SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCN(CCO)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | 995509 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c16ccc(Cl)c7c1.C7(F)(F)F.CCC4.N245.C5CO.C23=O.N36 |
CC(c1ccccn1)N(C(=O)c1ccc(-n2cnnn2)cc1)C1CC1 | 805426 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring1][Ring1] | c16ccc8cc1.c17ccccn1.n18cnnn1.CC47.N345.C36=O.C15CC1 |
CC1CN(C(=O)c2cc[nH]c2)C(C)CN1C(=O)OC(C)(C)C | 1439378 | [C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC1CN4C(C)CN15.c17cc[nH]c1.C6(C)(C)C.C47=O.C35=O.O36 |
CN(Cc1cscn1)C(=O)c1c(F)cc(Br)cc1F | 1901438 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] | c14c(F)cc(Br)cc1F.c15cscn1.CN23.C24=O.C35 |
Cc1ccc(CC2CCCN(C(=O)CNC(=O)C3CC3)C2)cc1 | 722827 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9cc1.C18CCCN4C1.C4(=O)C6.C57=O.C17CC1.C89.N56 |
CC(Oc1ccc(C#N)cc1)C(=O)NCCCN1CCCC1=O | 358550 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | c14ccc(C#N)cc1.N16CCCC1=O.CC3C2=O.C5CC6.O34.N25 |
CCOc1cccc(C(O)CNCc2cccnc2)c1 | 425725 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][Branch1][C][O][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][P] | c14cccc7c1.c18cccnc1.C7(O)C5.CC3.O34.N56.C68 |
COc1ncc(C)cc1NC(=O)c1scnc1C1CC1 | 1355791 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13ncc(C)cc14.c15scnc16.C25=O.C16CC1.CO3.N24 |
Cc1ccc(CNC(=O)C2CC(=O)N(Cc3ccco3)C2)c(C)c1 | 608324 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9c(C)c1.C16CC(=O)N7C1.c18ccco1.C46=O.C59.N45.C78 |
O=C(CCCO)N1CCN(C(=O)Cc2ccc(F)cc2)CC1 | 559235 | [O][=C][Branch1][Branch1][C][C][C][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N13CCN4CC1.c15ccc(F)cc1.O=C3CCCO.C4(=O)C5 |
COCCC(C)NC(=O)Nc1nn(-c2ccccc2Cl)cc1C | 1427057 | [C][O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C] | c17nn8cc1C.c18ccccc1Cl.C5CC6C.C34=O.CO5.N36.N47 |
O=C(CCC(=O)c1ccc2c(c1)OCCO2)NC1CCCCC1 | 445335 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)OCCO2.O=C3CCC5=O.C14CCCCC1.N34 |
Cc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 | 250139 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.Cc1ccccc14.C3(=O)CCC5=O.N34 |
CCOc1ccc(Cl)cc1S(=O)(=O)N(C)C | 214268 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | c13ccc(Cl)cc1S4(=O)=O.N4(C)C.CC2.O23 |
CCn1cc(NC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 | 110975 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n18cc6c2ccccc21.c17ccc2c(c1)OCCO2.C45=O.CC8.N46.N57 |
COc1ccccc1OCc1cc(=O)n2ccc(C)cc2n1 | 193761 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][N] | c16cc(=O)n2ccc(C)cc2n1.c14ccccc15.CO4.O35.C36 |
Nc1nonc1NC(=O)CSc1ncc(-c2ccccc2)nn1 | 259824 | [N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N] | c16ncc7nn1.Nc1nonc15.c17ccccc1.C3(=O)C4.N35.S46 |
Cc1[nH]ncc1CCCNC(=O)c1cc(F)ccc1Br | 717765 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c14cc(F)ccc1Br.Cc1[nH]ncc15.C5CC3.C24=O.N23 |
O=C(C1CCCO1)N1CCC2(CC(=O)N(c3ccccc3)C2)C1 | 1516064 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring1][S] | N14CCC2(CC(=O)N6C2)C1.c16ccccc1.C15CCCO1.O=C45 |
O=C(Nc1ccc2[nH]ncc2c1)c1cnc2cc[nH]c2c1 | 1168210 | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][N][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.c15cnc2cc[nH]c2c1.O=C35.N34 |
