SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(c1ccc2[nH]nnc2c1)N1CCCCC1c1cccc(F)c1 | 1157965 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc2[nH]nnc2c1.N13CCCCC15.c15cccc(F)c1.O=C34 |
CC(C)(CO)NC(=O)COc1ccc2c(c1)CCC2 | 458196 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.CC6(C)CO.C3(=O)C4.N36.O45 |
Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N(C)C | 523647 | [C][C][O][C][Branch2][Ring1][Ring2][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][O][Ring1][O][=C][C][=Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1oc6cc1S4(=O)=O.c16nc(C#N)c5o1.C3(C)C.N4(C)C.N35 |
CC(C)NC(=O)Nc1nnc(-c2ccsc2)o1 | 692005 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2] | c16nnc7o1.c17ccsc1.CC5C.C34=O.N35.N46 |
COc1cccc(Oc2ccc(NC(=O)NC(CO)C(C)C)cn2)c1 | 1474252 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][Branch1][C][C][C][C][=N][Ring1][S][=C][Ring2][Ring1][#Branch1] | c16cccc7c1.c15ccc9cn1.C8(CO)C(C)C.C34=O.CO6.O57.N39.N48 |
CCn1cc(NCc2cc(Br)cs2)ccc1=O | 493771 | [C][C][N][C][=C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][C][Ring1][=C][=O] | n15cc4ccc1=O.c16cc(Br)cs1.CC5.N34.C36 |
O=C(NCCc1ccc(Cl)cc1)c1[nH]cc2c1CCC2 | 1503762 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][NH1][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] | c15[nH]cc2c1CCC2.c16ccc(Cl)cc1.O=C35.C4C6.N34 |
CN(C)C(=O)Cc1nc(COc2nnc(-c3ccccc3)o2)cs1 | 1538820 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][S][Ring2][Ring1][C] | c17nc8cs1.c16nnc9o1.c19ccccc1.C4(=O)C7.CN4C.C58.O56 |
COc1ccc2c(CC(=O)Nc3ccnc(C)c3)coc2c1 | 1186197 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][=C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c7coc2c1.c16ccnc(C)c1.C7C4=O.CO5.N46 |
C=CCN1CCN(Cc2ccccc2)CC1c1nc2ccccc2[nH]1 | 1635364 | [C][=C][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.N13CCN4CC16.c15ccccc1.C=CC3.C45 |
CC1CCN(S(=O)(=O)N2CCN(Cc3ccco3)CC2)CC1 | 529843 | [C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Branch1] | CC1CCN(S(=O)(=O)N2CCN4CC2)CC1.c15ccco1.C45 |
NC(=O)Cc1nc(-c2ccc3c(c2)CCC3)cs1 | 166080 | [N][C][=Branch1][C][=O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C] | c15ccc2c(c1)CCC2.c14nc5cs1.NC(=O)C4 |
COc1ccc(NC(=O)Nc2cnc(-n3ccnc3C)nc2)c(C)c1 | 1901981 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][N][=C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c16ccc7c(C)c1.c18cnc9nc1.n19ccnc1C.C45=O.CO6.N47.N58 |
O=C(C1CCCCCC1)N1CCn2c(nnc2-c2ccccc2)C1 | 1083566 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | N13CCn2c5nnc2C1.C14CCCCCC1.c15ccccc1.O=C34 |
CCOC(=O)C1=C(COC)Nc2nc(C)nn2C1c1cccnc1 | 1793533 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][O][C][N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C3(=O)C1=C(C5)Nc2nc(C)nn2C1c1cccnc1.CC4.O34.O5C |
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)NC1CCCCC1C | 286490 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | Cc1cc(=O)oc(C)c16.C15CCCCC1C.C4C3=O.C26=O.O24.N35 |
CCc1cccc(C)c1NC(=O)C1(C)Cc2ccccc2C(=O)O1 | 155434 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N] | C15(C)Cc2ccccc2C(=O)O1.c16cccc(C)c14.C35=O.CC6.N34 |
COc1ccc(CC(=O)Nc2ccc(Cn3cccn3)cc2)cc1F | 627681 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][=Branch1][F] | c15ccc8cc1F.c16ccc9cc1.n17cccn1.C8C4=O.CO5.N46.C79 |
