SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Nc1ccc2c(c1)CC(=O)N2Cc1ccc(Cl)c(Cl)c1 | 461825 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | Nc1ccc2c(c1)CC(=O)N2C3.c13ccc(Cl)c(Cl)c1 |
Cc1ncsc1CCN(C)C(=O)COCc1ccccc1 | 1034227 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ncsc16.c17ccccc1.C2(=O)C3.C6C5.N25C.O34.C47 |
COC(=O)c1ccc(S(=O)(=O)Nc2cccc3ccccc23)o1 | 1198003 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c16cccc2ccccc12.c17ccc(S5(=O)=O)o1.C47=O.CO4.N56 |
Cc1ccc(F)cc1C(=O)N1CC(C)OC(C)C1 | 1049423 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | Cc1ccc(F)cc13.N12CC(C)OC(C)C1.C23=O |
O=C(c1ccco1)N1CCC(c2nc(-c3ccncc3)no2)CC1 | 39401 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16nc7no1.c17ccncc1.c15ccco1.O=C45 |
CCC(=O)c1cccc(S(=O)(=O)NCCCC#N)c1 | 744972 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][#N][=C][Ring1][#C] | c14cccc(S3(=O)=O)c1.C2CCC#N.CCC4=O.N23 |
CCn1cc(CN2CCN(C(C)C(=O)N3CCOCC3)CC2)cn1 | 1440103 | [C][C][N][C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | N15CCN6CC1.n17cc8cn1.N14CCOCC1.C6(C)C4=O.CC7.C58 |
CCCCNC(=O)c1ccc(CNc2nccn3cnnc23)cc1 | 1746732 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring1][P] | c17nccn2cnnc12.c18ccc9cc1.CCCC5.C48=O.N45.C69.N67 |
Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2[nH]c(=O)sc2c1 | 1652859 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Cc1ccc(F)cc1S3(=O)=O.c14ccc2[nH]c(=O)sc2c1.N34 |
Cc1ccc(C(=O)N(C)CCC(F)(F)F)cc1C | 1683925 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C] | Cc1ccc4cc1C.C3CC(F)(F)F.C24=O.N23C |
CCCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1C | 215203 | [C][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][=N][C] | c16ccc(C)c(Cl)c1.c15nnn6c1C.CCC4.C35=O.N34 |
CCNC(=O)c1ccc(Br)cc1OC | 877544 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C] | c15ccc(Br)cc13.C25=O.CC4.N24.O3C |
CCC1CCCC(NC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)C1 | 1164056 | [C][C][C][C][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)NC(=O)C(C)O2.C18CCCC7C1.C45=O.CC8.N47.N56 |
CC(Oc1cccc(Cl)c1)C(=O)C(C#N)c1ccccn1 | 557375 | [C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC2C(=O)C4C#N.c13cccc(Cl)c1.c14ccccn1.O23 |
COCC(NC(=O)C1(c2ccc(C)c(OC)c2)CC1)C(N)=O | 1325340 | [C][O][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][S][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Ring1][N][C][Branch1][C][N][=O] | c18ccc(C)c5c1.C4C6C(N)=O.C178CC1.C37=O.CO4.N36.O5C |
CCNC(=O)c1cccc(C)c1OCC(=O)NC1CC1 | 826363 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c18cccc(C)c15.C4C3=O.C28=O.C17CC1.CC6.N26.O45.N37 |
COC(=O)CCCC(=O)N1CCCC(c2cn[nH]c2)C1 | 1557687 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O] | C3(=O)CCCC4=O.N14CCCC5C1.c15cn[nH]c1.CO3 |
NC(=O)c1ccc(NC(=O)Nc2ccccc2OCC2CC2)cc1F | 1164641 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][F] | c19ccc7cc1F.c18ccccc16.NC9=O.C34=O.C1%10CC1.N37.N48.O56.C5%10 |
COc1cccc(CNC(=O)c2cn3ccc(C)cc3n2)c1 | 171250 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c17cn2ccc(C)cc2n1.c15cccc8c1.C47=O.CO5.C68.N46 |
Cc1nnc(NC(=O)Cc2cc(-c3ccc(Cl)cc3)on2)s1 | 230086 | [C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][N][=Ring1][N][S][Ring2][Ring1][Branch1] | c17ccc(Cl)cc1.Cc1nnc5s1.c16cc7on1.C4(=O)C6.N45 |
