SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(C(N)=O)nn1-c1ccc(Br)cc1 | 1338973 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1cc2nn13.c13ccc(Br)cc1.C2(N)=O |
COc1ccc(OC(C)C(=O)N2CCOCC2)cc1 | 33609 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc6cc1.N13CCOCC1.C4(C)C3=O.CO5.O46 |
CCCCC(Nc1ccc2oc(=O)[nH]c2c1)C(=O)Nc1cc(C)on1 | 995676 | [C][C][C][C][C][Branch2][Ring1][C][N][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16ccc2oc(=O)[nH]c2c1.CCCCC4C3=O.c15cc(C)on1.N46.N35 |
CC(C)Oc1ccc(NC(=O)NCC2CCOC2)cc1 | 652719 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S] | c16ccc8cc1.C19CCOC1.CC5C.C34=O.O56.N38.N47.C79 |
CC(C)(C)C(=O)NCCNC(=O)c1ccc(Br)cc1 | 658855 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.CC(C)(C)C2=O.C4C5.C36=O.N24.N35 |
COc1ccc(CNC(=O)c2cnc(SC)nc2C)c(OC)c1 | 279941 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc8c5c1.c17cnc9nc1C.C37=O.CO4.C68.N36.S9C.O5C |
CCC(=O)N1CCCCC1C(=O)OCCCn1ccccc1=O | 1049921 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | N13CCCCC15.n16ccccc1=O.CCC3=O.C4CC6.C25=O.O24 |
O=C(c1cnccn1)N1CCC(S(=O)(=O)c2ccccc2)CC1 | 1525756 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCC(S(=O)(=O)c2ccccc2)CC1.c14cnccn1.O=C34 |
COCCN1C(=O)CCC12CCC(NC(=O)c1cnccn1)CC2 | 1515285 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | N17C(=O)CCC12CCC5CC2.c16cnccn1.C4C7.C36=O.CO4.N35 |
CC(=O)NCCNS(=O)(=O)c1ccc(Br)cc1N | 482215 | [C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] | S5(=O)(=O)c1ccc(Br)cc1N.CC2=O.C3C4.N23.N45 |
Cc1ccc(OC(=O)c2sccc2-n2cnnn2)cc1 | 1655459 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.c15sccc16.n16cnnn1.C35=O.O34 |
Cc1cc(N2CCN(CC(=O)N(C)C3CC3)CC2)n2ncnc2n1 | 902200 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc6n2ncnc2n1.N16CCN5CC1.C5C4=O.N47C.C17CC1 |
COc1ccc(CC(=O)Nc2ccc(-n3ccnc3)nc2)cc1OC | 376388 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15ccc8cc16.c17ccc9nc1.n19ccnc1.C8C4=O.CO5.N47.O6C |
Cc1ccc(CNC(=O)COc2ccc(-n3cnnn3)cc2)cc1 | 348875 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c16ccc9cc1.n19cnnn1.C4(=O)C5.C78.N47.O56 |
CC(C)CCC(C)(O)CNC(=O)NCC(F)(F)F | 1713261 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | CC(C)CCC(C)(O)C3.C4C(F)(F)F.C12=O.N13.N24 |
COc1cc(CNC(=O)NCC2CCCO2)ccc1C | 684259 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][P][C] | c15cc9ccc1C.C18CCCO1.C34=O.CO5.C69.N36.N47.C78 |
Cn1ccnc1SCC(=O)N1CCC2(CC1)CNC(=O)C2 | 1712556 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][Branch2] | N13CCC2(CC1)CNC(=O)C2.Cn1ccnc15.C4C3=O.S45 |
COc1ccc(CC(=O)Nc2cc(C)cc3cccnc23)cc1OC | 1074880 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c17cc(C)cc2cccnc12.c15ccc8cc16.C8C4=O.CO5.N47.O6C |
CN1CC(=O)Nc2cc(C(=O)N3CCCC3c3cccs3)ccc21 | 736460 | [C][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | CN1CC(=O)Nc2cc5ccc21.N14CCCC16.c16cccs1.C45=O |
C=CCOc1ccc(CN2CCN(c3nc(C)ns3)CC2)cc1 | 1446795 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.N16CCN7CC1.c17nc(C)ns1.C=CC4.O45.C68 |
CC(NC(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 562813 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccccc1.CC5C4=O.C23=O.N25.N36.N47 |