CC1CCN(C(=O)CSc2nnc(-c3ccco3)n2N)CC1 | 112806 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N][C][C][Ring2][Ring1][Branch1] | CC1CCN4CC1.c16nnc7n1N.c17ccco1.C4(=O)C5.S56 |
COC(=O)CCCN(C)C(=O)Cc1ccc(F)cc1F | 1295692 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.C2(=O)CCC4.C3(=O)C5.N34C.CO2 |
Cc1csc(C2CN(CC(C)(C)C)CCO2)n1 | 1920338 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][O][=N][Ring1][S] | C14CN3CCO1.Cc1csc4n1.C3C(C)(C)C |
CCOC(=O)NCCC(=O)N(C)Cc1ccc(Br)cc1 | 1630763 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c18ccc(Br)cc1.C6CC4=O.C23=O.N47C.CC5.O25.N36.C78 |
CNC(=O)Cc1ccc(NC(C)C(=O)Nc2ccccc2OC)cc1 | 233770 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring2] | c19ccc7cc1.c18ccccc15.C6(C)C4=O.C3(=O)C9.CN3.N67.N48.O5C |
COc1ccc2c(c1)C(c1cnc3ccccc3n1)NCC2 | 1528664 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][C][C][Ring1][P] | c14ccc2c(c1)C(c1cnc3ccccc3n1)NCC2.CO4 |
O=C(NCc1nc(-c2ccncc2)no1)c1ccc(F)c(F)c1 | 1064379 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c16nc7no1.c17ccncc1.O=C35.N34.C46 |
NC(=O)c1ccc(C2CN(C(=O)C3CCCC3)CCO2)nc1 | 1030266 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][O][Ring1][=N][N][=C][Ring2][Ring1][Ring1] | c16ccc7nc1.C17CN4CCO1.C15CCCC1.NC6=O.C45=O |
O=C(NCCNC(=O)c1ccc(Br)cc1)NCC1CC1 | 656592 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Ring1] | c18ccc(Br)cc1.O=C23.C5C6.C48=O.C19CC1.N25.N46.N37.C79 |
COc1cc(NC(=O)c2cnc3ccc(C)cn23)cc(OC)c1 | 1378359 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cnc2ccc(C)cn12.c15cc6cc7c1.C48=O.CO5.N47.O6C |
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(C)C)cc1 | 273633 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N] | S6(=O)(=O)c1ccc7cc1.C5C(C)C.N346.C27=O.CC3.C4C.N25 |
O=C(Cc1ccccc1O)N1CCCC(N2CCCC2=O)C1 | 978467 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N] | c14ccccc1O.N13CCCC5C1.N15CCCC1=O.O=C3C4 |
CN(C)c1ccccc1-c1nc(C2CCOC2)no1 | 1508385 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2] | c13ccccc15.c15nc4no1.C14CCOC1.CN3C |
CCCOc1ccc(C(=O)N2CCOC(C)(C)C2)cc1OCCC | 1060541 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][O][C][C][C] | c16ccc8cc17.N13CCOC(C)(C)C1.CCC4.C38=O.C5CC.O46.O57 |
O=S(=O)(Cc1cccc(F)c1)c1ccccn1 | 829329 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S(=O)(C2)c1ccccn1.c12cccc(F)c1 |
Cc1oc(-c2cccs2)nc1C(=O)N1CCOC(C)C1 | 1827168 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1oc5nc14.N13CCOC(C)C1.c15cccs1.C34=O |
CC(C)(C)c1ccc(C(=O)NCCn2ncccc2=O)cc1 | 218184 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c17ccc5cc1.n16ncccc1=O.CC7(C)C.C35=O.C4C6.N34 |
N#Cc1ccc(C(N)C(=O)NCC2CCCO2)cc1 | 1724725 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | N#Cc1ccc6cc1.C6(N)C3=O.C15CCCO1.N34.C45 |
CCc1cccc(OCC(=O)Nc2ccccc2N)c1 | 306295 | [C][C][C][=C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | c17cccc5c1.c16ccccc1N.C4C3=O.CC7.O45.N36 |
Cc1nc(-c2ccccn2)sc1C(=O)N(C)C1CCCCC1 | 295510 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nc6sc15.c16ccccn1.C14CCCCC1.C35=O.N34C |
O=C(CCNC(=O)c1ccc(F)cc1)NC1CCCCNC1=O | 735434 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | C15CCCCNC1=O.c16ccc(F)cc1.O=C2CC4.C36=O.N34.N25 |
Cc1ccc(S(=O)(=O)NCCC(N)=O)c2c1NCCC2 | 499003 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][C][=C][Ring1][#C][N][C][C][C][Ring1][=Branch1] | Cc1ccc(S4(=O)=O)c2c1NCCC2.C3CC(N)=O.N34 |
