SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCN(CCO)C(=O)C1CCCN1C(=O)c1ccccc1O | 1565978 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c17ccccc1O.C16CCCN13.N245.C5CO.C26=O.C37=O.CC4 |
CN(CC1CC1)S(=O)(=O)c1cccc(C(N)=O)c1 | 1889078 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | S3(=O)(=O)c1cccc4c1.CN23.C15CC1.C4(N)=O.C25 |
COc1ccc(-c2noc(Cn3nc(C)cc3C)n2)cn1 | 1207346 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][=N][C][=N][Ring2][Ring1][Ring1] | c14ccc7cn1.n15nc(C)cc1C.c17noc6n1.CO4.C56 |
COc1cccc2sc(NC(=O)CCn3cc(C)cn3)nc12 | 1234890 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2sc6nc12.n17cc(C)cn1.C4(=O)CC7.CO5.N46 |
CC(Sc1nnc(Cc2c(F)cccc2Cl)o1)C(=O)N(C)C | 900439 | [C][C][Branch2][Ring1][Branch2][S][C][=N][N][=C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16c(F)cccc1Cl.c17nnc5o1.CC4C3=O.N3(C)C.S47.C56 |
COc1cccc2cc(C(=O)Nc3ccc4[nH]ncc4c3)oc12 | 1059794 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2cc8oc12.c17ccc2[nH]ncc2c1.C58=O.CO6.N57 |
CCOc1cc(C#N)c(NC(=O)c2ccccn2)cc1OCC | 1585389 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][O][C][C] | c16cc(C#N)c8cc17.c19ccccn1.C39=O.CC4.O46.N38.O57.C5C |
CC(C)(C)n1ncc2c1N=C(O)CC2c1ccsc1 | 701276 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] | n13ncc2c1N=C(O)CC2c1ccsc1.CC3(C)C |
O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1 | 13018 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc7cc1.c15ccc(F)cc1.N17CCCC1=O.O=C35.N34.C46 |
COc1ccc2c(c1OC)CCNC2c1ccncc1 | 1266430 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc2c(c14)CCNC2c1ccncc1.CO3.O4C |
COc1ccc(C(=O)NC2CCCN(S(C)(=O)=O)C2)c(O)c1 | 809502 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring2] | c14ccc7c(O)c1.C16CCCN5C1.S5(C)(=O)=O.C37=O.CO4.N36 |
COc1cc(C(=O)Nc2cccn(C)c2=O)cc(OC)c1C | 1062589 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][C] | c14cc7cc5c1C.c16cccn(C)c1=O.C37=O.CO4.N36.O5C |
O=C(NCc1ccccc1Cl)Nc1cc(C(F)(F)F)c[nH]c1=O | 716756 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O] | c15cc7c[nH]c1=O.c16ccccc1Cl.C7(F)(F)F.O=C23.N24.C46.N35 |
CC(C)C(C)(C#N)NC(=O)COc1ccc(C(N)=O)cc1 | 127696 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | CC(C)C5(C)C#N.c14ccc6cc1.C2(=O)C3.C6(N)=O.N25.O34 |
NC(=O)CC1CCN(C(=O)CCc2ccccc2F)CC1 | 686377 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][P] | C14CCN3CC1.c15ccccc1F.C3(=O)CC5.NC(=O)C4 |
CC(C)Oc1ccc(Cl)cc1C(=O)NCC(=O)NC1CC1 | 753943 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15ccc(Cl)cc18.C6C3=O.CC4C.C28=O.C17CC1.O45.N26.N37 |
CCC(CC)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1 | 619339 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring1][#C] | CCC(CC)C3=O.c17ccc6cc1.N14CCNC(=O)C1.C46=O.N35.C57 |
CCNc1nc2ccc(S(C)(=O)=O)cc2s1 | 1252938 | [C][C][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c14nc2ccc(S(C)(=O)=O)cc2s1.CC3.N34 |
COCc1csc(NC(=O)Cc2c[nH]c3c(C)cccc23)n1 | 1182326 | [C][O][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c18c[nH]c2c(C)cccc12.c17csc6n1.C4(=O)C8.CO5.C57.N46 |
CCCCOc1ccc(S(=O)(=O)N(C)C)cc1N | 486478 | [C][C][C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N] | c13ccc(S4(=O)=O)cc1N.CCCC2.N4(C)C.O23 |
O=S(=O)(NCC1CC1)c1ccc(C(F)(F)F)cc1 | 1810982 | [O][=S][=Branch1][C][=O][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | O=S3(=O)c1ccc5cc1.C5(F)(F)F.C14CC1.N23.C24 |
