SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cnc(CN2CCN(Cc3nccn3C(F)F)CC2)cn1 | 1290028 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | Cc1cnc7cn1.N14CCN5CC1.c18nccn16.C6(F)F.C47.C58 |
CCc1nc(C2CCCN(C(=O)c3cnn(CC)c3)C2)no1 | 1018223 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | C18CCCN4C1.c17nc8no1.c15cnn6c1.C45=O.CC7.C6C |
Cn1c(CCC(N)=O)nnc1SCCn1cccn1 | 699697 | [C][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][S][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cn1c4nnc15.C4CC(N)=O.n13cccn1.C2C3.S25 |
Cc1cc(NC(=O)c2cccnc2)n(-c2ccc(F)cc2)n1 | 399520 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Branch1] | Cc1cc4n6n1.c16ccc(F)cc1.c15cccnc1.C35=O.N34 |
COc1cccc(CC(=O)N2CCC(NC(=O)c3ccco3)CC2)c1 | 811286 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][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][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.N14CCC7CC1.c18ccco1.C9C4=O.C58=O.CO6.N57 |
Cc1nccc2oc(=O)c(NC(=O)c3ccc(Cl)cc3)cc12 | 1589574 | [C][C][=N][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nccc2oc(=O)c5cc12.c16ccc(Cl)cc1.C46=O.N45 |
COc1ncccc1CNC(=O)NCCNC(=O)c1ccco1 | 610575 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15ncccc1%10.c19ccco1.C23=O.C7C8.C49=O.CO5.C6%10.N26.N37.N48 |
c1coc(-c2noc(CN3CCc4sccc4C3)n2)c1 | 1630050 | [C][=C][O][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Ring2] | N15CCc2sccc2C1.c17noc6n1.c1coc7c1.C56 |
CCn1c(C)nnc1COc1ccc(Oc2ccccn2)cc1 | 1485137 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N] | n17c8nnc1C.c15ccc6cc1.c14ccccn1.CC7.C38.O35.O46 |
COCCNc1ccccc1CNC(=O)c1c[nH]cc(C)c1=O | 1469156 | [C][O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O] | c17c[nH]cc(C)c1=O.c16ccccc18.C3C4.C27=O.CO3.N46.C58.N25 |
O=C(COc1ccc(F)cc1F)Nc1nc2c(s1)CCC2 | 375880 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c15ccc(F)cc1F.c16nc2c(s1)CCC2.O=C3C4.O45.N36 |
O=S(=O)(c1ccccc1)n1ccc2cccnc21 | 24433 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | O=S(=O)(c1ccccc1)n1ccc2cccnc21 |
Cc1ccc(OCC(=O)Nc2ccc(CC(N)=O)cc2)cc1 | 258006 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.c16ccc7cc1.C4C3=O.C7C(N)=O.O45.N36 |
CC(C)c1cc(CNC(=O)c2cncc(Br)c2)on1 | 1204792 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][N][=Ring1][S] | c15cncc(Br)c1.c16cc7on1.CC6C.C35=O.C47.N34 |
CCC(=O)N1CCc2cc(CNC(=O)c3cccnc3)ccc21 | 864903 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N14CCc2cc8ccc21.c17cccnc1.CCC4=O.C57=O.C68.N56 |
O=C(NCCc1cn2ccsc2n1)c1cccc(-n2cnnc2)c1 | 1918424 | [O][=C][Branch1][S][N][C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | c16cn2ccsc2n1.c15cccc7c1.n17cnnc1.O=C35.C4C6.N34 |
CS(=O)(=O)N1CCCN(C(=O)c2n[nH]c3ccccc23)CC1 | 375268 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16n[nH]c2ccccc12.N15CCCN4CC1.CS5(=O)=O.C46=O |
Cc1ccn2c(=O)c(C(=O)NCCOCCO)c(O)nc2c1 | 1782769 | [C][C][C][=C][N][C][=Branch1][C][=O][C][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][O][=C][Branch1][C][O][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccn2c(=O)c7c(O)nc2c1.C37=O.C6C4.C5CO.N36.O45 |