Cc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1C1CC1 | 158628 | [C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cc1nnc8n17.c15sccc16.C4C3=O.C6(N)=O.C17CC1.S48.N35 |
CN1C(=O)CCC2(CNC(=O)c3cc(Cl)ccc3F)CCCC12 | 1574410 | [C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring2][Ring1][=Branch1][Ring1][P] | CN1C(=O)CCC27CCCC12.c16cc(Cl)ccc1F.C46=O.C57.N45 |
COc1cccc2c1OCC(Cc1ccccc1C(N)=O)C2 | 1474198 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][S] | c13cccc2c1OCC5C2.c16ccccc14.C4(N)=O.CO3.C56 |
Cc1nnc(SCCNC(=O)c2cc(C3CC3)n[nH]2)s1 | 910905 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][S][Ring2][Ring1][Ring1] | Cc1nnc8s1.c17cc9n[nH]1.C6C5.C47=O.C19CC1.S68.N45 |
O=C(Cc1ccc(O)cc1)Nc1nc(CN2CCOCC2)cs1 | 1755671 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][N] | c17ccc(O)cc1.c15nc6cs1.N14CCOCC1.O=C3C7.N35.C46 |
Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl | 627946 | [C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][=C][Ring1][P][Cl] | Cc1nn5c(C)c1Cl.c14ccccc1Cl.C5C3=O.N34 |
Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2cn1 | 1931096 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch1] | Cc1cc2c7cccc2cn1.N17CCN5CC1.C6(C)(C)C.C45=O.O46 |
O=C(Nc1ccc(Cl)cn1)c1cnc2sccn2c1=O | 1805772 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | c15cnc2sccn2c1=O.c14ccc(Cl)cn1.O=C35.N34 |
O=C(CO)Nc1nc(-c2ccc(Br)cc2)cs1 | 1762623 | [O][=C][Branch1][Ring1][C][O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c15ccc(Br)cc1.c14nc5cs1.O=C3CO.N34 |
Nc1cc(=O)[nH]c(SCCOc2ccccc2N)n1 | 1821647 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=C][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | Nc1cc(=O)[nH]c6n1.c14ccccc1N.C5C3.S56.O34 |
CCOc1ccc(C(=O)NC2c3ccccc3CC2O)cc1OCC | 1559233 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=C][Ring2][Ring1][Ring1][O][C][C] | N4C1c2ccccc2CC1O.c17ccc9cc18.C49=O.CC5.O57.O68.C6C |
COC(C)(C)CC(C)NC(=O)C(C)Sc1ccccn1 | 1279081 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | C3(C)(C)CC4C.c16ccccn1.C2(=O)C5C.CO3.N24.S56 |
CCOc1ccc(Nc2cc(C)nc3nnnn23)cc1 | 13294 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][C][=N][C][=N][N][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c16cc(C)nc2nnnn12.c15ccc7cc1.CC4.O45.N67 |
Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)OCC(N)=O | 769199 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O] | Cc1nn6c(C)c15.c16ccc(Cl)cc1.C5C3=O.C4C(N)=O.O34 |
Cn1nccc1C(=O)OCC(=O)Nc1ccccc1Cl | 96451 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.Cn1nccc16.C4C3=O.C26=O.O24.N35 |
NC(=O)c1csc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1 | 1666418 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][Ring2][Ring1][Ring2] | c16ccc%10cc1.c19csc8c1.NC9=O.C48=O.C5%10=O.C17CC1.N46.N57 |
CCOC1COCC1NC(=O)c1sc2cccc(F)c2c1Cl | 1412197 | [C][C][O][C][C][O][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl] | c17sc2cccc(F)c2c1Cl.C15COCC16.C37=O.CC4.O45.N36 |
O=C1CC(C(=O)OCCc2cccnc2)c2ccccc2N1 | 1876136 | [O][=C][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1] | O=C1CC(C3=O)c2ccccc2N1.c15cccnc1.C4C5.O34 |
COc1ccc(C2(C(=O)N3CCCC(O)(CO)C3)CC2)cc1 | 1004966 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | N14CCCC7(O)C1.c15ccc8cc1.C168CC1.C46=O.CO5.C7O |
COC(=O)CCCC(=O)c1cc(C)ccc1S(C)(=O)=O | 1529888 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c13cc(C)ccc1S(C)(=O)=O.C2(=O)CCCC3=O.CO2 |