COCCNc1nc(-c2cccn(C(C)C)c2=O)cs1 | 1249221 | [C][O][C][C][N][C][=N][C][Branch1][P][C][=C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][=C][S][Ring1][#C] | c17cccn6c1=O.c15nc7cs1.C3C4.C6(C)C.CO3.N45 |
CCN(CC)C(=O)Nc1ccc(CC(=O)NC)cc1 | 1197926 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c17ccc8cc1.C8C4=O.N256.C23=O.CC5.C6C.N37.N4C |
O=c1c(CN2CCN(c3ccccc3F)CC2)coc2ccccc12 | 760705 | [O][=C][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | O=c1c6coc2ccccc12.N14CCN5CC1.c15ccccc1F.C46 |
O=C1C(Cc2c[nH]c3ccccc23)N=C(O)N1c1ccc(Cl)cc1 | 32555 | [O][=C][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15c[nH]c2ccccc12.O=C1C4N=C(O)N16.c16ccc(Cl)cc1.C45 |
Cc1ccccc1OCCc1nc(C)c(N)c(C)n1 | 1882966 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][=Branch2] | c14nc(C)c(N)c(C)n1.Cc1ccccc13.C2C4.O23 |
O=C(NC1CCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1 | 1786123 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C] | C15CCC(=O)N6C1.c17ccc(Cl)cc1.C14CCC1.O=C35.N34.C67 |
CNC(=O)CSc1ccc(C(F)(F)F)cn1 | 629944 | [C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c15ccc4cn1.C2(=O)C3.C4(F)(F)F.CN2.S35 |
CC(NC(=O)c1ccc(=O)n(C)n1)c1ccc(-n2cncn2)cc1 | 384742 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc(=O)n(C)n1.c16ccc7cc1.n17cncn1.CC46.C35=O.N34 |
COc1ccc(CNC(=O)CCn2ccnc2)cc1OC | 1015995 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.C3(=O)CC7.n17ccnc1.CO4.C68.N36.O5C |
O=C(NCCCO)c1nn(Cc2ccccc2)c(=O)c2ccccc12 | 1577406 | [O][=C][Branch1][=Branch1][N][C][C][C][O][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c15nn6c(=O)c2ccccc12.c17ccccc1.C4CCO.O=C35.N34.C67 |
Cn1c(=O)n(Cc2cccc3cccnc23)c2ccccc21 | 355451 | [C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)n4c2ccccc21.c15cccc2cccnc12.C45 |
COc1ccccc1CNC(=O)Cc1ccc(C)c(C)c1 | 1769474 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c16ccc(C)c(C)c1.c13ccccc15.C2(=O)C6.CO3.C45.N24 |
Cc1ccc(C)c(CC(=O)N2CCOCC2C#N)c1 | 1238391 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][C] | Cc1ccc(C)c4c1.N13CCOCC1C#N.C4C3=O |
CC(CNC(=O)c1ccc(N2CCOC2=O)cc1)CN1CCCC1=O | 797785 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][N][C][C][C][C][Ring1][Branch1][=O] | c15ccc7cc1.N17CCOC1=O.N16CCCC1=O.CC(C4)C6.C35=O.N34 |
O=C(Nc1nc(CC(=O)N2CCCCC2)cs1)c1ccco1 | 199501 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c15nc7cs1.N14CCCCC1.c16ccco1.C7C4=O.O=C36.N35 |
CCn1nc(C(C)C)cc1C(=O)Nc1ccccc1-n1cnnn1 | 1895595 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | n15nc6cc14.c13ccccc17.n17cnnn1.C6(C)C.C24=O.CC5.N23 |
C#CCNC(=O)c1ncc(Br)cc1Br | 1548795 | [C][#C][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br] | c14ncc(Br)cc1Br.C#CC3.C24=O.N23 |
COCCNC(=O)c1cc(Br)ccc1N | 1251310 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N] | c15cc(Br)ccc1N.C3C4.C25=O.CO3.N24 |
Nc1cc(NCc2ccsc2)cc(S(N)(=O)=O)c1 | 851284 | [N][C][=C][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][P] | Nc1cc4cc(S(N)(=O)=O)c1.c15ccsc1.N34.C35 |
CCn1c(CCNC(=O)Cc2ccccc2OC)nc2cccnc21 | 1086000 | [C][C][N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c7nc2cccnc21.c18ccccc14.C3(=O)C8.C7C5.CC6.N35.O4C |
O=C(CN1C=Nc2ccccc2S1(=O)=O)NCc1ccccc1 | 809164 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14C=Nc2ccccc2S1(=O)=O.c16ccccc1.O=C3C4.N35.C56 |