OCc1cccnc1NCc1cccc(Cl)c1F | 1264998 | [O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c15cccc(Cl)c1F.c14cccnc13.OC4.N23.C25 |
NC(=O)CCN(Cc1ccccc1)C(=O)NCc1cccs1 | 737611 | [N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | c18ccccc1.NC(=O)CC4.c17cccs1.N245.C23=O.C58.N36.C67 |
CNC(=O)c1ccc(=O)n(Cc2c(Cl)cccc2Cl)c1 | 669496 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][S] | c14ccc(=O)n5c1.c16c(Cl)cccc1Cl.C34=O.CN3.C56 |
Cc1noc(CNC(=O)c2cccc(OCC(F)F)n2)n1 | 1349182 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][=N][Ring2][Ring1][Ring2] | c17cccc5n1.Cc1noc8n1.C4C(F)F.C37=O.C68.N36.O45 |
CC(=O)Oc1cccc(C(=O)c2cncc(Br)c2)c1 | 581745 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring1][#C] | c14cccc5c1.c16cncc(Br)c1.CC3=O.C56=O.O34 |
O=C(COc1ccc(Cl)cc1)N1CCC(Oc2cccnc2)CC1 | 1397865 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16ccc(Cl)cc1.N13CCC5CC1.c17cccnc1.O=C3C4.O46.O57 |
CC(C)CC(C(=O)N1CCCCCC1)N1CCCCC1=O | 1292104 | [C][C][Branch1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][=O] | CC(C)CC3C2=O.N12CCCCCC1.N13CCCCC1=O |
CCn1cc(NC(=O)c2c(C)cc(C)cc2C)ccc1=O | 1384441 | [C][C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][Ring2][Ring1][C][=O] | c15c(C)cc(C)cc1C.n16cc4ccc1=O.C35=O.CC6.N34 |
COc1ccc(Cc2nc(C#N)cs2)cc1OC | 310638 | [C][O][C][=C][C][=C][Branch1][=N][C][C][=N][C][Branch1][Ring1][C][#N][=C][S][Ring1][#Branch1][C][=C][Ring1][=C][O][C] | c13ccc6cc14.c15nc(C#N)cs1.CO3.C56.O4C |
O=C(c1cccnc1)N1CCC2(CCN(C(=O)c3ccco3)CC2)C1 | 1491079 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P] | N14CCC2(CCN5CC2)C1.c17cccnc1.c16ccco1.O=C47.C56=O |
Cc1ccc2nc(C)c(C(=O)C(C#N)c3ccccn3)cc2c1 | 557288 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc(C)c4cc2c1.C4(=O)C5C#N.c15ccccn1 |
COC(=O)CNC(=O)C1CCN(c2ccc(C)cc2)C1=O | 736128 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C16CCN7C1=O.c17ccc(C)cc1.C3(=O)C5.C46=O.CO3.N45 |
CCC(=O)N1CCc2cc(CNS(=O)(=O)c3ccccc3)ccc21 | 861985 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc7ccc21.S6(=O)(=O)c1ccccc1.CCC4=O.C57.N56 |
COc1ccc(NC(=O)C2CCCN2C(=O)OCC(F)(F)F)cc1 | 931631 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.C19CCCN15.C6C(F)(F)F.C49=O.C35=O.CO7.N48.O36 |
CC(=O)Nc1ccc(NC(=O)NC(C)(CO)C2CC2)c(Cl)c1 | 1277285 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | c17ccc8c(Cl)c1.C69(C)CO.CC3=O.C45=O.C19CC1.N37.N48.N56 |
FC(F)(F)COCCNc1cccc(Cl)c1N1CCOCC1 | 1106207 | [F][C][Branch1][C][F][Branch1][C][F][C][O][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc(Cl)c16.N16CCOCC1.FC(F)(F)C2.C3C4.O23.N45 |
COc1ccccc1CNC(=O)CNc1ccc(C)cc1OC | 1720346 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C] | c17ccc(C)cc14.c13ccccc18.C2(=O)C6.CO3.C58.N25.N67.O4C |
O=C(c1ccco1)N(Cc1cccc(OCC2CCCO2)c1)C1CC1 | 274120 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][C][C][C][Ring1][Ring1] | c1%10cccc5c1.c18ccco1.C19CCCO1.O=C38.N367.C17CC1.C6%10.O45.C49 |
O=C(Cc1ccccc1Cl)NCCCn1cnc2ccccc21 | 168865 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c16ccccc1Cl.O=C3C6.C4CC5.N34 |
CN(C(=O)Nc1ccc(N2CCCC2=O)cc1)C1CCCCC1 | 1186345 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc7cc1.N17CCCC1=O.C16CCCCC1.CN36.C34=O.N45 |
