O)N(C)Cc3nonc3C)n[nH]2)cc1 | 910078 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][O][N][=C][Ring1][Branch1][C][=N][NH1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18cc6n[nH]1.c17nonc1C.C46=O.N45C.C57 |
CCOC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1 | 1683805 | [C][C][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch1] | C15CCN3CC1.c17ccccc16.C3(=O)CC7.O6C(F)(F)F.CC4.O45 |
O=C(OC(C(=O)NCc1ccco1)c1cccnc1)c1cccs1 | 461727 | [O][=C][Branch2][Ring1][#Branch2][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c18cccnc1.C48C3=O.c17ccco1.c16cccs1.O=C26.O24.N35.C57 |
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccnc(OC2CCCC2)c1 | 564876 | [O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | n17ccc(=O)[nH]c1=O.c18ccnc4c1.C15CCCC1.O=C3C7.N36.C68.O45 |
Cc1cc(NC(=O)C(C)OCc2ccccc2)ccn1 | 1059764 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring1] | Cc1cc6ccn1.c17ccccc1.C3(=O)C4C.N36.O45.C57 |
COc1ccccc1CN(C(=O)Nc1ccc(C#N)cc1)C1CC1 | 1829992 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16ccc(C#N)cc1.c14ccccc18.N257.C23=O.C17CC1.CO4.C58.N36 |
CC(C)(C)OC(=O)NCCC(=O)OCC#Cc1ccccc1 | 1225786 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C6C#Cc1ccccc1.C7CC3=O.CC5(C)C.C24=O.O25.N47.O36 |
COCc1ccc(CNC(=O)c2ccc(F)cc2F)cc1 | 423477 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c16ccc(F)cc1F.c17ccc8cc1.C36=O.CO4.C47.C58.N35 |
COCC(=O)Nc1nnc(CSc2ccccc2)s1 | 137189 | [C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c16nnc7s1.c18ccccc1.C4C3=O.CO4.N36.C57.S58 |
COC(C(=O)N(C)CCOc1ccccc1C)c1ccccc1 | 830535 | [C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1C.c17ccccc1.C37C2=O.N26C.C6C4.CO3.O45 |
CCC1CCCCN1C(=O)CN1CCc2cc(F)ccc2C1 | 1415834 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.C15CCCCN13.C3(=O)C4.CC5 |
CCc1nccn1S(=O)(=O)c1ccc(Br)cc1 | 290521 | [C][C][C][=N][C][=C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c12nccn1S(=O)(=O)c1ccc(Br)cc1.CC2 |
CC(C)CNC(=O)C1CC(=O)CC1C(=O)NCC(C)C | 1291899 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | C16CC(=O)CC17.CC(C)C4.C5C(C)C.C26=O.C37=O.N24.N35 |
O=C1COc2cc(NC(=O)c3ccc(-n4cccc4)cc3)ccc2N1 | 1570926 | [O][=C][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1COc2cc6ccc2N1.c17ccc8cc1.n18cccc1.C57=O.N56 |
Cc1ccncc1NC(=O)C1CSc2nccc(=O)n2C1 | 1399118 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O] | C15CSc2nccc(=O)n2C1.Cc1ccncc14.C35=O.N34 |
Cc1cnc(NC(=O)Cc2coc3c(C)c(C)ccc23)s1 | 161641 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c16coc2c(C)c(C)ccc12.Cc1cnc5s1.C4(=O)C6.N45 |
CC(C)(NC(=O)NCc1cn2ccsc2n1)c1ccc(F)cc1 | 1689481 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cn2ccsc2n1.c18ccc(F)cc1.CC58C.C34=O.N35.N46.C67 |
CNC(=O)CCNC(=O)c1ccccc1NC(C)C | 849453 | [C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][C] | c17ccccc16.C2(=O)CC4.C37=O.C5(C)C.CN2.N34.N56 |
Cc1nc(C(=O)NCCc2c[nH]c3ccccc23)cs1 | 679154 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c17c[nH]c2ccccc12.Cc1nc6cs1.C46=O.C5C7.N45 |
Cn1nnc2cc(C(=O)N3CCCc4ccccc43)ccc21 | 862363 | [C][N][N][=N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1nnc2cc6ccc21.N15CCCc2ccccc21.C56=O |