CCCCN(CC)C(=O)c1cnc(CCC)nc1N | 1137966 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][C][C][C][N][=C][Ring1][=Branch2][N] | c15cnc6nc1N.CCCC3.N234.C25=O.C6CC.C4C |
Cc1n[nH]c2ncc(C(=O)NC3(C)Cc4ccccc4C3)cc12 | 1433396 | [C][C][=N][NH1][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1n[nH]c2ncc7cc12.C16(C)Cc2ccccc2C1.C57=O.N56 |
O=S1(=O)CCCN1CCCOc1ccc(F)cc1Cl | 790122 | [O][=S][=Branch1][C][=O][C][C][C][N][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c13ccc(F)cc1Cl.O=S1(=O)CCCN14.C4CC2.O23 |
COCCSc1ccccc1C(=O)Nc1nncs1 | 1770518 | [C][O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1] | c17ccccc16.c15nncs1.C3C4.C26=O.CO3.S47.N25 |
Cn1c(=O)c(C(=O)Nc2cccc(Cl)c2)nc2ccccc21 | 447823 | [C][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)c5nc2ccccc21.c14cccc(Cl)c1.C35=O.N34 |
O=C(CCn1ncc2cc(Cl)ccc21)NCCO | 542193 | [O][=C][Branch2][Ring1][Ring1][C][C][N][N][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][O] | n15ncc2cc(Cl)ccc21.O=C3CC5.C4CO.N34 |
CCCn1cnnc1CNC(=O)c1cnc(-c2ccncc2)nc1 | 1452542 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N] | c15cnc8nc1.n16cnnc17.c18ccncc1.CCC6.C35=O.C47.N34 |
Cc1cc(CCNC(=O)Cc2ccc(SC(C)C)cc2)on1 | 1145846 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O][N][=Ring2][Ring1][Branch1] | c17ccc8cc1.Cc1cc6on1.C3(=O)C7.C6C4.C5(C)C.N34.S58 |
Cc1ccc(O)c(NS(=O)(=O)c2ccccc2F)c1 | 493071 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccccc1F.Cc1ccc(O)c4c1.N34 |
O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC2C=CC1C2 | 333882 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c16nc2ccccc2c(=O)[nH]1.C15CC2C=CC1C2.O=C35.N34.C46 |
COC(=O)c1ccc(C)c(NCc2ccccn2)c1 | 490375 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C] | c16ccc(C)c5c1.c17ccccn1.C36=O.CO3.N45.C47 |
Cc1onc(-c2ccc(F)cc2)c1C(=O)NCC1CCCO1 | 1643411 | [C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1onc7c15.c17ccc(F)cc1.C16CCCO1.C35=O.N34.C46 |
COc1ccccc1CN1CC(C(=O)Nc2nnc(C)s2)CC1=O | 420382 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=C][=O] | c14ccccc18.N17CC6CC1=O.c15nnc(C)s1.C36=O.CO4.C78.N35 |
CCNC(=O)c1cccc(NC(=O)c2cnc(C)cn2)c1 | 263867 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Ring1][S] | c18cccc6c1.c17cnc(C)cn1.C38=O.C47=O.CC5.N35.N46 |
CC(C)c1nc(NC(=O)C(C)c2ccsc2)n(C)n1 | 1182521 | [C][C][Branch1][C][C][C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][N][Branch1][C][C][N][=Ring1][S] | c15nc4n(C)n1.C3(=O)C6C.c16ccsc1.CC5C.N34 |
CCc1oc(C(=O)NC2(CCO)CCOCC2)cc1C | 1550723 | [C][C][C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][O][C][C][Ring1][=Branch2][=C][C][=Ring1][P][C] | c16oc5cc1C.C147CCOCC1.C35=O.C7CO.CC6.N34 |
COC(=O)CC(C)S(=O)(=O)c1ccccc1F | 467414 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)CC(C)S(=O)(=O)c1ccccc1F.CO2 |
CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc21 | 1153385 | [C][C][O][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C] | n18c(=O)[nH]c2cc7ccc21.N14CCOCC1.C6C8.C47=O.CC5.O56 |
Cc1nnc(CSc2ncnc3sc(-c4ccccc4)cc23)o1 | 125328 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O][O][Ring2][Ring1][=Branch1] | c17ncnc2sc8cc12.Cc1nnc6o1.c18ccccc1.C56.S57 |
c1ccc(-c2ncc[nH]2)c(CN2CCCC2c2nccs2)c1 | 323806 | [C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Branch1][S][C][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c1ccc6c4c1.N13CCCC15.c16ncc[nH]1.c15nccs1.C34 |