O=C(Cn1ccc(C(F)(F)F)n1)N1CCSc2ccccc21 | 445976 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCSc2ccccc21.n14ccc5n1.O=C3C4.C5(F)(F)F |
O=C(CN1CCNc2cc(F)ccc21)N1CCOCC1 | 1884567 | [O][=C][Branch2][Ring1][Ring1][C][N][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | N14CCNc2cc(F)ccc21.N13CCOCC1.O=C3C4 |
CC(C)CCOC1CCN(C(=O)c2ccnc(OC3CCC3)c2)C1 | 1737602 | [C][C][Branch1][C][C][C][C][O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][Ring2][Ring1][C] | c19ccnc6c1.C17CCN4C1.CC(C)CC5.C18CCC1.C49=O.O57.O68 |
CC(C)=CC1C(C(=O)Nc2cccc(S(N)(=O)=O)c2)C1(C)C | 741815 | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][S][Branch1][C][C][C] | c14cccc(S(N)(=O)=O)c1.C=6C1C5C1(C)C.CC=6C.C35=O.N34 |
CN(C)C(=O)C(Cc1ccccc1)NCC=Cc1ccc(C#N)cc1 | 1351493 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | C=5c1ccc(C#N)cc1.C2(=O)C3C6.c16ccccc1.CN2C.C4C=5.N34 |
COc1cc(CNC(=O)c2cccc(Cn3cccn3)c2)ccc1O | 882257 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][O] | c15cc9ccc1O.c17cccc%10c1.n18cccn1.C47=O.CO5.C69.N46.C8%10 |
COc1ccccc1C(C)NC(=O)c1ccc(Cn2cccn2)o1 | 1477723 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][O] | c14ccccc19.c16ccc8o1.n17cccn1.C59C.C36=O.CO4.N35.C78 |
Cc1ccc(NC(=O)C2CCN(C(=O)Cn3cnnn3)CC2)nc1 | 1226773 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc6nc1.C17CCN5CC1.n18cnnn1.C5(=O)C8.C47=O.N46 |
CCC(OC)C(=O)Nc1ccc(-c2ccccc2)cn1 | 691805 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | c15ccc6cn1.CCC4C3=O.c16ccccc1.O4C.N35 |
COc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC | 219654 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c17ccc2c(c1)OCCO2.c15ccc8cc16.C8CC4=O.CO5.N47.O6C |
Cn1nc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1=O | 172897 | [C][N][N][=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][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1nc6ccc1=O.N14CCN5CC1.c17ccccc1.C46=O.C57=O |
Cc1ccc(C(=O)N(C)Cc2ccsc2)c(O)c1 | 458698 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][O][=C][Ring1][P] | Cc1ccc5c(O)c1.c16ccsc1.C35=O.N34C.C46 |
CCC(C)N(Cc1ccccc1)C(=O)c1ccoc1C | 817577 | [C][C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c16ccccc1.c15ccoc1C.CCC3C.N234.C25=O.C46 |
CN(Cc1ccccc1)C(=O)CNc1ccc(F)cc1 | 814050 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
Cc1nc(C)n(CC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)n1 | 1785964 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | c14cc(Cl)cc(Cl)c1.Cc1nc(C)n5n1.C5C(C)C3=O.N34 |
O=C(Cc1ccn[nH]1)NCC1CC12CCc1ccccc12 | 1459146 | [O][=C][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][C][C][Ring1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C16CC12CCc1ccccc12.c15ccn[nH]1.O=C3C5.N34.C46 |
C=CCN(Cc1ccccc1Cl)C(=O)c1cccnc1 | 758690 | [C][=C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccc1Cl.c15cccnc1.C=CC3.N234.C25=O.C46 |
Cc1ccc(N2CCCCS2(=O)=O)cc1Br | 558572 | [C][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][Br] | Cc1ccc3cc1Br.N13CCCCS1(=O)=O |
CCN1C(=O)CCCC12CCCN(C(=O)c1ccsc1)C2 | 1515498 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] | N15C(=O)CCCC12CCCN3C2.c14ccsc1.C34=O.CC5 |
O=C(NCC#CCOc1cccnc1)c1cc(-c2ccco2)on1 | 1399839 | [O][=C][Branch1][#C][N][C][C][#C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c15cccnc1.c17cc8on1.C6C#CC4.c18ccco1.O=C37.N36.O45 |
