SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1nc(C(=O)N2CCCCC2c2nc(C)cs2)ccc1=O | 1016671 | [C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring2][=O] | n15nc4ccc1=O.N13CCCCC16.c16nc(C)cs1.C34=O.CC5 |
COCCN(C)S(=O)(=O)c1cc(N)ccc1C | 524444 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(N)ccc1C.C2C3.N34C.CO2 |
NC(=O)CC1CCN(C(=O)c2cnc3n(c2=O)CCS3)CC1 | 686385 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c15cnc2n(c1=O)CCS2.C16CCN4CC1.NC(=O)C6.C45=O |
COc1ccccc1OCCCN1C(=O)C(=O)c2cccc(C)c21 | 59956 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][N] | C3CCN1C(=O)C(=O)c2cccc(C)c21.c14ccccc15.CO4.O35 |
COC(=O)c1ccc(C(=O)OC)c(C(N)C(F)(F)F)c1 | 1009542 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=N][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S] | c14ccc5c6c1.C6(N)C(F)(F)F.C24=O.C35=O.CO2.O3C |
Cc1nc(N2CCOCC2)ncc1C(=O)Nc1cccc(Cl)c1C | 346231 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | Cc1nc4ncc16.c15cccc(Cl)c1C.N14CCOCC1.C36=O.N35 |
O=C(CC1CCCCC1)Nc1ccc2c(c1)NC(=O)CO2 | 134652 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] | c14ccc2c(c1)NC(=O)CO2.C15CCCCC1.O=C3C5.N34 |
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)COc1ccc(F)cc1 | 1064006 | [C][C][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nc2cc(=O)[nH]n2c(C)c17.c15ccc(F)cc1.C3(=O)C4.C67.N36.O45 |
C[S+]([O-])c1ccc(NC(=O)NCCc2ccccn2)cc1F | 1234427 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | C[S+]([O-])c1ccc6cc1F.c17ccccn1.C34=O.C5C7.N36.N45 |
COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c1 | 25705 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2c(=O)c7coc2c1.c17cnn6c1.c16ccccc1.CO5 |
O=C(CSc1cn[nH]n1)NCCc1ccccc1 | 101176 | [O][=C][Branch1][#Branch2][C][S][C][C][=N][NH1][N][=Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.c16cn[nH]n1.O=C2C4.C3C5.S46.N23 |
COc1ccc2c(c1)nc(CO)n2Cc1nccn1C | 1107257 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C] | c13ccc2c(c1)nc5n24.c16nccn1C.CO3.C5O.C46 |
CC1CN(C(C)CNC(=O)Nc2nncs2)CC(C)O1 | 1824789 | [C][C][C][N][Branch2][Ring1][Ring1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN5CC(C)O1.c17nncs1.C5(C)C6.C34=O.N36.N47 |
O=C(NCc1nc(-c2ccco2)n[nH]1)c1c[nH]nc1-c1ccccc1 | 1694454 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc7n[nH]1.c15c[nH]nc18.c18ccccc1.c17ccco1.O=C35.N34.C46 |
Cc1nn(CC(=O)NCc2cccs2)c(=O)c2cccn12 | 142485 | [C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring2][Ring1][Ring2][Ring1][Branch1] | Cc1nn5c(=O)c2cccn12.c16cccs1.C5C3=O.N34.C46 |
CCc1nc(Cn2c(=O)n(C)c3ccccc32)no1 | 1685278 | [C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][O][Ring1][P] | n14c(=O)n(C)c2ccccc21.c15nc6no1.CC5.C46 |
CCCCC(=O)Nc1cc(NC(=O)c2ccco2)ccc1OC | 1598763 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][O][C] | c16cc7ccc15.CCCCC3=O.c18ccco1.C48=O.N36.N47.O5C |
COc1ccccc1OCCNC(=O)c1cccc2nscc12 | 1170916 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1] | c18cccc2nscc12.c15ccccc16.C4C7.C38=O.CO5.O46.N37 |
N#CCCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1 | 1766321 | [N][#C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c14cc5nc6n1.c15cccnc1.c16ccncc1.N#CCC3.N34 |
COCC12COCC1CN(C(=O)c1cn3cc(Cl)ccc3n1)C2 | 1751498 | [C][O][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring2] | c16cn2cc(Cl)ccc2n1.C127COCC1CN4C2.C46=O.CO5.C57 |