Cc1ccc(SCCC(=O)Oc2cccc(C(N)=O)c2)cc1C | 638533 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc7cc1C.c14cccc6c1.C5CC3=O.C6(N)=O.S57.O34 |
O=C(COC(=O)c1ccc(CO)cc1)Nc1ccccc1 | 75468 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc7cc1.c15ccccc1.O=C3C4.C26=O.O24.C7O.N35 |
Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccn1 | 877199 | [C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc4nc2c1CCC(=O)N2C3.c14cnccn1.c13ccccn1 |
CCNC(=O)c1ccc(NCC(=O)NCc2ccccc2)cc1 | 897856 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccccc1.C6C4=O.C39=O.CC5.N35.N68.N47.C7%10 |
Nc1nccnc1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 | 201604 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C] | Nc1nccnc15.c14cccc7c1.c17nnnn16.C35=O.C16CC1.N34 |
CC(C)N(Cc1cnn(C)c1)S(=O)(=O)c1ccc(F)c(Cl)c1 | 650788 | [C][C][Branch1][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(F)c(Cl)c1.c15cnn(C)c1.CC2C.N234.C35 |
COC(=O)N(C)c1ccc(NC(=O)c2sc(C)cc2OC)cc1 | 963486 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][C][=C][Ring1][P] | c17ccc8cc1.c19sc(C)cc16.C34=O.N47C.C59=O.CO3.N58.O6C |
CCN(C(=O)c1nc(-c2ccncc2)no1)c1ccccc1 | 279701 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc7no1.c17ccncc1.c15ccccc1.N345.C36=O.CC4 |
CC(=O)NCC(C)OC(=O)c1cc(F)c(C)cc1F | 1464142 | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][F] | c16cc(F)c(C)cc1F.C5C4C.CC3=O.C26=O.N35.O24 |
O=C1CCCc2nn(-c3ccccc3)c(-c3ccc(O)cc3)c21 | 1761343 | [O][=C][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | O=C1CCCc2nn4c5c21.c15ccc(O)cc1.c14ccccc1 |
CCOC(=O)C1CCCN(C(=O)N(CC)CC)C1 | 98877 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Ring1][=N] | C18CCCN3C1.C28=O.C34=O.N467.CC5.O25.C6C.C7C |
CC1CN(CC(=O)N2CCc3sccc3C2)CCO1 | 1651075 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C] | N14CCc2sccc2C1.CC1CN5CCO1.C5C4=O |
Cc1cccc(C)c1NC(=O)CN(C)C(=O)C(C)C | 373458 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C] | Cc1cccc(C)c15.C3(=O)C(C)C.C2(=O)C4.N34C.N25 |
Cc1cc(NC(=O)c2ccc3ccccc3n2)n(Cc2ccccc2)n1 | 1649901 | [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][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2] | c16ccc2ccccc2n1.Cc1cc5n7n1.c18ccccc1.C46=O.N45.C78 |
CC(O)(CNC(=O)c1ccccc1-n1cnnn1)c1ccc(F)cc1 | 1906386 | [C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc16.c15ccc(F)cc1.CC5(O)C3.n16cnnn1.C24=O.N23 |
CCOc1ccccc1NC(=O)c1cccnc1N1CCCC1 | 1626045 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c14ccccc16.c17cccnc15.N15CCCC1.C27=O.CC3.O34.N26 |
C=CC1NCCc2cc(OC)c(OCC)c(Cl)c21 | 1268740 | [C][=C][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring2][O][C][C][C][Branch1][C][Cl][=C][Ring1][N][Ring1][S] | C=CC1NCCc2cc4c5c(Cl)c21.O4C.O35.C3C |
CC(C)Oc1ccc2c(C(=O)NCc3ccco3)cc(=O)oc2c1 | 559760 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c8cc(=O)oc2c1.c19ccco1.CC5C.C48=O.O56.N47.C79 |
CCc1ccc(-c2cn(-c3cccc(N)c3)nn2)cc1 | 1086172 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c15cccc(N)c1.c16cn5nn1.CC4 |