CC(C)CCNC(=O)COc1ccc(N)cc1Cl | 677862 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c14ccc(N)cc1Cl.CC(C)CC5.C2(=O)C3.N25.O34 |
Cn1c(=O)c2c(nc(N)n2CCN2CCOCC2)n(C)c1=O | 1009887 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(nc(N)n24)n(C)c1=O.N13CCOCC1.C4C3 |
CNc1ncc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)cn1 | 1756205 | [C][N][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c17cc8cc(F)c1.c15ncc6cn1.C8(F)(F)F.C36=O.CN5.N34.C47 |
COc1ccc(S(=O)(=O)CC(=O)NCc2ccco2)cc1 | 602382 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc(S(=O)(=O)CC3=O)cc1.c16ccco1.CO4.N35.C56 |
COc1ccc(C2CN(C(=O)c3cccn3C)CC2NC(C)=O)cc1 | 1473501 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#Branch1] | c16ccc9cc1.C19CN4CC17.c18cccn1C.C48=O.C5(C)=O.CO6.N57 |
O=C(NCc1ccco1)c1nc(-c2ccc3[nH]ccc3c2)no1 | 226766 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][O][Ring1][=C] | c18ccc2[nH]ccc2c1.c16nc8no1.c17ccco1.O=C46.N45.C57 |
CN(C)C(=O)N1CCN(CCCOc2ccc(C#N)cc2)CC1 | 1000130 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(C#N)cc1.N14CCN7CC1.C7CC5.CN3C.C34=O.O56 |
CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1N | 1710415 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N] | c15ccc6nc1N.c16ccc(Cl)cc1.CC4C.C35=O.N34 |
CCCN1C(=O)NC(c2ccc(O)c(OC)c2)C(C(=O)OC)=C1C | 1112870 | [C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][C] | N15C(=O)NC6C(C3=O)=C1C.c16ccc(O)c4c1.CCC5.O4C.O3C |
CCNC(=O)CNC(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1425839 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C78CC(F)(F)F.c18ccc(F)cc1.C2(=O)C6.C34=O.CC5.N25.N36.N47 |
COC(=O)Cc1nc(NC(=O)c2cccs2)sc1C | 7333 | [C][O][C][=Branch1][C][=O][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=Ring1][=N][C] | c17nc5sc1C.c16cccs1.C3(=O)C7.C46=O.CO3.N45 |
Cc1cnc(C(C)(C)NC(=O)c2cnn(-c3ccncc3)c2C)s1 | 1739630 | [C][C][=C][N][=C][Branch2][Ring1][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][#Branch1] | c16cnn8c1C.Cc1cnc7s1.c18ccncc1.C57(C)C.C46=O.N45 |
Cc1ccn(Cc2ccc(Cl)cc2)c(=O)c1C#N | 704764 | [C][C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][#C][C][#N] | Cc1ccn3c(=O)c1C#N.c14ccc(Cl)cc1.C34 |
CCCn1cc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)cn1 | 1542805 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | c16ccccc17.n19cc8cn1.N15CCCC1.CCC9.C38=O.C45=O.N36.N47 |
CC1CCC(N(C)C(=O)Cn2cnc(C#N)n2)CC1 | 264503 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][C][Ring2][Ring1][C] | CC1CCC4CC1.n15cnc(C#N)n1.C3(=O)C5.N34C |
CN(Cc1ccccc1)C(=O)Cn1c(=O)c(=O)n(C)c2ccccc21 | 447615 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c(=O)c(=O)n(C)c2ccccc21.c16ccccc1.C3(=O)C5.CN34.C46 |
CCOC1CCCN(C(=O)Nc2nnc(C(C)C)s2)C1 | 670947 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][Ring1][P] | C16CCCN3C1.c17nnc8s1.C34=O.C8(C)C.CC5.O56.N47 |
Cc1nc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)sc1C | 1803306 | [C][C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][S][C][=Ring2][Ring1][Ring2][C] | C4(=O)C1CC(=O)Nc2cc(F)ccc21.Cc1nc5sc1C.N45 |
C#CCOC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C | 1189795 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | c15cc7nc2c1cnn26.C#CC4.C35=O.C17CC1.C6(C)C.O34 |