CC(C)c1nn(C)cc1CN(C)C(=O)Cc1cccc(OCC#N)c1 | 1910120 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2] | c16nn(C)cc17.c18cccc4c1.C2(=O)C8.CC6C.N25C.C3C#N.C57.O34 |
CCc1cccc(CC(=O)NCc2csc(=O)[nH]2)c1 | 1333214 | [C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][P] | c16cccc7c1.c15csc(=O)[nH]1.C7C3=O.CC6.N34.C45 |
O=C(NCCNC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1 | 1571236 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.c19ccccc1.C179CC1.O=C38.C5C6.C47=O.N35.N46 |
CCOC(=O)N1CCN(CCC(=O)Nc2cccc(F)c2)CC1 | 307891 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | N14CCN7CC1.c18cccc(F)c1.C7CC5=O.C34=O.CC6.O36.N58 |
CCc1noc(CC)c1CC(=O)NC1C=CC(CO)C1 | 1310595 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1] | c14noc5c17.C13C=CC6C1.C7C2=O.CC4.C5C.N23.C6O |
CCNC(=O)CNC(=O)NCc1ccc(CN2CCCC2=O)cc1 | 1230660 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c1%10ccc%11cc1.N19CCCC1=O.C3(=O)C7.C45=O.CC6.N36.N47.N58.C8%10.C9%11 |
CNC(=O)C1CN(Cc2ccc(C(N)=O)cc2)c2ccccc2O1 | 1804919 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | C15CN4c2ccccc2O1.c17ccc6cc1.C35=O.C6(N)=O.CN3.C47 |
Cc1nn(C)c(C)c1NC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1 | 1644399 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][=C] | Cc1nn(C)c(C)c16.c17cc5n(C)n1.C18CCCC1.C37=O.C48=O.N36.N45 |
CS(=O)(=O)c1cccc(C(=O)NC2COc3ccccc3C2)c1 | 1840924 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1cccc6c1.C15COc2ccccc2C1.C46=O.N45 |
CC(=O)c1ccc(NC(=O)c2cccc(OC(C)C)n2)cc1C | 1327544 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C] | c18ccc6cc1C.c17cccc5n1.CC8=O.C37=O.C4(C)C.N36.O45 |
Cc1ccccc1CC(C)NC(=O)c1ccc(=O)[nH]c1 | 494443 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | Cc1ccccc15.c14ccc(=O)[nH]c1.C5C3C.C24=O.N23 |
CCOc1ccc(-n2ncc(C(=O)NC(C)(C)C)c2C)nn1 | 756516 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][N][=N][Ring2][Ring1][Ring1] | c15ccc8nn1.n18ncc7c1C.C6(C)(C)C.C37=O.CC4.O45.N36 |
Cc1ccc(F)c(C(=O)NCC(=O)NC2CC2)c1 | 735333 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][P] | Cc1ccc(F)c7c1.C5C4=O.C37=O.C16CC1.N35.N46 |
CC(C)C(=O)NC(Cn1c(=O)oc2ccccc21)C(C)C | 1699119 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][C] | n15c(=O)oc2ccccc21.C4(C5)C(C)C.CC(C)C3=O.N34 |
O=C(NCCSc1ccccc1)C1CCN(C(=O)C2CC2)CC1 | 298743 | [O][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C17CCN4CC1.c19ccccc1.O=C37.C5C6.C48=O.C18CC1.N35.S69 |
COc1cccc(N2CCC(C(=O)NCc3ccc(F)cc3)C2=O)c1 | 1639097 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1] | c15cccc9c1.N19CCC7C1=O.c18ccc(F)cc1.C47=O.CO5.N46.C68 |
O=C(CNC(=O)NC(C1CC1)C1CC1)Nc1ccc(Cl)cc1 | 749170 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.O=C2C5.C34=O.C689.C18CC1.C19CC1.N35.N46.N27 |
CCN1CCN(C(=O)C2CC(=O)N(c3cccc(C)c3)C2)CC1 | 259855 | [C][C][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | N15CCN4CC1.C16CC(=O)N7C1.c17cccc(C)c1.C46=O.CC5 |
CC(C)NC(=O)c1csc(NC(=O)c2cc(F)cc(F)c2)n1 | 524749 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][S] | c18cc(F)cc(F)c1.c17csc6n1.CC5C.C37=O.C48=O.N35.N46 |
C=CCNc1nc(C(N)=O)c(NC(=O)c2ccccc2C)s1 | 451474 | [C][=C][C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring2][Ring1][C] | c15nc7c6s1.c18ccccc1C.C=CC4.C7(N)=O.C38=O.N45.N36 |