Cc1ccc(C(C)NC(=O)C2(C)CC2(Cl)Cl)s1 | 668231 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][S][Ring1][S] | Cc1ccc6s1.C15(C)CC1(Cl)Cl.C46C.C35=O.N34 |
Cn1nc(C(=O)N2CCCCC2)cc1NC(=O)Cc1ccccc1 | 541418 | [C][N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nc6cc15.N13CCCCC1.c17ccccc1.C4(=O)C7.C36=O.N45 |
COc1cccc(C(=O)NCCNC(=O)NCc2ccccn2)c1 | 1014997 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16cccc%10c1.c1%11ccccn1.C3%10=O.C7C8.C45=O.CO6.N37.N48.N59.C9%11 |
O=C(Nc1cc[nH]n1)c1csc(-c2ccccc2Cl)n1 | 903880 | [O][=C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N] | c16ccccc1Cl.c15csc6n1.c14cc[nH]n1.O=C35.N34 |
CS(=O)(=O)N1CC2CC(C(=O)Nc3cccnc3)C(C1)O2 | 1517955 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring2][C][Ring1][S][O][Ring1][#C] | N15CC2CC7C(C1)O2.c16cccnc1.CS5(=O)=O.C47=O.N46 |
O=C1C2CCC(CN(Cc3cccnc3)C2)N1Cc1cscn1 | 1473425 | [O][=C][C][C][C][C][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][N][Ring1][S][C][C][=C][S][C][=N][Ring1][Branch1] | O=C1C2CCC(CN4C2)N15.c17cccnc1.c16cscn1.C47.C56 |
O=S1(=O)CCCN1CCn1cnc2ccccc21 | 1462944 | [O][=S][=Branch1][C][=O][C][C][C][N][Ring1][=Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n14cnc2ccccc21.O=S1(=O)CCCN13.C3C4 |
CCc1onc(C)c1NC(=O)N1CCN(CCCC(=O)OC)CC1 | 1328295 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][=N] | c17onc(C)c16.N14CCN5CC1.C5CCC2=O.C34=O.CC7.N36.O2C |
O=C(Nc1cc(Cl)ccc1F)c1cccc(N2CCOC2=O)c1 | 1207662 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c14cc(Cl)ccc1F.c15cccc6c1.N16CCOC1=O.O=C35.N34 |
COCCNC(=O)NC(c1ccc(Cl)cc1)c1ccsc1 | 780046 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] | c17ccc(Cl)cc1.c18ccsc1.C4C5.C23=O.C678.CO4.N25.N36 |
Cn1nc(CNC(=O)C2CCCCC2)c2c1CCOC2 | 1499857 | [C][N][N][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][O][C][Ring1][=Branch1] | Cn1nc6c2c1CCOC2.C15CCCCC1.C35=O.C46.N34 |
COc1ccc(C(=O)NCCn2ncccc2=O)cc1 | 1608835 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c14ccc6cc1.n17ncccc1=O.C36=O.C5C7.CO4.N35 |
CCNC(=O)CN(C)C(=O)CSc1ccc(F)cc1 | 674554 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C2(=O)C5.C3(=O)C6.N35C.CC4.N24.S67 |
O=C(CCCc1c[nH]c2ccccc12)N1CCCC1c1ccccn1 | 760461 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14c[nH]c2ccccc12.O=C3CCC4.N13CCCC15.c15ccccn1 |
CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1 | 1813039 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(C)c(Cl)c1.N13CCN5CC1.C5C4=O.CC3=O.N46 |
CC1CN(CC(=O)N2CCOC(c3ccc(F)cc3)C2)C(C)CO1 | 1133887 | [C][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | CC1CN5C(C)CO1.N14CCOC6C1.c16ccc(F)cc1.C5C4=O |
O=C(c1cc[nH]c1)N1CCN(C2CCc3ccccc3C2)CC1 | 1005280 | [O][=C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][N][C][C][N][Branch1][#C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][S] | C15CCc2ccccc2C1.N14CCN5CC1.c16cc[nH]c1.O=C46 |
CCC1CN(C(=O)c2ccc(Br)c(O)c2)CCO1 | 1367896 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Ring1][Branch2][C][C][O][Ring1][S] | c14ccc(Br)c(O)c1.C15CN3CCO1.C34=O.CC5 |