CCCCNC(=O)NC1COc2c(cccc2OC)C1 | 1159025 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N] | C17COc2c5cccc2C1.CCCC6.C34=O.N36.N47.O5C |
CCN(CC)C(=O)CCC(=O)Nc1ccc2oc(C3CC3)nc2c1 | 1295419 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N] | c18ccc2oc9nc2c1.C4(=O)CCC5=O.N467.C19CC1.CC6.C7C.N58 |
COc1ccc(C(=O)NCCC(N)=O)cc1OC | 552043 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C][O][C] | c13ccc6cc14.C5CC(N)=O.C26=O.CO3.N25.O4C |
COc1ccc(C(=O)Nc2ccccc2SC)nn1 | 775779 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][=N][Ring1][P] | c14ccc6nn1.c15ccccc17.C36=O.CO4.N35.S7C |
CC(=O)Nc1ccc(F)c(C(=O)N(C)Cc2ccccc2C)c1 | 734797 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(F)c7c1.c18ccccc1C.CC3=O.C47=O.N45C.N36.C58 |
Cc1ccc2c(c1)SCC(=O)N2Cc1ccccn1 | 1452387 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1ccc2c(c1)SCC(=O)N2C3.c13ccccn1 |
Cc1ccsc1CN1CCN(c2ccc3nnc(C)n3n2)CC1 | 1744895 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][N][Branch1][P][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][C][Ring1][S] | c15ccc2nnc(C)n2n1.N14CCN5CC1.Cc1ccsc16.C46 |
COc1ccc(CCC(C)(C)O)cc1NC(C)=O | 1246485 | [C][O][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][N][C][Branch1][C][C][=O] | c13ccc5cc14.C5CC(C)(C)O.C2(C)=O.CO3.N24 |
CC(=O)c1cc(-c2ccc3oc(=O)[nH]c3c2)n(C(C)C)c1C | 1122096 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring2][Ring1][C][C] | c16ccc2oc(=O)[nH]c2c1.c14cc6n5c1C.CC4=O.C5(C)C |
CC(C)=CC(=O)OCC(=O)Nc1cccc(Cl)c1 | 76549 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.C=6C2=O.C4C3=O.CC=6C.O24.N35 |
CNC(=O)NCC(=O)N1Cc2ccccc2-c2ccccc2C1 | 1376163 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | N15Cc2ccccc2-c2ccccc2C1.C6C5=O.C34=O.CN3.N46 |
CC1C(=O)N(c2ccccc2)CCN1C(=O)c1ccc2c(c1)OCO2 | 490490 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | CC1C(=O)N5CCN13.c14ccc2c(c1)OCO2.c15ccccc1.C34=O |
COC(=O)Cn1c(=O)c2ccccc2c2cc(N)ccc21 | 1086969 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][S] | n14c(=O)c2ccccc2c2cc(N)ccc21.C3(=O)C4.CO3 |
O=C(NCc1ccncc1)c1cc2cc(Cl)ccc2o1 | 1605801 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15cc2cc(Cl)ccc2o1.c16ccncc1.O=C35.N34.C46 |
Cc1nnc(N2CCN(CCOc3ccccc3)CC2)c(C#N)c1C | 1625631 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][#Branch1][C] | Cc1nnc7c(C#N)c1C.N17CCN6CC1.c15ccccc1.C6C4.O45 |
Cc1noc(C)c1CCC(=O)N(C)C1CCCc2ccccc21 | 429377 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3(C)C1CCCc2ccccc21.Cc1noc(C)c14.C4CC3=O |
CC(NC(=O)c1cccc2c1OCCO2)C(N)=O | 955241 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][Branch1][C][N][=O] | c15cccc2c1OCCO2.CC4C(N)=O.C35=O.N34 |
CC(C)c1noc(CCC(=O)NCCc2cccs2)n1 | 1632835 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][P] | c15noc6n1.C6CC3=O.c17cccs1.CC5C.C4C7.N34 |
CS(=O)(=O)N1CCC(C(=O)Nc2nnc3ccccn23)CC1 | 419446 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16nnc2ccccn12.N15CCC7CC1.CS5(=O)=O.C47=O.N46 |
CCOC(=O)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 | 1000688 | [C][C][O][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | S5(=O)(=O)c1ccc(C#N)c(Cl)c1.C2(=O)C4.CC3.O23.N45 |
Cc1ccc(C(=O)N2CCCCC2)cc1-n1cnc2cccnc21 | 1633891 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2cccnc21.Cc1ccc4cc15.N13CCCCC1.C34=O |