CCn1ncc(NC(=O)Cn2cc(-c3nc(C)cnc3C)cn2)n1 | 755798 | [C][C][N][N][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=N][C][=N][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][C][C][=N][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c18nc(C)cnc1C.n16ncc5n1.n17cc8cn1.C4(=O)C7.CC6.N45 |
CCSc1nc(CC(=O)NCc2cc(CC)no2)cs1 | 755213 | [C][C][S][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1][=C][S][Ring1][P] | c19nc6cs1.c17cc8no1.C6C3=O.CC5.S59.N34.C47.C8C |
Cc1cc(C)c(C(=O)N2CCC3(C=Cc4ccccc43)CC2)c(=O)[nH]1 | 887256 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | N15CCC2(C=Cc3ccccc32)CC1.Cc1cc(C)c6c(=O)[nH]1.C56=O |
CN(Cc1ccccc1)C(=O)C(C#N)Cc1ccccn1 | 1837760 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | C2(=O)C(C#N)C4.c15ccccc1.c14ccccn1.CN23.C35 |
C#CCN(CC#C)C(=O)c1cnc(Cc2ccccc2)s1 | 1300322 | [C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c16cnc7s1.c18ccccc1.C#CC4.N345.C5C#C.C36=O.C78 |
Cc1ccc(N2CC(C(=O)N3CCc4ccccc43)CC2=O)cc1 | 41529 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N15CCc2ccccc21.Cc1ccc7cc1.N17CC6CC1=O.C56=O |
COc1cccc(C(=O)NCC#CCOc2ccc(C)nc2)c1OC | 1400071 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O][C] | c15cccc9c17.c16ccc(C)nc1.C8C#CC4.C39=O.CO5.N38.O46.O7C |
O=C(Nc1nc2c(s1)CCCC2)c1cc2ccccc2oc1=O | 5297 | [O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c14nc2c(s1)CCCC2.O=C35.N34 |
COc1cccc2sc(N(C)CC(=O)NCc3cccnc3)nc12 | 968109 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | c15cccc2sc8nc12.c19cccnc1.C6C4=O.N68C.CO5.N47.C79 |
CCC(=O)Nc1cccc(NC(=O)N(C)C(CC)CC)c1 | 1187422 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][C][C][C][=C][Ring1][S] | c16cccc7c1.C5(CC)CC.CCC2=O.C34=O.N45C.N26.N37 |
CCc1noc(C)c1C(=O)N1CCC(c2nnc3n2CCC3)CC1 | 1478429 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c17nnc2n1CCC2.c16noc(C)c15.N14CCC7CC1.C45=O.CC6 |
COc1ccc(C)cc1NC(C)c1nc(C(C)C)no1 | 1211675 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2] | c12ccc(C)cc14.c15nc6no1.C35C.C6(C)C.CO2.N34 |
O=C(CSc1ccccc1)Oc1ccccc1F | 962497 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccccc1F.c15ccccc1.O=C2C4.S45.O23 |
COCC(=O)NC1CCCc2ccc(C(O)CC(C)C)cc21 | 805526 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][Branch1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][C][=C][Ring1][N][Ring1][S] | N3C1CCCc2ccc5cc21.C5(O)CC(C)C.C4C3=O.CO4 |
CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)C(C)(C)C | 62589 | [C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] | n14nc5cc16.CC3C(C)(C)C.C2(=O)C4.C5(F)(F)F.C16CC1.N23 |
CC(C)CCn1ccc(NC(=O)N2CCC(O)C2)n1 | 1543765 | [C][C][Branch1][C][C][C][C][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N][Ring1][=C] | n16ccc5n1.N14CCC(O)C1.CC(C)CC6.C34=O.N35 |
O=C(Cn1ccnc1)N1CCCCC1CCc1cccc(O)c1 | 1152678 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | N12CCCCC14.c15cccc(O)c1.n13ccnc1.O=C2C3.C4C5 |
CCCCN(C)S(=O)(=O)N1CCc2ccccc21 | 1054343 | [C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N3(C)S(=O)(=O)N1CCc2ccccc21.CCCC3 |
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)c(C#N)c1)C1CC1 | 1882946 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | S4(=O)(=O)c1ccc(F)c(C#N)c1.C2(=O)C35C.C15CC1.CO2.N34 |