CC(C)CNC(=O)CN1CCN(C(=O)c2ccco2)CC1 | 287147 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N16CCN4CC1.c17ccco1.CC(C)C5.C3(=O)C6.C47=O.N35 |
COC(=O)c1sc2nc(C)nc(NCCCn3ccnc3)c2c1C | 233780 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | c17sc2nc(C)nc6c2c1C.n18ccnc1.C5CC8.C47=O.CO4.N56 |
COC(=O)NCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1 | 1843429 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][=C] | c17nc9c8s1.c19ccccc1.C6C5=O.C34=O.C8(C)C.CO3.N46.N57 |
CCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1 | 187317 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c14cccc5c1.C3(=O)C(C)(C)C.CCCC2=O.N24.N35 |
CN(C)c1ccnc(NC(=O)c2ccc(-n3cnnc3)cc2)c1 | 1488050 | [C][N][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16ccnc5c1.c17ccc8cc1.n18cnnc1.CN6C.C47=O.N45 |
Cc1nn(C)c(C)c1C(=O)NC(C)c1nc2ccccc2n1C(C)C | 1747736 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C] | c17nc2ccccc2n16.Cc1nn(C)c(C)c15.C35=O.C47C.C6(C)C.N34 |
CCCC(=O)N1CCN(Cc2ccc(F)cc2)CC1 | 1792932 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.c15ccc(F)cc1.CCCC3=O.C45 |
COc1cc(CNC(=O)c2cccc(OCC(F)F)n2)ccn1 | 1733537 | [C][O][C][=C][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][=C][C][=N][Ring2][Ring1][Branch1] | c15cc9ccn1.c18cccc6n1.C4C(F)F.C38=O.CO5.C79.N37.O46 |
CN(Cc1ccco1)C(=O)CNc1ccc(Br)cc1 | 1874954 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.c16ccco1.C2(=O)C4.CN23.C36.N45 |
O=C(Cc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1 | 1775709 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.c15ccc(Br)cc1.O=C3C5.N34 |
Cc1cc(C(=O)N2CC(C(=O)NC(C)(C)C)C2)no1 | 963854 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=N][O][Ring2][Ring1][C] | Cc1cc6no1.N13CC7C1.C5(C)(C)C.C36=O.C47=O.N45 |
CC(C)CNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O | 96740 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O] | N16c2cccc3cccc(c23)S1(=O)=O.C4(=O)C6C.CC(C)C5.N45 |
CC(C)N(CCC#N)C(=O)c1cc2ccccc2oc1=O | 940301 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c16cc2ccccc2oc1=O.C5CC#N.CC4C.N345.C36=O |
CC1CCCCC1NC(=O)CNc1ccc(-n2cnnn2)cc1 | 408676 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | CC1CCCCC16.c15ccc7cc1.n17cnnn1.C3(=O)C4.N36.N45 |
O=C(NCCNC(=O)c1cccs1)NCC1CCOC1 | 624501 | [O][=C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][O][C][Ring1][Branch1] | c18cccs1.C19CCOC1.O=C23.C5C6.C48=O.N25.N46.N37.C79 |
O=C(NCc1ccccc1CO)Nc1ccc(F)cc1 | 716494 | [O][=C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccccc17.c15ccc(F)cc1.O=C23.N24.C46.C7O.N35 |
Cc1nc(-c2ccccc2Br)n(C)n1 | 1246520 | [C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][Branch1][C][C][N][=Ring1][=N] | Cc1nc3n(C)n1.c13ccccc1Br |
O=C(NCc1ccccc1)c1cc(-c2ccccc2)no1 | 443479 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c16ccccc1.c15cc7no1.c17ccccc1.O=C35.N34.C46 |
CC(NC(N)=O)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 | 211656 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c17cccc8c1.CC6C4=O.c19ccco1.C3(N)=O.C59=O.N36.N47.N58 |
COC(=O)c1cc(C(C)C)nc(N2CCOCC2)n1 | 1259884 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][#C] | c15cc6nc4n1.N14CCOCC1.C35=O.C6(C)C.CO3 |
