SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(OC2CCN(C(=O)Cn3cccnc3=O)CC2)cc1C | 984208 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.C15CCN4CC1.n17cccnc1=O.C4(=O)C7.O56 |
Cc1ccnc2nc(C(=O)NCCc3csc(C(C)C)n3)nn12 | 937560 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=N][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1ccnc2nc6nn12.c17csc8n1.C46=O.C5C7.C8(C)C.N45 |
O=C(CC1C=CCC1)NC1CCCc2ccccc21 | 261171 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCCc2ccccc21.C14C=CCC1.O=C3C4 |
CCOc1ccc(F)c(C(=O)NC(C)C2CCCO2)c1F | 1733760 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][P][F] | c15ccc(F)c7c1F.C18CCCO1.C37=O.C68C.CC4.O45.N36 |
Cc1ccc(CC(=O)NCC(=O)Nc2nccs2)cc1 | 695991 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c16nccs1.C7C3=O.C5C4=O.N35.N46 |
Cc1ccsc1C(=O)NCc1nc2ccccc2s1 | 479076 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.Cc1ccsc15.C35=O.N34.C46 |
CCc1ccc(CNC(=O)c2cccc(N(C)C)c2)s1 | 476805 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][S][Ring2][Ring1][C] | c16cccc5c1.c17ccc8s1.C36=O.N5(C)C.CC7.C48.N34 |
CCNC(=O)c1ccc(NC(=O)Cc2ccc(C)nc2)c(C)c1 | 763293 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc6c(C)c1.c18ccc(C)nc1.C4(=O)C8.C37=O.CC5.N35.N46 |
C=CCNC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 | 507239 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring1][=C] | c18ccc2c(c1)OCO2.c17nc8cs1.C=CC6.C45=O.N46.N57 |
Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1C1CC1 | 78415 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring1] | c17nnc2ccccn12.Cc1cc5c(C)n16.C5(=O)C4.C16CC1.S47 |
CCN(C(=O)C(C)n1cnc2onc(C)c2c1=O)c1cccc(C)c1 | 350484 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n16cnc2onc(C)c2c1=O.c15cccc(C)c1.C3(=O)C6C.N345.CC4 |
O=C(Nc1ccc2c(c1)OCO2)c1nnn(-c2ccc(Cl)cc2)n1 | 1081573 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N] | c14ccc2c(c1)OCO2.c16ccc(Cl)cc1.c15nnn6n1.O=C35.N34 |
Cc1ccc(C(O)CCC(=O)NCC(C)C)cc1C | 705564 | [C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][P][C] | Cc1ccc4cc1C.C4(O)CCC2=O.C3C(C)C.N23 |
Cc1cccc(C(=O)NC(C#N)c2ccc3c(c2)OCO3)c1 | 711120 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.Cc1cccc6c1.C57C#N.C46=O.N45 |
COc1ccccc1-c1nc(NC(=O)c2ccc(C)c(F)c2)n[nH]1 | 1840618 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=N][NH1][Ring1][S] | c16ccc(C)c(F)c1.c14ccccc17.c17nc5n[nH]1.C36=O.CO4.N35 |
Cc1cnc(CNC(=O)Nc2ccc3c(c2)COC3)s1 | 1425907 | [C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c17ccc2c(c1)COC2.Cc1cnc8s1.C45=O.C68.N46.N57 |
CC(C)CCNC(=O)NCCS(=O)(=O)c1ccccc1 | 671449 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5CS(=O)(=O)c1ccccc1.CC(C)CC4.C23=O.N24.N35 |
CNC(=O)c1ccc(CN(C)C(=O)C2CCCCC2)cc1 | 417695 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc8cc1.C16CCCCC1.C37=O.N45C.C46=O.CN3.C58 |
Cc1nc(CN2CCCC(C)(c3[nH]ncc3C(=O)N(C)C)C2)no1 | 1873779 | [C][C][=N][C][Branch2][Ring1][#C][C][N][C][C][C][C][Branch1][C][C][Branch1][P][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | N15CCCC8(C)C1.Cc1nc7no1.c18[nH]ncc16.C46=O.N4(C)C.C57 |
CCc1ccc(S(=O)(=O)NCc2cn[nH]c2)cc1 | 499209 | [C][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.c16cn[nH]c1.CC5.N34.C36 |