Cc1cc(C)c(NC(=O)Cn2c(=O)cnc3ccccc32)c(C)n1 | 1539154 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | n16c(=O)cnc2ccccc21.Cc1cc(C)c5c(C)n1.C4(=O)C6.N45 |
O=C(CCCNC(=O)c1cccs1)Oc1ccc2c(c1)CCC2 | 636763 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.O=C3CCC6.c17cccs1.C47=O.N46.O35 |
COc1ccccc1CN1C(=O)C(NC(C)=O)c2ccccc21 | 166192 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C5N1C(=O)C(N3)c2ccccc21.c14ccccc15.C3(C)=O.CO4 |
COC(C(=O)NCc1c(C)cc(C)[nH]c1=O)c1ccccc1 | 1336493 | [C][O][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][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c(C)cc(C)[nH]c1=O.c15ccccc1.C35C2=O.CO3.N24.C46 |
CCC(C)C(=O)NCCC(=O)Nc1cccc(C)n1 | 690196 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1] | c15cccc(C)n1.CCC(C)C2=O.C4CC3=O.N24.N35 |
CCN(Cc1cccc(C)c1)C(=O)CNC(=O)Nc1cccc(C)c1 | 564696 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c19cccc(C)c1.c18cccc(C)c1.C2(=O)C7.N256.C34=O.CC5.C69.N37.N48 |
COc1ccc(C(O)C(C)NC(=O)c2cccc(OC(C)C)n2)cc1 | 1318605 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.c18cccc5n1.C9(O)C7C.C38=O.C4(C)C.CO6.N37.O45 |
COc1cc(C)c(C(=O)N(C(C)C)C2CCC2)cc1OC | 1299403 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=C][Ring1][P][O][C] | c14cc(C)c8cc15.C17CCC1.C38=O.N367.C6(C)C.CO4.O5C |
CC(C)CNC(=O)Cn1c(=O)oc2cc(Br)ccc21 | 565310 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][O] | n15c(=O)oc2cc(Br)ccc21.CC(C)C4.C3(=O)C5.N34 |
C#CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 | 1084269 | [C][#C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc6cc1.C#CCCC3=O.C26=O.C4(C)C.N35.O24 |
CC=Cc1ccc(OCC(=O)C(C#N)c2ccccn2)c(OC)c1 | 692829 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C=6c1ccc4c5c1.C3C(=O)C7C#N.c17ccccn1.CC=6.O34.O5C |
CCN1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 | 322060 | [C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.c17ccccc1.C3(=O)CC6.C47=O.CC5.N46 |
CSc1nc(C)cc(C(=O)Nc2ccn(Cc3ccccc3)n2)n1 | 541227 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=N][Ring2][Ring1][=Branch1] | c19nc6cc(C)n1.c15ccn7n1.c18ccccc1.C46=O.CS9.N45.C78 |
C=CCOC(=O)CCc1cnn(-c2ccccc2)c1 | 1051274 | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c15cnn6c1.c16ccccc1.C3(=O)CC5.C=CC4.O34 |
COC(=O)C(C)Sc1nc2ccccc2c2nc(C)nn12 | 440570 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][N][Ring1][=C][Ring1][=Branch1] | c15nc2ccccc2c2nc(C)nn12.C3(=O)C4C.CO3.S45 |
Cc1cccnc1CN1CCN(C(=O)C2Cc3ccccc3O2)CC1 | 921676 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][P] | C16Cc2ccccc2O1.Cc1cccnc17.N15CCN4CC1.C46=O.C57 |
CCC(C#N)Oc1cccc(CNc2ncccc2C(=O)NC)c1 | 1187236 | [C][C][C][Branch1][Ring1][C][#N][O][C][=C][C][=C][C][Branch1][P][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Ring2][Ring1][C] | c15cccc9c1.c17ncccc18.CCC4C#N.C38=O.O45.C69.N67.N3C |
C#CCS(=O)(=O)c1ccc(C(=O)CCCC)cc1 | 797069 | [C][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][N] | C#CCS(=O)(=O)c1ccc2cc1.C2(=O)CCCC |
CCC(C)NC(=O)N1CCN(c2ncc(Br)cn2)CC1 | 577535 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ncc(Br)cn1.CCC5C.C34=O.N35 |
O=C(Cn1cnnn1)NC(Cc1ccccc1)C(=O)NC1CC1 | 931339 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | C4(C7)C3=O.c17ccccc1.n16cnnn1.O=C2C6.C15CC1.N24.N35 |
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