Cc1cnn(CCCNC(=O)C2CCCN(C(=O)N(C)C)C2)c1 | 1452158 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][=Ring2][Ring1][=Branch1] | C17CCCN4C1.Cc1cnn8c1.C8CC6.C37=O.C45=O.N5(C)C.N36 |
CCCNC(=O)COC(=O)c1ccc(Cl)c(Cl)c1 | 1592543 | [C][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C3(=O)C4.CCC5.C26=O.N35.O24 |
O=S(=O)(Nc1c(F)cccc1F)c1ccc(F)cc1 | 239789 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(F)cc1.c13c(F)cccc1F.N23 |
Cc1nc(C)n(CCCNC(=O)Cc2csc(C)n2)n1 | 1874331 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Cc1nc(C)n5n1.c16csc(C)n1.C5CC4.C3(=O)C6.N34 |
O=C(COc1ccc(Br)cc1)Nc1ncccn1 | 34816 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Br)cc1.c15ncccn1.O=C2C3.O34.N25 |
Cc1occc1-c1nn(C2CCN(C(=O)C3CCCC3)CC2)c(=O)o1 | 791140 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1] | c17nn6c(=O)o1.C16CCN4CC1.Cc1occc17.C15CCCC1.C45=O |
Cc1ccc(S(=O)(=O)Nc2cccc(Oc3cnccn3)c2)cc1 | 83541 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S6(=O)=O)cc1.c17cccc5c1.c14cnccn1.N67.O45 |
O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(F)cc2)CC1 | 163794 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15cc(F)cc(F)c1.N13CCN4CC1.c14ccc(F)cc1.O=C35 |
CC(=O)N1CCC(c2ccc(C(=O)N3CCCCC3)cn2)CC1 | 1027672 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2] | N14CCC7CC1.c17ccc6cn1.N15CCCCC1.CC4=O.C56=O |
CC1(NC(=O)NCc2ccccn2)CCCc2ccccc21 | 938812 | [C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CC15CCCc2ccccc21.c17ccccn1.C34=O.N35.N46.C67 |
COCCN(CC(F)F)C(=O)NC1COc2c1ccc(C)c2C | 1693661 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | N4C1COc2c1ccc(C)c2C.C7C(F)F.C5C6.N367.C34=O.CO5 |
CCOC(=O)c1ccsc1NC(=O)C(C)(C)C | 87952 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c16ccsc15.C3(=O)C(C)(C)C.C26=O.CC4.O24.N35 |
Cc1ccc(OCC(=O)NC2(c3noc(C)n3)CCCCCC2)cn1 | 1461025 | [C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch2] | C178CCCCCC1.Cc1ccc6cn1.c18noc(C)n1.C5C4=O.O56.N47 |
OCCOCCNc1ncnc2scc(-c3ccccc3)c12 | 328923 | [O][C][C][O][C][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O] | c17ncnc2scc8c12.c18ccccc1.OCC4.C5C6.O45.N67 |
O=C(NCCNC(=O)C1CC1)Nc1cccc(Oc2ccccc2)c1 | 1649214 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c1%10cccc6c1.c17ccccc1.O=C34.C8C9.C5%11=O.C1%11CC1.N38.N59.N4%10.O67 |
CCc1onc(C)c1NC(=O)N1CCCC1C(C#N)c1ccccc1 | 1328127 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16onc(C)c14.N13CCCC15.c17ccccc1.C57C#N.C23=O.CC6.N24 |
CC(CNC(=O)CCC1CCCO1)Oc1ccccc1 | 965889 | [C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.C2(=O)CC6.C16CCCO1.CC3C5.N25.O34 |
Cc1cc(NC(=O)c2cccc(F)c2)n(CCC#N)n1 | 748494 | [C][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][Ring1] | Cc1cc4n6n1.c15cccc(F)c1.C6CC#N.C35=O.N34 |
CCn1ccnc1CN(C)c1nncc(-c2ccc3ccccc3c2)n1 | 214842 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][S] | c18ccc2ccccc2c1.c15nncc8n1.n16ccnc17.N45C.CC6.C47 |
CCN(CCO)C(=O)Cc1ccc(N2CCCC2=O)cc1 | 1534310 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.N17CCCC1=O.C3(=O)C6.N345.C5CO.CC4 |
O=C(Cn1ccccc1=O)NCCOc1cccc(F)c1 | 443171 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n16ccccc1=O.c14cccc(F)c1.O=C2C6.C5C3.N25.O34 |