CCN1CC(C(=O)N(C)Cc2ccc(C(C)C)cc2)CC1=O | 617718 | [C][C][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1][=O] | N16CC5CC1=O.c17ccc8cc1.C35=O.N34C.C8(C)C.CC6.C47 |
COC(C(=O)N(C)C1CCCCC1)c1ccccc1 | 1206362 | [C][O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCC1.c15ccccc1.C35C2=O.N24C.CO3 |
Cc1ccccc1-c1noc(=O)n1CCCNC(=O)C1CCCC1 | 1312308 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | Cc1ccccc16.c16noc(=O)n15.C14CCCC1.C5CC3.C24=O.N23 |
CCOc1ccc(S(=O)(=O)NCC2COC3(CCCC3)O2)cc1 | 203905 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S7(=O)=O)cc1.C18COC2(CCCC2)O1.CC4.O45.N67.C68 |
CCn1cnnc1CNC(=O)NC(C)(CC)c1nccs1 | 1366940 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][C][C][=N][C][=C][S][Ring1][Branch1] | n16cnnc17.C58(C)CC.c18nccs1.C23=O.CC6.C47.N24.N35 |
CN(Cc1ccsc1)C(=O)CSc1nnc(-c2cccnc2)o1 | 154237 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | c17nnc8o1.c18cccnc1.c16ccsc1.C3(=O)C5.CN34.C46.S57 |
O=C(OCc1ccc(F)cc1)c1cccc(OCC(F)F)n1 | 1345441 | [O][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c17ccc(F)cc1.c16cccc5n1.C4C(F)F.O=C26.O23.C37.O45 |
CCc1nnc(CN(C)C(=O)c2cccc(-n3cnnc3)c2)o1 | 1423505 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][Branch1] | c16cccc9c1.c17nnc8o1.n19cnnc1.N45C.C46=O.CC7.C58 |
CC1COCCN1CC(=O)NCCc1cccc(Cl)c1Cl | 732157 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.CC1COCCN13.C3C2=O.C4C5.N24 |
CCC1C=CCN1C(=O)Cn1ncc2ccccc2c1=O | 1403340 | [C][C][C][C][=C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14ncc2ccccc2c1=O.C15C=CCN13.C3(=O)C4.CC5 |
N#Cc1ccc(CNc2cccc(OCC(=O)N3CCCC3)c2)cc1 | 1091692 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc9cc1.c18cccc6c1.N14CCCC1.C5C4=O.C79.N78.O56 |
COCCN1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1=O | 1413085 | [C][O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | N16CCN5CC1=O.c18ccc(C#N)cc1.c17nnc8o1.C4C6.CO4.C57 |
CCCCCNC(=O)c1cc(-c2csc(C)n2)c[nH]1 | 201390 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][NH1][Ring1][O] | c15cc6c[nH]1.c16csc(C)n1.CCCCC4.C35=O.N34 |
CC(OCC(O)CNC(=O)c1ccc[nH]c1=O)c1ccccc1 | 1868724 | [C][C][Branch2][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc[nH]c1=O.c17ccccc1.C4C(O)C5.CC37.C26=O.O34.N25 |
CC1(C(=O)N2CCc3ccccc3C2)CC1(Cl)Cl | 58502 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][#C][Branch1][C][Cl][Cl] | N14CCc2ccccc2C1.CC15CC1(Cl)Cl.C45=O |
CN(CC1CCCCO1)C(=O)CCc1cc(F)ccc1F | 1841019 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.C14CCCCO1.C2(=O)CC5.CN23.C34 |
CC1(C(N)=O)CCCN(C(=O)c2cscn2)C1 | 1025956 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][S] | CC15CCCN3C1.c14cscn1.C5(N)=O.C34=O |
O=C(NCc1csc(-c2ccccc2)n1)c1cc(Cl)c[nH]1 | 390127 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c16csc7n1.c17ccccc1.c15cc(Cl)c[nH]1.O=C35.N34.C46 |
Cc1ccc(C(=O)N2CC(C)(C)Sc3ccccc32)c(C)n1 | 1307264 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | N14CC(C)(C)Sc2ccccc21.Cc1ccc5c(C)n1.C45=O |
CCN1CCN(C(=O)c2nc(C)n(-c3ccccc3Cl)n2)CC1 | 809629 | [C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=N][C][C][Ring2][Ring1][Branch1] | N15CCN4CC1.c16nc(C)n7n1.c17ccccc1Cl.C46=O.CC5 |
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