FC(F)(F)Cn1nc(-c2ccccn2)nc1C1CCC1 | 1402254 | [F][C][Branch1][C][F][Branch1][C][F][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][O][C][C][C][C][Ring1][Ring2] | n13nc4nc15.c14ccccn1.FC(F)(F)C3.C15CCC1 |
Cc1cc(NCCC2=CCCCC2)cc(=O)n1CC1CCCO1 | 1616925 | [C][C][=C][C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][S][C][C][C][C][C][O][Ring1][Branch1] | Cc1cc4cc(=O)n15.C3CC1=CCCCC1.C16CCCO1.N34.C56 |
CCCOC(=O)c1nnn(-c2ccc(OC)cc2)c1C | 479379 | [C][C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=N][C] | c16nnn7c1C.c17ccc5cc1.CCC4.C36=O.O34.O5C |
CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccccn1 | 8697 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | C2(=O)C(C)(C)S(=O)(=O)c1ccccn1.CC3(C)C.O23 |
Cc1cc(NC(=O)NCc2cccs2)ccc1N1CCCC1=O | 508495 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1][=O] | Cc1cc6ccc18.N18CCCC1=O.c17cccs1.C34=O.N36.N45.C57 |
CNc1cc(-c2ccc(OC)c(C)c2C)nc(C)n1 | 1246963 | [C][N][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][=N][C][Branch1][C][C][=N][Ring1][P] | c15ccc3c(C)c1C.c14cc5nc(C)n1.CN4.O3C |
COC(=O)C1CCCC1NC(=O)Nc1cccc(-c2nccs2)c1 | 1290540 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c16cccc9c1.C18CCCC17.c19nccs1.C38=O.C45=O.CO3.N47.N56 |
Cc1cc2nc(C)c(CCC(=O)N3CCN(CCO)CC3)c(C)n2n1 | 1908976 | [C][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc2nc(C)c6c(C)n2n1.N14CCN5CC1.C6CC4=O.C5CO |
COc1ccc(CCNCc2cn(C)nc2C)cc1OC | 328705 | [C][O][C][=C][C][=C][Branch1][S][C][C][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | c13ccc7cc14.c18cn(C)nc1C.C7C5.CO3.N56.C68.O4C |
Cc1noc(C)c1CC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1 | 1793172 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.Cc1noc(C)c15.C5C2=O.C3C4=O.O23 |
COC(=O)c1cccc(CN(C2CC2)C(F)(F)F)c1 | 1449150 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] | c16cccc7c1.N45C(F)(F)F.C36=O.C15CC1.CO3.C47 |
COc1ccc(CNC(=O)Cc2cn3ccsc3n2)cc1 | 188923 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17cn2ccsc2n1.c15ccc8cc1.C4(=O)C7.CO5.C68.N46 |
Cc1ccccc1NC(=O)c1cccc(OCC(F)F)n1 | 1338094 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | Cc1ccccc15.c16cccc4n1.C3C(F)F.C26=O.N25.O34 |
COC(=O)CC1CC=CCN1C(=O)OC(C)(C)C | 351452 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C16CC=CCN14.C2(=O)C6.C5(C)(C)C.C34=O.CO2.O35 |
Cn1cc(-c2nc(C(=O)OC3CCCCC3)cs2)cn1 | 1826654 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=C][C][=N][Ring2][Ring1][Ring1] | Cn1cc7cn1.c17nc6cs1.C15CCCCC1.C46=O.O45 |
CCn1nc(C)c2nc(C)nc(NCc3cccc(OC)c3)c21 | 1846096 | [C][C][N][N][=C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring1][P][Ring2][Ring1][Branch1] | n17nc(C)c2nc(C)nc6c21.c18cccc4c1.CC7.N56.C58.O4C |
COc1cccc(NC(=O)CSc2nc3ccc(N)cc3s2)c1 | 137585 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c18nc2ccc(N)cc2s1.c15cccc7c1.C4(=O)C6.CO5.N47.S68 |
CCOC(=O)C1CCCN(C(=O)c2ccccc2O)C1 | 315544 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#C] | C16CCCN4C1.c17ccccc1O.C36=O.C47=O.CC5.O35 |
O=C(c1ccc(OCC2CC2)nc1)N1CCc2cc(F)ccc2C1 | 1419603 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][N][=C][Ring1][O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c16ccc5nc1.O=C36.C17CC1.O45.C47 |
Cc1ccccc1CNC(=O)c1ccc(-c2cccnc2)nc1 | 869146 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N] | Cc1ccccc16.c15ccc7nc1.c17cccnc1.C35=O.C46.N34 |