Cc1cccc2nc(C(=O)NCc3ccccc3F)cn12 | 271795 | [C][C][=C][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1cccc2nc6cn12.c17ccccc1F.C46=O.N45.C57 |
CCOc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1 | 287563 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.N18CC7CC1=O.N14CCN(C)CC1.C47=O.CC5.O56 |
COCCNc1nc(NCc2ccc(C)cc2)c2cnn(C)c2n1 | 350244 | [C][O][C][C][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c16nc7c2cnn(C)c2n1.c18ccc(C)cc1.C3C4.CO3.N46.N57.C58 |
CCCNC(=O)CNC(=O)Cc1csc(C)n1 | 397077 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c16csc(C)n1.C2(=O)C5.C3(=O)C6.CCC4.N24.N35 |
CC(C1CC1)N(C(=O)c1cc(Br)c[nH]1)C1CC1 | 680125 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cc(Br)c[nH]1.CC36.C16CC1.N234.C25=O.C14CC1 |
CCC(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1 | 1688775 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][S] | N13CCN4CC1.c16cccc5c1.CCC3=O.C46=O.O5C |
CCOC(=O)C(C)NC(=O)c1cnc(-c2ccccc2)s1 | 745679 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c17cnc8s1.c18ccccc1.C3(=O)C6C.C47=O.CC5.O35.N46 |
CCc1cc2c(=O)n(CC(=O)N(C)Cc3ccco3)cnc2s1 | 598023 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c17cc2c(=O)n6cnc2s1.c18ccco1.C6C4=O.N45C.CC7.C58 |
CNC(=O)c1ccc(Cl)c(NC(=O)NCCOC)c1 | 653255 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][#C] | c18ccc(Cl)c7c1.C28=O.C34=O.C6C5.CN2.N37.N46.O5C |
CCCN(CCO)C(=O)c1cc(CC(C)C)nn1C | 1239473 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c15cc6nn1C.C6C(C)C.CCC3.N234.C4CO.C25=O |
COC(=O)c1ccc(C(F)(F)F)cc1NCc1nc(C2CC2)no1 | 1760376 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c16ccc8cc15.c17nc9no1.C8(F)(F)F.C36=O.C19CC1.CO3.N45.C47 |
COc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC | 1585034 | [C][O][C][=C][C][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2nc6oc(=O)c2cc15.c17ccccc1.C6C7.CO4.O5C |
COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1C | 652403 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C] | S4(=O)(=O)c1cccc(C#N)c1.c13ccc5cc1C.CO3.N45 |
NC(=O)C(CNC(=O)c1ccccc1O)Cc1ccc(F)cc1 | 1858917 | [N][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | NC(=O)C(C3)C5.c14ccccc1O.c15ccc(F)cc1.C24=O.N23 |
CCn1cnnc1C1CCCN(c2nc3ccccc3o2)C1 | 1455572 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C] | c14nc2ccccc2o1.C16CCCN4C1.n15cnnc16.CC5 |
Cc1cc(-n2cncn2)ccc1C(=O)NC(C(N)=O)C(C)(C)C | 1300149 | [C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc6ccc15.C4(C(N)=O)C(C)(C)C.n16cncn1.C35=O.N34 |
COCc1nn(Cc2ccn(-c3c(F)cccc3F)n2)c(=O)o1 | 1747320 | [C][O][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][C][=C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=Ring1][=N][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | c18c(F)cccc1F.c16nn5c(=O)o1.c17ccn8n1.CO4.C46.C57 |
CCc1oc(-c2ccc(OC)c(OC)c2OC)cc1C#N | 1144200 | [C][C][C][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][=C][C][=Ring1][P][C][#N] | c17ccc3c4c15.c16oc7cc1C#N.CC6.O3C.O4C.O5C |
Cc1ccc(N(C)S(=O)(=O)c2ccccc2Cl)cc1N | 427815 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][C][N] | S3(=O)(=O)c1ccccc1Cl.Cc1ccc4cc1N.N34C |