CCCNC(=O)N(C)Cc1ccc(OC)c(O)c1 | 676919 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | c17ccc4c(O)c1.CCC5.C23=O.N36C.N25.C67.O4C |
COc1cccc(CC(=O)NCC(=O)N2CCCC2)c1 | 477539 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C] | c15cccc7c1.N14CCCC1.C7C3=O.C6C4=O.CO5.N36 |
C#Cc1cccc(NC(=O)Nc2cn(C)nc2-c2ccncc2)c1 | 1486641 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | C#Cc1cccc5c1.c16cn(C)nc17.c17ccncc1.C34=O.N35.N46 |
C=CCN(CC=C)C(=O)C1CC(=O)N(c2ccc(C)cc2C)C1 | 277235 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | c17ccc(C)cc1C.C16CC(=O)N7C1.C=CC4.N345.C5C=C.C36=O |
CCCS(=O)(=O)NC(C)Cc1ccccc1F | 1575870 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.CCCS3(=O)=O.C2(C)C4.N23 |
CN1C(=O)CCOc2ccc(S(N)(=O)=O)cc21 | 846724 | [C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][S] | CN1C(=O)CCOc2ccc(S(N)(=O)=O)cc21 |
c1cncc(CN2CCCC2c2ccnc(Nc3cnccn3)n2)c1 | 1028577 | [C][=C][N][=C][C][Branch2][Ring1][N][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][=C][Ring2][Ring1][=Branch2] | c18ccnc5n1.c1cncc7c1.N14CCCC18.c16cnccn1.C47.N56 |
CNC(=O)C1CCC(NC(=O)c2cc(Cl)cn2C)CC1 | 693894 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][C][Ring1][S] | C17CCC5CC1.c16cc(Cl)cn1C.C37=O.C46=O.CN3.N45 |
CSc1nc(C)cc(C(=O)N(C)Cc2cccs2)n1 | 541156 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | c17nc5cc(C)n1.c16cccs1.C35=O.N34C.CS7.C46 |
O=C(OCc1nnc(-c2ccccc2)o1)c1ccsc1 | 357626 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][=C][S][C][=Ring1][Branch1] | c16nnc7o1.c17ccccc1.c15ccsc1.O=C35.O34.C46 |
O=C(C1CCCO1)N1CCC2(CCC(=O)N2Cc2ccccc2)CC1 | 1495579 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N13CCC2(CCC(=O)N25)CC1.c16ccccc1.C14CCCO1.O=C34.C56 |
Cc1cccc(-c2nc(CN3CCc4cnc(C)nc4C3)no2)c1 | 937246 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring1][O][=N][O][Ring1][P][=C][Ring2][Ring1][#Branch1] | N15CCc2cnc(C)nc2C1.Cc1cccc7c1.c17nc6no1.C56 |
CCC(C)NC(=O)NC1CCN(c2ncccn2)CC1 | 633393 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C17CCN6CC1.c16ncccn1.CCC5C.C34=O.N35.N47 |
CC(C)C(CNC(=O)c1cc2ccccc2o1)N1CCOCC1 | 1823217 | [C][C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16cc2ccccc2o1.CC(C)C4C5.N14CCOCC1.C36=O.N35 |
Cc1ccc(C(CNCc2cccnc2)N2CCOCC2)cc1 | 427877 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.c17cccnc1.N13CCOCC1.C36C4.N45.C57 |
CC(C)NC(=O)CN1CCOCC1c1noc(-c2ccccc2)n1 | 1486045 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | N15CCOCC16.c16noc7n1.c17ccccc1.C3(=O)C5.CC4C.N34 |
COC(=O)c1c(SCc2ccc(F)c(F)c2)nc(=O)[nH]c1C | 1193343 | [C][O][C][=Branch1][C][=O][C][C][Branch1][P][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][=Branch1][C][=O][NH1][C][=Ring1][P][C] | c15c7nc(=O)[nH]c1C.c16ccc(F)c(F)c1.C35=O.CO3.S47.C46 |
CCCOc1cccc(CNC(=O)N2CCCC2(C)CO)c1 | 1545963 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][O][=C][Ring2][Ring1][C] | c16cccc9c1.N14CCCC18C.CCC5.C34=O.O56.C79.N37.C8O |
COC(=O)c1ccc(CN(C)C(=O)C(C)NC(=O)c2ccco2)cc1 | 1807146 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c19ccc%10cc1.C4(=O)C7C.c18ccco1.C39=O.N46C.C58=O.CO3.C6%10.N57 |
CCOC(=O)N1CCC(Nc2nn3nnnc3c3ccccc23)CC1 | 334161 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=N][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | c17nn2nnnc2c2ccccc12.N15CCC8CC1.C45=O.CC6.O46.N78 |