C#CCNC(=O)c1ccccc1NC(=O)Cn1nc(C)c(Cl)c1C | 900734 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | n17nc(C)c(Cl)c1C.c16ccccc15.C3(=O)C7.C#CC4.C26=O.N24.N35 |
CC1(C)C2CCC1(C)C(NC(=O)CNS(C)(=O)=O)C2 | 671709 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][S] | CC1(C)C2CCC1(C)C6C2.C3(=O)C4.S5(C)(=O)=O.N36.N45 |
Cc1cc(C)cc(-n2nc(C(=O)OC(C)C(N)=O)cc2C)c1 | 1538889 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][N][=C][Branch1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | Cc1cc6cc(C)c1.n16nc5cc1C.C4(C)C(N)=O.C35=O.O34 |
COc1cc(OC)cc(C(=O)NCC(=O)N(C)CC2CCCC2)c1 | 856567 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c15cc6cc9c1.C1%10CCCC1.C7C4=O.C39=O.N48C.CO5.O6C.N37.C8%10 |
CS(=O)(=O)c1ccc(-c2ccccc2C(N)=O)cc1 | 913766 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#C] | CS(=O)(=O)c1ccc4cc1.c14ccccc13.C3(N)=O |
COCC(=O)N1CCc2ccc(C(O)C(C)(C)C)cc2C1 | 800943 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][C][Ring1][S] | N13CCc2ccc5cc2C1.C5(O)C(C)(C)C.C4C3=O.CO4 |
O=C(CSc1ccc(F)cc1)N1CCOCC1 | 46130 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(F)cc1.N12CCOCC1.O=C2C3.S34 |
Cn1c(=NC(=O)CCOC2CCOCC2)[nH]c2cc(F)ccc21 | 1725991 | [C][N][C][=Branch1][P][=N][C][=Branch1][C][=O][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | Cn1c(=NC(=O)CC3)[nH]c2cc(F)ccc21.C14CCOCC1.O34 |
COc1cc(C(=O)NCCc2ccccn2)ccc1OC(F)F | 446972 | [C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c14cc7ccc15.c18ccccn1.O5C(F)F.C37=O.C6C8.CO4.N36 |
CCCN(CCC)C(=O)c1cc(NC(=O)CC)c(=O)n(C)c1 | 505330 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=N] | c17cc6c(=O)n(C)c1.C3(=O)CC.CCC4.N245.C5CC.C27=O.N36 |
CC(=O)c1cc(-c2cccs2)nn(CCC(C)C)c1=O | 1711646 | [C][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Ring1][S][=O] | c13cc5nn4c1=O.c15cccs1.C4CC(C)C.CC3=O |
CC(=O)Nc1cccc(C(=O)N(C)Cc2ccccc2F)c1 | 146151 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccccc1F.CC3=O.C47=O.N45C.N36.C58 |
O=c1c2c([nH]c3c(COc4ccccc4)cnn13)CCCC2 | 973937 | [O][=C][C][=C][Branch2][Ring1][#Branch1][NH1][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][P][Ring1][=N][C][C][C][C][Ring2][Ring1][Ring2] | O=c1c2c([nH]c3c7cnn13)CCCC2.c16ccccc1.C57.O56 |
CCCS(=O)(=O)N(CC)C(C)c1ccc(F)cc1 | 1691272 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CCCS4(=O)=O.N234.C35C.C2C |
Cc1noc(CNC(=O)C2CCN(C(=O)C3CCCCC3)CC2)n1 | 962873 | [C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] | C17CCN5CC1.Cc1noc9n1.C18CCCCC1.C47=O.C58=O.C69.N46 |
COc1ccccc1CNC(=O)C(NC(C)=O)C(C)C | 262086 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C] | c14ccccc17.C2(=O)C6C(C)C.C3(C)=O.CO4.C57.N25.N36 |
Cc1ncsc1CCC(=O)NCCSc1ncn[nH]1 | 1239197 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1] | Cc1ncsc15.C5CC2=O.c16ncn[nH]1.C3C4.N23.S46 |
O=C(NCc1ccccc1)NCC1COC2(CCCC2)O1 | 699121 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring1][=Branch2] | C17COC2(CCCC2)O1.c18ccccc1.O=C34.N35.C58.N46.C67 |
Cc1ocnc1C(=O)NC1(c2cc(F)ccc2F)CC1 | 1549611 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c16cc(F)ccc1F.Cc1ocnc15.C146CC1.C35=O.N34 |
NC(=O)NCC1CCCCN1C(=O)c1c[nH]c2cccc(F)c12 | 1739104 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c16c[nH]c2cccc(F)c12.C17CCCCN14.NC3=O.C46=O.N35.C57 |