CCOC(=O)c1nc(C)sc1-c1cc(OC)ccc1OC | 1260449 | [C][C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c17cc4ccc15.c16nc(C)sc17.C26=O.CC3.O23.O4C.O5C |
CN1Cc2c(F)ccc(N)c2C(C)(C)S1(=O)=O | 1260855 | [C][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][N][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][S][Ring1][=C][=Branch1][C][=O][=O] | CN1Cc2c(F)ccc(N)c2C(C)(C)S1(=O)=O |
O=C(CCc1ccccc1)N1CC2COCC2(COCC2CC2)C1 | 1927777 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][=C] | N13CC2COCC26C1.c18ccccc1.O=C3CC8.C17CC1.C46.O45.C57 |
N#Cc1ccc(C(=O)N(Cc2cccc(F)c2)C2CC2)cc1 | 606613 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.c17cccc(F)c1.C36=O.N345.C15CC1.C47 |
CC(C)CNC(=O)Nc1ccccc1SCC(C)C#N | 1198489 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][C][C][#N] | c16ccccc17.C5C(C)C#N.CC(C)C4.C23=O.N24.N36.S57 |
Cc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)n1C | 122339 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][#C][C] | Cc1ccccc16.c16nnc5n1C.N13CCCCC1.C4C3=O.S45 |
CCC(=O)Nc1ccc(NCC(=O)OC)cc1C | 655746 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][C] | c15ccc6cc1C.CCC3=O.C4C2=O.N35.N46.O2C |
Cc1csc(CCNS(=O)(=O)c2ccccc2)n1 | 612085 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | S4(=O)(=O)c1ccccc1.Cc1csc5n1.C5C3.N34 |
O=C(c1cccs1)N1CCn2c(cccc2=O)C1 | 1175224 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][=Branch1][Branch2][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCn2c(cccc2=O)C1.c14cccs1.O=C34 |
Cc1nc(-c2ccsc2)ccc1C(=O)N1CCOCC1(C)C | 946561 | [C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C] | Cc1nc5ccc14.N13CCOCC1(C)C.c15ccsc1.C34=O |
CN(Cc1ccccc1)C(=O)C1CCCCN1S(C)(=O)=O | 371512 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C15CCCCN14.c16ccccc1.S4(C)(=O)=O.CN23.C25=O.C36 |
O=C(C(Sc1nncs1)c1ccccc1)N1CCCCC1 | 793041 | [O][=C][Branch2][Ring1][Ring2][C][Branch1][=Branch2][S][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14ccccc1.N12CCCCC1.O=C2C34.c15nncs1.S35 |
O=C(Nc1cccnc1)c1nnc(N2CCCCC2)c2ccccc12 | 455447 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c16nnc4c2ccccc12.c15cccnc1.N14CCCCC1.O=C36.N35 |
CN(Cc1cccs1)C(=O)c1ccc2c(c1)NC(=O)CS2 | 76220 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2] | c15ccc2c(c1)NC(=O)CS2.c16cccs1.CN34.C35=O.C46 |
CCOC(=O)CN(C)c1nccn(C(C)(C)C)c1=O | 834351 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O] | c15nccn6c1=O.C2(=O)C4.C6(C)(C)C.N45C.CC3.O23 |
CC(=O)Nc1nc(C(=O)N2CCCC(n3cc(C)cn3)C2)cs1 | 1688543 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | N15CCCC8C1.c16nc7cs1.n18cc(C)cn1.CC4=O.C57=O.N46 |
COc1cc(C(=O)N2CCN(Cc3ccc(CO)o3)CC2)ccc1C | 1424579 | [C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][C] | c15cc7ccc1C.N14CCN6CC1.c18ccc9o1.C47=O.CO5.C68.C9O |
Cc1noc(C)c1CC(=O)Nc1cccc(S(C)(=O)=O)c1 | 240953 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c13cccc(S(C)(=O)=O)c1.Cc1noc(C)c14.C4C2=O.N23 |
O=C(Cc1ccc(F)c(F)c1)Nc1cccnc1-n1cncn1 | 1903668 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c14ccc(F)c(F)c1.c13cccnc15.n15cncn1.O=C2C4.N23 |
Cc1cc(N2CCC(c3nc(C)no3)CC2)ncn1 | 1029765 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C] | Cc1cc4ncn1.N14CCC5CC1.c15nc(C)no1 |