CCN1C(=O)Cc2cc(C(=O)NC(C)(C)C)ccc21 | 858629 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Ring1][P] | CCN1C(=O)Cc2cc5ccc21.C4(C)(C)C.C35=O.N34 |
CCOc1cccc(NC(=O)c2nc(C)ncc2Cl)c1 | 1708350 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P] | c17nc(C)ncc1Cl.c15cccc6c1.C37=O.CC4.O45.N36 |
CC(=O)NC1CCN(C(=O)c2c[nH]c3ccccc23)CC1 | 721711 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P] | c17c[nH]c2ccccc12.C16CCN5CC1.CC4=O.C57=O.N46 |
CCn1nnc2cc(C(=O)OCCNc3cccnn3)ccc21 | 1287065 | [C][C][N][N][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n19nnc2cc8ccc21.c17cccnn1.C48=O.C5C6.CC9.O45.N67 |
Cc1noc(CCCC(=O)N2CCCC(c3nncn3C)C2)n1 | 645393 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | N14CCCC6C1.Cc1noc5n1.C5CCC4=O.c16nncn1C |
Cc1ccccc1C(=O)Nc1cccc(-n2cnnn2)c1C | 204828 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C] | c14cccc6c1C.Cc1ccccc15.n16cnnn1.C35=O.N34 |
CCC(C)C(=O)Nc1cc(F)c(F)cc1NC(C)=O | 1003166 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][Branch1][C][C][=O] | c14cc(F)c(F)cc15.CCC(C)C2=O.C3(C)=O.N24.N35 |
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(CC(C)C)cc2)n1 | 298530 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | Cc1cc(=O)[nH]c7n1.c15ccc6cc1.C4C3=O.C6C(C)C.S47.N35 |
CCOC(=O)C(C)NC(=O)C1(c2ccc(Cl)cc2)CC1 | 698625 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c18ccc(Cl)cc1.C3(=O)C6C.C178CC1.C47=O.CC5.O35.N46 |
CC(C)(C)c1ccc(C2(C(=O)NCc3ccncc3)CC2)cc1 | 617435 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.c18ccncc1.CC7(C)C.C169CC1.C46=O.N45.C58 |
Cc1noc(C)c1CN(C)C(=O)c1ccc(C(N)=O)nc1 | 1749026 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] | Cc1noc(C)c16.c15ccc4nc1.N23C.C25=O.C4(N)=O.C36 |
Cc1cc(NC(=O)CNC(CO)c2ccc(Cl)c(F)c2)no1 | 1542874 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][=N][O][Ring2][Ring1][Branch1] | c17ccc(Cl)c(F)c1.Cc1cc6no1.C3(=O)C4.C57CO.N36.N45 |
CC(C)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 | 1892155 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C] | c16ccc(F)c(S5(=O)=O)c1.N15CCCC1.CC4C.N34C.C36=O |
CCc1noc(COc2cccc(NC(=O)CN3CCCC3=O)c2)n1 | 1212983 | [C][C][C][=N][O][C][Branch2][Ring1][O][C][O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][S][=N][Ring2][Ring1][#Branch1] | c16cccc7c1.c19noc%10n1.N18CCCC1=O.C4(=O)C8.CC9.C5%10.O56.N47 |
CC(NC(=O)c1ccccc1S(C)(=O)=O)C(=O)N(C)C | 623571 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15ccccc1S(C)(=O)=O.CC4C3=O.C25=O.N3(C)C.N24 |
Cc1cccc(C(=O)NCCCOCC2CCCO2)c1C | 754031 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1][C] | Cc1cccc7c1C.C18CCCO1.C6CC4.C37=O.N36.O45.C58 |
COC(=O)c1ccc(NCC(=O)Nc2ccccc2C#N)cc1 | 274699 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1] | c17ccccc1C#N.c18ccc6cc1.C5C4=O.C38=O.CO3.N56.N47 |
C#CC1(NC(=O)CCc2scnc2C)CCCCC1 | 881065 | [C][#C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][P] | C#CC14CCCCC1.c15scnc1C.C3(=O)CC5.N34 |
COCc1ccc(C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)o1 | 1722113 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring1][=C][O][Ring2][Ring1][Branch1] | c18cc(=O)[nH]c(C)n1.N14CCC8CC1.c17ccc6o1.C46=O.CO5.C57 |
CC1Oc2ccccc2N(CCC(=O)NCCc2ccccn2)C1=O | 347986 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | CC1Oc2ccccc2N(CCC3=O)C1=O.c15ccccn1.C4C5.N34 |