Cn1ncc(NCC(=O)N2CCCC2)c(Cl)c1=O | 574398 | [C][N][N][=C][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][Cl][C][Ring1][S][=O] | Cn1ncc5c(Cl)c1=O.N13CCCC1.C4C3=O.N45 |
CCc1ccsc1C(=O)Nc1cccc(C(=O)NCC(N)=O)c1 | 739933 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=C][Ring1][=N] | c15cccc7c1.c18ccsc16.C4C(N)=O.C26=O.C37=O.CC8.N25.N34 |
Cc1cccnc1CNC(=O)NC(CCO)C1CCCCC1 | 1461636 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | Cc1cccnc16.C17CCCCC1.C57CCO.C23=O.C46.N24.N35 |
CC1CCC(C(N)=O)CN1C(=O)C1CC(=O)Nc2cc(F)ccc21 | 1570300 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)C1CC(=O)Nc2cc(F)ccc21.CC1CCC4CN13.C4(N)=O |
COCC(NCC(=O)N1CCCCCC1)c1ccc(F)c(F)c1 | 1483312 | [C][O][C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.N12CCCCCC1.C3C46.C5C2=O.CO3.N45 |
CC(OCC1CCCO1)C(=O)NCC(O)c1ccccc1Cl | 1889109 | [C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.CC3C2=O.C16CCCO1.C5C7O.O34.C46.N25 |
CC(Cc1c(F)cccc1F)NC(=O)c1csnn1 | 1659384 | [C][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | c15c(F)cccc1F.c14csnn1.CC3C5.C24=O.N23 |
CSc1ccc(C(=O)OCCCc2ccncc2)cn1 | 958549 | [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][=N][Ring2][Ring1][C] | c17ccc5cn1.c16ccncc1.C4CC6.C35=O.CS7.O34 |
Cn1ccc(CN2CCC(Oc3cccc(Cl)c3)C2)c1 | 1447325 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][Ring1] | c15cccc(Cl)c1.Cn1ccc7c1.N16CCC4C1.C67.O45 |
O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCC1 | 71773 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17ccc(Cl)cc1.N14CCCC1.O=C2C6.C5C4=O.C37=O.N36.O25 |
CNC(CC(=O)OC)C(=O)c1ccc(C(C)(C)C)cc1 | 1068914 | [C][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | C3(CC2=O)C4=O.c14ccc5cc1.C5(C)(C)C.CN3.O2C |
O=C(CNC(=O)c1nc2c(F)cccc2s1)NCc1ccccn1 | 1169574 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17nc2c(F)cccc2s1.c18ccccn1.O=C3C5.C47=O.N45.N36.C68 |
O=C(CC1CCCC1)Nc1cc(-c2ccncc2)n[nH]1 | 892491 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | c14cc6n[nH]1.c16ccncc1.C15CCCC1.O=C3C5.N34 |
Cc1noc(CSc2nc3ccccc3c3nc(C)nn23)n1 | 986132 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][N][Ring1][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c16nc2ccccc2c2nc(C)nn12.Cc1noc5n1.C45.S46 |
Cc1cnc2nc3c(cc2c1)CN(C(=O)c1ccc(F)cc1F)CC3 | 376030 | [C][C][=C][N][=C][N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring1] | Cc1cnc2nc3c(cc2c1)CN4CC3.c15ccc(F)cc1F.C45=O |
CNC(=O)c1ccc(NC(=O)CC2CCCC2)cc1 | 174522 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc5cc1.C17CCCC1.C4(=O)C7.C36=O.CN3.N45 |
COc1ccccc1OCC(=O)N1CCOCC1(C)C | 469379 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C] | N12CCOCC1(C)C.c14ccccc15.C3C2=O.CO4.O35 |
CCOc1ccccc1NC(=O)CCNC(=O)c1ccco1 | 1597464 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc17.C2(=O)CC6.c18ccco1.C38=O.CC4.O45.N27.N36 |
Cn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)ccc1=O | 181634 | [C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | Cn1nc6ccc1=O.c15nc7cs1.c17ccccn1.C46=O.N45 |
O=C(c1ccc(-n2cnnn2)cc1)N1CCN(c2cnccn2)CC1 | 382033 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccc6cc1.N13CCN4CC1.c14cnccn1.n16cnnn1.O=C35 |