O=C(NCC1CC=CCC1)Nc1cc(C(F)(F)F)c[nH]c1=O | 1078204 | [O][=C][Branch1][O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O] | c15cc7c[nH]c1=O.C16CC=CCC1.C7(F)(F)F.O=C23.N24.C46.N35 |
O=C(c1cn[nH]c1)N1CCOC(Cc2ccccc2)C1 | 1610986 | [O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | N13CCOC5C1.c16ccccc1.c14cn[nH]c1.O=C34.C56 |
CN(Cc1cnc(N(C)C)nc1)Cc1ccccn1 | 1932143 | [C][N][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cnc4nc1.c15ccccn1.CN23.N4(C)C.C26.C35 |
CCN(CCC#N)C(=O)CNc1ccc(C(=O)N2CCCC2)cc1 | 1312748 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc9cc1.N14CCCC1.C6CC#N.C3(=O)C7.N356.C49=O.CC5.N78 |
CCc1ccc(S(=O)(=O)N(CCO)C(C)(C)C)s1 | 1127368 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][S] | c15ccc(S4(=O)=O)s1.C3(C)(C)C.N234.C2CO.CC5 |
CCOCCCNC(=O)Nc1c(F)cccc1F | 1188742 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c17c(F)cccc1F.C5CC6.C23=O.CC4.O45.N26.N37 |
CC(C)c1cc(C2CCCN2C(=O)c2cc(C3CC3)on2)on1 | 450531 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][O][N][=Ring2][Ring1][Ring2] | c16cc7on1.C17CCCN14.c15cc8on1.CC6C.C45=O.C18CC1 |
Cc1ccc(C(=O)Nc2ccc(OC(=O)c3ccnnc3)cc2)cc1 | 1390779 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c17ccc6cc1.c19ccnnc1.C58=O.C49=O.N57.O46 |
O=C(c1cc(Cl)c[nH]c1=O)N1CCCC1c1ccc(F)cc1 | 1034148 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch1][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13cc(Cl)c[nH]c1=O.c14ccc(F)cc1.N12CCCC14.O=C23 |
COc1cccc(CNC(=O)N2CCN3CCNC(=O)C3C2)c1 | 879456 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][Branch1] | N15CCN2CCNC(=O)C2C1.c16cccc8c1.C45=O.CO6.C78.N47 |
Cc1cc(C)nc(C(C#N)C(=O)c2cc(C)[nH]c(=O)c2)n1 | 1487284 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc4n1.c13cc(C)[nH]c(=O)c1.C4(C#N)C3=O |
O=S(=O)(Cc1ccc(F)cc1)N1CC(c2nc3ccccc3[nH]2)C1 | 776844 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N] | c16nc2ccccc2[nH]1.c15ccc(F)cc1.O=S4(=O)C5.N14CC6C1 |
CN(C)C(=O)CN(C)C(=O)Cc1ccc(Cl)cc1Br | 1456286 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br] | c15ccc(Cl)cc1Br.C2(=O)C4.C3(=O)C5.CN2C.N34C |
Cn1ccc(NC2CCSc3c(F)cccc32)n1 | 491412 | [C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][=N][Ring1][P] | N4C1CCSc2c(F)cccc21.Cn1ccc4n1 |
O=C(NCc1ccc(C(=O)N2CCCCCC2)cc1)C1CCC1 | 1645981 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][C][C][C][Ring1][Ring2] | c18ccc7cc1.N14CCCCCC1.C16CCC1.O=C36.C47=O.N35.C58 |
COc1ccc(C(=O)NC2(c3ccccc3)CC2)c(N)c1 | 1251673 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Branch1][C][N][=C][Ring2][Ring1][Ring1] | c15ccc7c(N)c1.c18ccccc1.C168CC1.C47=O.CO5.N46 |
COCCNC(c1cccnc1)c1nc(C)cs1 | 1841146 | [C][O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c16cccnc1.c15nc(C)cs1.C2C3.C456.CO2.N34 |
CC(C)N(CC(F)(F)F)C(=O)c1n[nH]cc1N | 849367 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N] | c15n[nH]cc1N.C4C(F)(F)F.CC3C.N234.C25=O |
Cn1c(CCNC(=O)c2ccco2)nc2ccccc21 | 90665 | [C][N][C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c6nc2ccccc21.c15ccco1.C6C4.C35=O.N34 |
COc1ccc(CNC(=O)N2CCCCC2C)c(OC)c1 | 1001677 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15ccc8c6c1.N14CCCCC1C.C34=O.CO5.C78.N37.O6C |
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