Cc1cccc(OCCNC(=O)Cc2ccc[nH]2)c1 | 1732888 | [C][C][=C][C][=C][C][Branch1][P][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cccc5c1.c17ccc[nH]1.C3(=O)C7.C4C6.O45.N36 |
Cc1cc(CN2CC3OCCN(Cc4ccccc4)C3C2)no1 | 1339274 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | N15CC2OCCN6C2C1.Cc1cc7no1.c18ccccc1.C57.C68 |
CCC(c1ccccc1)c1nnc(NC(=O)OC)s1 | 38494 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2] | c16ccccc1.c15nnc4s1.CCC56.C23=O.N34.O2C |
COc1ccc(Oc2c(C)oc3cc(OC(C)=O)ccc3c2=O)cc1 | 1588239 | [C][O][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | c17c(C)oc2cc8ccc2c1=O.c15ccc6cc1.C4(C)=O.CO5.O67.O48 |
CC(O)CCN(C)C(=O)NCC1CN2CCCCC2CO1 | 1396689 | [C][C][Branch1][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C17CN2CCCCC2CO1.CC(O)CC5.N35C.C34=O.N46.C67 |
COc1ccc(C(=O)NCCn2c(C)nc3cccnc32)cc1OC | 1025380 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | n19c(C)nc2cccnc21.c15ccc8cc16.C48=O.C7C9.CO5.N47.O6C |
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1cccc(F)c1 | 1813411 | [C][C][NH1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1[nH]c(=O)n(C)c(=O)c14.c13cccc(F)c1.C4CC2=O.N23 |
COC(=O)CCCC(=O)c1ccc(Br)cc1 | 513815 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C2(=O)CCCC3=O.c13ccc(Br)cc1.CO2 |
CN(Cc1cccnc1)C(=O)NC1CCOC(c2ccccc2)C1 | 1550701 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C16CCOC8C1.c17cccnc1.c18ccccc1.CN35.C34=O.C57.N46 |
CCOc1ccc2oc(C(=O)NCC3CCCO3)c(C)c2c1 | 243080 | [C][C][O][C][=C][C][=C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2oc8c(C)c2c1.C19CCCO1.C48=O.CC5.O56.N47.C79 |
CC1CCC(CCC(=O)N(Cc2cccnc2)c2ccc(F)cc2)O1 | 1878612 | [C][C][C][C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch2] | c15ccc(F)cc1.CC1CCC6O1.c17cccnc1.C6CC3=O.N345.C47 |
CCCNC(=O)CN(C)C(=O)Cn1nc(-c2ccco2)oc1=O | 1206998 | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O] | n17nc8oc1=O.c18ccco1.C3(=O)C6.C4(=O)C7.CCC5.N46C.N35 |
COCC(=O)N1CC(N(C)Cc2cncnc2)C2OCCCC21 | 1493902 | [C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring2][Ring1][C] | N13CC6C2OCCCC21.c17cncnc1.C4C3=O.N56C.CO4.C57 |
COC(=O)C1CCCC(C(=O)NCCN2CCN(C(C)=O)CC2)C1 | 1021811 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | C18CCCC9C1.N17CCN5CC1.C38=O.C49=O.C6C7.C5(C)=O.CO3.N46 |
Cc1cccc(N)c1C(=O)N1CCCC(C(N)=O)C1 | 353304 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | Cc1cccc(N)c14.N12CCCC3C1.C24=O.C3(N)=O |
COc1ccc(Cl)cc1-c1cc(NC(=O)c2cc(C)on2)[nH]n1 | 1020368 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][NH1][N][=Ring1][=C] | c14ccc(Cl)cc17.c17cc5[nH]n1.c16cc(C)on1.C36=O.CO4.N35 |
CCC(CC)CN(CC)C(=O)Nc1nccs1 | 791475 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | CCC(C4)CC.c16nccs1.N245.C23=O.C5C.N36 |
Cc1ccc(C(=O)N(CCC#N)CCC#N)cc1C | 130911 | [C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][#N][C][=C][Ring1][P][C] | Cc1ccc5cc1C.C3CC#N.C4CC#N.C25=O.N234 |
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1cccc(C#N)c1 | 410306 | [C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c15cccc(C#N)c1.c16ccc3cc1.O3C(F)(F)F.CN24.C25=O.C46 |
COc1ccc(C)cc1N1CC(C(=O)N2CCCC2(C)C)CC1=O | 1152990 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][Ring1][=C][=O] | c14ccc(C)cc16.N16CC5CC1=O.N13CCCC1(C)C.C35=O.CO4 |
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