Cn1cc(-c2cc(C(=O)N3CCOCC3)c3ccc(F)cc3n2)cn1 | 1625097 | [C][N][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][Branch2] | c16cc5c2ccc(F)cc2n1.Cn1cc6cn1.N14CCOCC1.C45=O |
COC(=O)C1(NC(=O)CN(C)C(C)=O)CCCC1 | 618426 | [C][O][C][=Branch1][C][=O][C][Branch1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][C][C][Ring1][=C] | C157CCCC1.C3(=O)C6.C27=O.N46C.C4(C)=O.CO2.N35 |
CC(C)OCCN1CCN(C(=O)c2cccnc2)CC1 | 1232326 | [C][C][Branch1][C][C][O][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | N16CCN3CC1.c17cccnc1.CC4C.C5C6.C37=O.O45 |
Cn1cccc1C(=O)OCc1nc2ccccc2c(=O)[nH]1 | 73915 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c16nc2ccccc2c(=O)[nH]1.Cn1cccc15.C35=O.O34.C46 |
N#CCCN(CCC(F)(F)F)C(=O)c1cccc2cn[nH]c12 | 1309125 | [N][#C][C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c16cccc2cn[nH]c12.C5CC(F)(F)F.N#CCC4.N345.C36=O |
O=c1c2c([nH]c3nc(-c4cccnc4)nn13)CCC2 | 298794 | [O][=C][C][=C][Branch2][Ring1][Branch1][NH1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][O][C][C][C][Ring1][P] | O=c1c2c([nH]c3nc5nn13)CCC2.c15cccnc1 |
CC1=Nc2ncnn2C(=O)C1CCC(=O)Nc1ccc(C)cc1Cl | 515686 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl] | CC1=Nc2ncnn2C(=O)C15.c14ccc(C)cc1Cl.C5CC3=O.N34 |
Cn1cc2ccc(F)c(C(=O)c3ccccc3)c2n1 | 1706429 | [C][N][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][C] | Cn1cc2ccc(F)c4c2n1.c15ccccc1.C45=O |
CCC1(NC(=O)c2cccc(OC)c2F)CCC1 | 1394919 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][C][C][Ring1][S] | c16cccc4c1F.C157CCC1.C36=O.CC7.N35.O4C |
O=C(CCc1ccccc1)N1CCc2[nH]c3ccnn3c(=O)c2C1 | 1574152 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][Ring1][=C] | N14CCc2[nH]c3ccnn3c(=O)c2C1.c15ccccc1.O=C4CC5 |
CC(=O)Nc1ccc(OCC(=O)N(C)Cc2ccccc2C)cc1 | 89745 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.c19ccccc1C.C5C4=O.CC3=O.N47C.N38.O56.C79 |
COc1cccc(C(=O)Nc2cccnc2-n2cccn2)c1 | 1624936 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c14cccc6c1.c15cccnc17.n17cccn1.C36=O.CO4.N35 |
O=C(NCc1nnc2ccccn12)c1cc2ccccc2o1 | 162950 | [O][=C][Branch1][S][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nnc2ccccn12.c15cc2ccccc2o1.O=C35.N34.C46 |
CCC(C)NC(=O)Nc1cccc(COCC2CC2)c1 | 673527 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][N] | c18cccc%10c1.CCC7C.C34=O.C19CC1.N37.N48.C5%10.O56.C69 |
CC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(=O)N3C)[nH]c1C | 1883760 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][NH1][C][=Ring2][Ring1][C][C] | c15ccc2c(c1)C(C)(C)C(=O)N2C.c14cc5[nH]c1C.CC4=O |
O=C(Cn1c(N2CCOCC2)nc2ccccc21)c1ccccc1 | 33195 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c3nc2ccccc21.N13CCOCC1.c14ccccc1.O=C4C5 |
CC(C)n1nccc1NC(=O)c1ccc(OC(F)(F)F)cc1 | 355148 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c15ccc3cc1.n16nccc14.O3C(F)(F)F.CC6C.C25=O.N24 |
CCc1nnc2n1CCN(C(=O)C1CC(=O)N(c3ccccc3)C1)C2 | 950438 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Ring2] | c16nnc2n1CCN4C2.C15CC(=O)N7C1.c17ccccc1.C45=O.CC6 |
Cc1noc(C)c1CCC(=O)Oc1ccc2c(c1)CCC2 | 1675509 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.Cc1noc(C)c15.C5CC3=O.O34 |
Cc1cccc(CNC(=O)CCn2nc(C)c3c(C)onc3c2=O)c1 | 1083651 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch2] | n16nc(C)c2c(C)onc2c1=O.Cc1cccc7c1.C4(=O)CC6.C57.N45 |