CC(=O)N1CCC(N(C(=O)Cc2cc(C)on2)c2ccccc2)CC1 | 1456373 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | N13CCC6CC1.c17cc(C)on1.c15ccccc1.C4(=O)C7.CC3=O.N456 |
Cc1cc(C)c(C(=O)NCCCC(C)C)c(=O)[nH]1 | 1124919 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring1][P] | Cc1cc(C)c4c(=O)[nH]1.C3CCC(C)C.C24=O.N23 |
Cc1oc(C(N)=O)cc1COc1ccc(C(N)=O)cc1 | 21209 | [C][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=Ring1][Branch2][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1oc4cc16.c13ccc5cc1.C4(N)=O.C5(N)=O.C26.O23 |
Cn1cc(C(=O)NC2CNCc3cccc(Cl)c32)nn1 | 1256679 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O][N][=N][Ring2][Ring1][Ring1] | N4C1CNCc2cccc(Cl)c21.Cn1cc5nn1.C45=O |
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(N)c1C | 1257725 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][=N][C] | c15nn6c(N)c1C.c16ccc(Cl)cc1.C35=O.CC4.O34 |
CC(C)(C)C(O)CNc1ncc(S(N)(=O)=O)s1 | 995384 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2] | c13ncc(S(N)(=O)=O)s1.CC(C)(C)C(O)C2.N23 |
CCCNc1nc(-c2ccc(C)n(CC(C)C)c2=O)cs1 | 1249555 | [C][C][C][N][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][=C][S][Ring1][P] | c16ccc(C)n5c1=O.c14nc6cs1.C5C(C)C.CCC3.N34 |
CC(=O)Nc1ccc(C(O)C2COCC(=O)N2Cc2ncc[nH]2)cc1 | 919570 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | C16COCC(=O)N15.c14ccc8cc1.c17ncc[nH]1.CC3=O.C68O.N34.C57 |
CCOc1ccc2cc(C(=O)Nc3ccc(Cl)cn3)c(=O)oc2c1 | 453285 | [C][C][O][C][=C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2cc8c(=O)oc2c1.c17ccc(Cl)cn1.C48=O.CC5.O56.N47 |
Cc1noc(C)c1CCC(=O)N1CCN(Cc2cccs2)CC1 | 1478191 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N] | Cc1noc(C)c16.N13CCN4CC1.C6CC3=O.c15cccs1.C45 |
Cn1ncc(NCC23CC4CC(CC(C4)C2)C3)c(Cl)c1=O | 411835 | [C][N][N][=C][C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Branch1][C][Cl][C][Ring2][Ring1][Ring1][=O] | C127CC3CC(CC(C3)C1)C2.Cn1ncc6c(Cl)c1=O.N56.C57 |
O=C(NCC1CC=CCC1)NCC1CN(Cc2ccccc2)CCO1 | 1687856 | [O][=C][Branch1][O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | C18CN7CCO1.C19CC=CCC1.c1%10ccccc1.O=C34.N35.C59.N46.C68.C7%10 |
CCc1nnsc1C(=O)Nc1cnc2n1CCCC2 | 921611 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c14cnc2n1CCCC2.c16nnsc15.C35=O.CC6.N34 |
COc1cc(N2CCC(CNC(=O)OC(C)(C)C)CC2)ncn1 | 1226932 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch1] | c16cc8ncn1.N18CCC9CC1.C5(C)(C)C.C34=O.CO6.C79.N47.O35 |
CCNc1cncc(S(=O)(=O)N2CC(C)CC(C)C2)c1 | 845506 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P] | c15cncc(S4(=O)=O)c1.N14CC(C)CC(C)C1.CC3.N35 |
C=CCN(CC=C)C(=O)Cn1cc(Cl)ccc1=O | 196694 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=O] | n15cc(Cl)ccc1=O.C2(=O)C5.C=CC3.N234.C4C=C |
COc1ccccc1S(=O)(=O)Nc1ccccc1Br | 628294 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c12ccccc1S3(=O)=O.c14ccccc1Br.CO2.N34 |
COc1ccc(F)cc1C(O)CNC(=O)C(C)C | 704336 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c13ccc(F)cc15.C2(=O)C(C)C.C5(O)C4.CO3.N24 |
CCCCNC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1 | 1797896 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring1][P] | c19cc5ccc16.N14CCN8CC1.CCCC7.C34=O.N37.C89.O5C.O6C |
Cc1ccc(OCC(=O)NCC2COc3ccccc3O2)c(C)c1 | 160731 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | C18COc2ccccc2O1.Cc1ccc6c(C)c1.C5C4=O.O56.N47.C78 |
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