CC(N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1)C(F)(F)F | 1919368 | [C][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccc2c(c1)COC2.N16CCN4CC1.CC6C(F)(F)F.C45=O.N57 |
CCNc1ncc(C(=O)N(C)Cc2sccc2C)cn1 | 881540 | [C][C][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][C][=C][C][=Ring1][Branch1][C][C][=N][Ring1][P] | c16ncc7cn1.c18sccc1C.C37=O.N35C.CC4.N46.C58 |
CC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccccc3)n2)c1 | 26112 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | c16cccc5c1.n17nnc8n1.c18ccccc1.C4(=O)C7.CC6=O.N45 |
O=C(c1ccc(=O)[nH]c1)N1CCC(CCc2ccccc2)CC1 | 187493 | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | c14ccc(=O)[nH]c1.N13CCC5CC1.c16ccccc1.O=C34.C5C6 |
COc1ccc(CN(CC(F)F)C2CC2)cc1O | 1441807 | [C][O][C][=C][C][=C][Branch1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][O] | c13ccc7cc1O.C5C(F)F.N456.C16CC1.CO3.C47 |
O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)CC1 | 313325 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCO2.N13CCC(O)CC1 |
CCC(C)c1ccccc1OC(C)C(=O)N1CCN(CCC#N)CC1 | 1195993 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][Ring1][#Branch2] | c16ccccc14.N12CCN5CC1.C3(C)C2=O.CCC6C.C5CC#N.O34 |
CCC(CC)N(CCO)C(=O)c1ccc(Cl)cc1 | 570948 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.CCC3CC.N234.C4CO.C25=O |
CCOC(=O)C1CCN(C(=O)c2cc3ccc(OC)cc3[nH]2)CC1 | 112986 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH1][Ring1][O][C][C][Ring2][Ring1][Ring1] | c18cc2ccc7cc2[nH]1.C19CCN5CC1.C49=O.C58=O.CC6.O46.O7C |
O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccccc1OC(F)F | 277367 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17ccc[nH]c1=O.c16ccccc15.O=C3C4.O5C(F)F.C27=O.O24.N36 |
Cc1cccc(N(C)Cc2nnc(-c3ccccc3F)o2)c1 | 142245 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.c17ccccc1F.c16nnc7o1.N45C.C46 |
CC(NC(=O)NCc1cscn1)c1ccc(C(F)(F)F)cc1 | 725770 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c17ccc8cc1.c16cscn1.C8(F)(F)F.CC47.C23=O.N24.N35.C56 |
O=C(Cn1cccc1-c1nnc(-c2ccccc2)o1)Nc1ccccc1 | 866048 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cccc16.c16nnc7o1.c17ccccc1.c14ccccc1.O=C3C5.N34 |
CNC(=O)c1ccc(NC(=O)C(C)NC(N)=O)c(C)c1 | 664121 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][S] | c17ccc6c(C)c1.C3(=O)C5C.C27=O.C4(N)=O.CN2.N36.N45 |
O=S(=O)(NCc1cccnc1-n1cncn1)N1CCCCC1 | 533650 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=S(=O)(N2)N1CCCCC1.c13cccnc14.n14cncn1.C23 |
O=C(NCc1ccccc1F)c1ccc(NC(=O)N2CCCC2)cc1 | 1830420 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c19ccccc1F.c18ccc7cc1.N15CCCC1.O=C38.C45=O.N36.C69.N47 |
CC(C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)n1cccc1 | 1481843 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][N][C][=C][C][=C][Ring1][Branch1] | c14cccc(S3(=O)=O)c1.CC5C2=O.n15cccc1.N3(C)C.N24 |
COc1ccc(OCCN(C)C(=O)c2cc(C)ccc2C)cc1 | 632582 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | c18cc(C)ccc1C.c15ccc6cc1.C4C7.N37C.C38=O.CO5.O46 |
CNC(=O)c1ccccc1NC(=O)c1cn2c(C)cccc2n1 | 486777 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2c(C)cccc2n1.c17ccccc15.C37=O.C46=O.CN3.N45 |
CCOCC1CCCN(C(=O)c2sc(C)cc2OC(F)F)C1 | 1072080 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][Branch1][C][F][F][C][Ring2][Ring1][C] | C18CCCN3C1.c17sc(C)cc16.O6C(F)F.C37=O.CC4.O45.C58 |
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