NC(=O)NCC1CCCN(C(=O)NCCc2cccc(Cl)c2)C1 | 1016143 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | C18CCCN4C1.c19cccc(Cl)c1.NC3=O.C45=O.C7C9.N36.C68.N57 |
O=C(Nc1ccc(N2CCCC2=O)cc1)N1CCOCC(O)C1 | 1758932 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][C][O][C][C][Branch1][C][O][C][Ring1][Branch2] | N14CCOCC(O)C1.c15ccc6cc1.N16CCCC1=O.O=C34.N35 |
CNC(=O)Cn1cc(NC(C)c2ccsc2)cn1 | 718675 | [C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=N][N][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=N][Ring1][=N] | n16cc5cn1.c17ccsc1.C3(=O)C6.C47C.CN3.N45 |
CN(Cc1ccccc1)C(=O)COc1ccccc1Br | 792319 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.c16ccccc1.C2(=O)C3.CN25.C56.O34 |
CC(=O)c1cccc(OCC(=O)N2CCC(C)CC2C)c1 | 1890701 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | N13CCC(C)CC1C.c16cccc5c1.C4C3=O.CC6=O.O45 |
Cc1cc(NC(=O)c2ccc3ccccc3n2)n(CCC#N)n1 | 803189 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Branch1][Branch1][C][C][C][#N][N][=Ring2][Ring1][=Branch1] | c16ccc2ccccc2n1.Cc1cc5n7n1.C7CC#N.C46=O.N45 |
CC(=O)Nc1sc(C)nc1-c1ccc(Cl)cc1 | 1805475 | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13sc(C)nc14.c14ccc(Cl)cc1.CC2=O.N23 |
Cc1cc(NC(=O)CCCc2cccs2)no1 | 437251 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][S] | Cc1cc4no1.C3(=O)CCC5.c15cccs1.N34 |
CCc1ccc(N2CC(C(=O)OCCc3cccnc3)CC2=O)cc1 | 1050027 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | c17ccc9cc1.N19CC6CC1=O.c18cccnc1.C46=O.C5C8.CC7.O45 |
CC(C)c1nnc2n1CCN(CCCOc1ccc3c(c1)OCO3)C2 | 991086 | [C][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c17nnc2n1CCN6C2.c15ccc2c(c1)OCO2.C6CC4.CC7C.O45 |
CCOCC1CCN(C(=O)Nc2cc(-n3cccc3)ccc2F)C1 | 1238165 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][Ring2][Ring1][Ring2] | c18cc%10ccc1F.C19CCN4C1.n1%10cccc1.C45=O.CC6.O67.C79.N58 |
Cn1cc(C(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)cn1 | 212965 | [C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c16cccc8c1.Cn1cc7cn1.C5C(F)(F)F.C37=O.C48=O.N36.N45 |
Cn1ccnc(NC(=O)COc2ccccc2C(F)(F)F)c1=O | 1285936 | [C][N][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Branch1][=O] | Cn1ccnc6c1=O.c15ccccc17.C3(=O)C4.C7(F)(F)F.N36.O45 |
CC(C)N(C)S(=O)(=O)NCc1ccc(C(=O)N(C)C)cc1 | 1544471 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | N3(C)S(=O)(=O)N4.c16ccc5cc1.CC3C.C25=O.N2(C)C.C46 |
O=C(Cc1noc2ccccc12)NCc1nnc2ccccn12 | 173196 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15noc2ccccc12.c16nnc2ccccn12.O=C3C5.N34.C46 |
CC(C)N(Cc1cccs1)C(=O)Cn1ccc(N)n1 | 719887 | [C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1] | n15ccc(N)n1.c16cccs1.C2(=O)C5.CC3C.N234.C46 |
COc1ccc(CC(C)CNC(=O)c2cccnc2)cc1 | 1322723 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c16cccnc1.C7C(C)C5.C36=O.CO4.N35 |
Cc1cccn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c(O)nc12 | 199955 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][O][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccn2c(=O)c6c(O)nc12.c17ccc(Cl)cc1.C46=O.N45.C57 |
CCC=CCOC(=O)C1CC(=O)N(Cc2ccccn2)C1 | 1332596 | [C][C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N7C1.c18ccccn1.CCC=6.C=6C4.C35=O.O34.C78 |