CCc1cccc2c(CC(=O)NC(C(N)=O)C(C)(C)C)c[nH]c12 | 1300078 | [C][C][C][=C][C][=C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2c6c[nH]c12.C4(C(N)=O)C(C)(C)C.C6C3=O.CC5.N34 |
O=C(Cc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3 | 1586900 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2] | c15ccc2c3c(c(=O)oc2c1)CCC3.c16ccccc1.O=C4C6.O45 |
CC(=O)c1nc2cc(F)ccc2n1-c1cccc(N)c1 | 1881661 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c13nc2cc(F)ccc2n14.c14cccc(N)c1.CC3=O |
CC1Sc2ccc(C(=O)OCCCc3ccncc3)cc2NC1=O | 1664036 | [C][C][S][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][C][Ring2][Ring1][=Branch1][=O] | CC1Sc2ccc6cc2NC1=O.c17ccncc1.C5CC7.C46=O.O45 |
NC(=O)C1=C(Nc2ccc(F)cc2)c2ccccc2S1(=O)=O | 1622742 | [N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P][=Branch1][C][=O][=O] | NC(=O)C1=C(N3)c2ccccc2S1(=O)=O.c13ccc(F)cc1 |
NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 | 69494 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c15cc6nc2ccccc12.c16cccs1.NC(=O)C4.C35=O.O34 |
O=C(NCc1sccc1Br)N1CCCC(CO)C1 | 826551 | [O][=C][Branch1][O][N][C][C][S][C][=C][C][=Ring1][Branch1][Br][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | N13CCCC6C1.c15sccc1Br.O=C23.N24.C45.C6O |
CC(C)C(C)NC(=O)c1cnc(Cc2ccccc2)s1 | 1294280 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c15cnc6s1.c17ccccc1.CC(C)C4C.C35=O.N34.C67 |
COCCS(=O)(=O)c1ccccc1C(=O)N1CCCCC1 | 1235849 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | C3CS(=O)(=O)c1ccccc14.N12CCCCC1.C24=O.CO3 |
O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(OC(F)F)cc1 | 154250 | [O][=C][Branch1][#C][C][C][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | n15[nH]c(=O)ccc1=O.c14ccc3cc1.O=C2CC5.O3C(F)F.N24 |
CC(=O)NCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 | 1591866 | [C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | S6(=O)(=O)c1ccc3cc1.O3C(F)(F)F.CC2=O.C4C5.N24.N56 |
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCc2ccccc2C1 | 1879091 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c14ccc5[nH]c1=O.c15ccco1.O=C34 |
Cc1ccc(C(C)NC(=O)CCc2cnn(-c3ccccc3)c2)o1 | 364872 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][Ring2][Ring1][#Branch1] | Cc1ccc6o1.c17cnn8c1.c18ccccc1.C4(=O)CC7.C56C.N45 |
CN(Cc1ccc(O)cc1)C(=O)c1ccc(=O)n(-c2ccccc2)n1 | 1233389 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c15ccc(=O)n7n1.c16ccc(O)cc1.c17ccccc1.CN34.C35=O.C46 |
O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)C1CCCCC1 | 1522668 | [O][=C][Branch2][Ring1][Branch2][N][C][C][#C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | C4C#Cc1ccc6cc1.N16CCCCC1=O.C15CCCCC1.O=C35.N34 |
CC(NC(=O)NCCCn1nc2n(c1=O)CCCC2)c1ccccc1 | 577617 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17nc2n(c1=O)CCCC2.c18ccccc1.C6CC7.CC58.C34=O.N35.N46 |
Cc1cc(COC(=O)c2ccc3c(c2)CCC(=O)N3)on1 | 172458 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][O][N][=Ring2][Ring1][Ring2] | c16ccc2c(c1)CCC(=O)N2.Cc1cc7on1.C46=O.C57.O45 |
COc1cccc(N2CCN(c3nccnc3OC)CC2=O)c1 | 431992 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1] | N17CCN6CC1=O.c15cccc7c1.c16nccnc14.CO5.O4C |
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