COC(=O)c1ccc(C)cc1SC(=O)N(C)C | 980934 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14ccc(C)cc15.S5C3=O.C24=O.N3(C)C.CO2 |
CCCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2Cl)cn1 | 506145 | [C][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][Ring1] | c16cc(=O)n5cn1.c14ccc(Cl)cc1Cl.C5C3=O.CCC6.N34 |
CCN(Cc1ccncc1)Cc1cc(=O)c2cccc(F)c2[nH]1 | 1401300 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring1][N] | c16cc(=O)c2cccc(F)c2[nH]1.c17ccncc1.N345.CC3.C47.C56 |
Cc1ccnc2nc(C(=O)Nc3ccc(Cl)cc3)nn12 | 1592842 | [C][C][=C][C][=N][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][#C] | Cc1ccnc2nc6nn12.c15ccc(Cl)cc1.C46=O.N45 |
Cc1ccc(S(=O)(=O)CCC(=O)NCc2cc(C)oc2C)cc1 | 1878381 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.c15cc(C)oc1C.N34.C45 |
COC(=O)CCNS(=O)(=O)c1cc(C)ccc1C | 525861 | [C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(C)ccc1C.C2(=O)CC3.CO2.N34 |
CC(=O)c1ccc(-n2cc(C(=O)C(C)n3cncn3)nn2)cc1 | 1773886 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.n17cc4nn1.C4(=O)C6C.n16cncn1.CC5=O |
CS(=O)(=O)c1cccc2c1CCCN2C(=O)CCc1ccccc1 | 807351 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CS(=O)(=O)c1cccc2c1CCCN23.c14ccccc1.C3(=O)CC4 |
CN(C)c1cccc(C(=O)N(CC(F)(F)F)C2CCOCC2)c1 | 1147064 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15cccc7c1.C16CCOCC1.C4C(F)(F)F.CN5C.C37=O.N346 |
O=C(NC(c1ccc(F)cc1)C1CCCC1)c1cnn2cccnc12 | 596274 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c15cnn2cccnc12.c17ccc(F)cc1.C16CCCC1.O=C35.C467.N34 |
CC(C)OCCCNC(=O)N1CCC(C)(CO)CC1 | 1756877 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][Ring1][=Branch2] | N13CCC7(C)CC1.C5CC6.CC4C.C23=O.O45.N26.C7O |
CCCC(=O)NCC(=O)N1Cc2ccccc2N(C)CC1CC | 1219527 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][N][C][C] | N14Cc2ccccc2N(C)CC16.CCCC3=O.C5C4=O.N35.C6C |
CN(Cc1ccccc1)C(=O)CNc1ccc(C#N)cc1 | 616625 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
Cn1ncc(C#N)c1NCc1ccc2ccccc2c1 | 1263974 | [C][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.Cn1ncc(C#N)c14.N34.C35 |
O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCOCC1C1CC1 | 1370216 | [O][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cc2cc(Cl)ccc2[nH]1.N13CCOCC15.O=C34.C15CC1 |
CCC1CCC(N(C(=O)c2cc(C)n[nH]2)C2CC2)CC1 | 689821 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][C] | C17CCC4CC1.c16cc(C)n[nH]1.N345.C36=O.C15CC1.CC7 |
COc1ccc(OCCN(C)C(=O)c2ccccc2)cc1 | 632576 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18ccccc1.C4C7.N37C.C38=O.CO5.O46 |
CCOc1ccccc1-c1nc2ccccn2c1CO | 421971 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][O] | c16nc2ccccn2c15.c14ccccc16.CC3.O34.C5O |
CC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 | 155504 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P] | c15cccc(S3(=O)=O)c1.c14ccc(F)cc1.CC5=O.N34 |
O=C(CC1OCCN(CCO)C1=O)Nc1ccccc1 | 1478113 | [O][=C][Branch1][S][C][C][O][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15OCCN4C1=O.c13ccccc1.O=C2C5.C4CO.N23 |
CC=CCOC(=O)C1CCCN(C(=O)c2ccc(C)cc2)C1 | 1054862 | [C][C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C] | C16CCCN4C1.c17ccc(C)cc1.C=8C5.C36=O.C47=O.CC=8.O35 |
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