O=C1OC(C(=O)NCCc2ccco2)Cc2ccccc21 | 597792 | [O][=C][O][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=C1OC5Cc2ccccc21.c16ccco1.C35=O.C4C6.N34 |
O=C(NCc1ccccc1Cl)c1cc(C(F)(F)F)n[nH]1 | 399461 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2] | c16ccccc1Cl.c14cc5n[nH]1.C5(F)(F)F.O=C24.N23.C36 |
COCC(C)N(C)C(=O)c1cc2cc(OC)cc(OC)c2[nH]1 | 647873 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][Ring1][=N] | c18cc2cc5cc6c2[nH]1.C4C7C.N37C.C38=O.CO4.O5C.O6C |
CCOc1ncnc2c1CN(CC(=O)NC1CCCC1)CC2 | 1554543 | [C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | c15ncnc2c1CN6CC2.C17CCCC1.C6C3=O.CC4.O45.N37 |
Cn1c(=O)c2cn3c4ccccc4nnc3c2n(C)c1=O | 1067 | [C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][Ring1][#Branch2][=C][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2cn3c4ccccc4nnc3c2n(C)c1=O |
CC(CNC(=O)c1scnc1C1CC1)Oc1ccc(F)cc1 | 1355392 | [C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c16scnc17.CC3C5.C26=O.C17CC1.N25.O34 |
Cc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)O3)cc1Cl | 1922069 | [C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][Cl] | N14CCC2(CC1)CNC(=O)O2.Cc1c(Cl)cc5cc1Cl.C45=O |
O=C(CCCOc1cccc2cccnc12)n1ccnc1 | 1837803 | [O][=C][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1] | O=C(CCC3)n1ccnc1.c14cccc2cccnc12.O34 |
CCOc1ccc(NS(=O)(=O)c2ccc(COC)cc2)cc1 | 1054254 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc8cc1.c15ccc7cc1.CC3.O35.N67.C48.O4C |
CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCO | 35267 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16ccccc1.CN34.C5CO.C36 |
O=C1CCN(c2nccc(N3CCCCC3)n2)CC1 | 614126 | [O][=C][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][C] | O=C1CCN4CC1.c14nccc5n1.N15CCCCC1 |
Cc1cc(C)c(C(=O)N2CC(c3ccc(F)cc3)CC2C)c(=O)[nH]1 | 1120687 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c5c(=O)[nH]1.N14CC6CC1C.c16ccc(F)cc1.C45=O |
CCC(C)NC(=O)COc1ccc(C(O)CC)cc1 | 466268 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][O][C][C][C][=C][Ring1][#Branch2] | c14ccc6cc1.CCC5C.C2(=O)C3.C6(O)CC.N25.O34 |
CCCNC(=O)Nc1ccc(C)c(S(=O)(=O)N(CC)CC)c1 | 584835 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Ring1][#C] | c18ccc(C)c(S7(=O)=O)c1.CCC4.C23=O.N567.N24.N38.C5C.C6C |
CCC(OC)C(=O)Nc1cc(F)c(OC)c(F)c1 | 689565 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][#Branch2] | c15cc(F)c4c(F)c1.CCC3C2=O.O3C.N25.O4C |
COc1cc2nc(-c3ccccc3F)n(CCO)c2cc1OC | 792911 | [C][O][C][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][Ring2][C][C][O][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc2nc7n6c2cc15.c17ccccc1F.C6CO.CO4.O5C |
CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)C1CCC(=O)N1 | 993305 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | c16ccc(F)cc17.C18CCC(=O)N1.CC5(C)C.C23=O.C48=O.O25.N36.N47 |
COc1cc(CNC(=O)NCCC(C)(C)C)ccn1 | 568099 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][P] | c14cc7ccn1.C6CC(C)(C)C.C23=O.CO4.C57.N25.N36 |
CCOc1ccc(NC(=O)c2csnn2)cc1C | 672895 | [C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=C][C] | c15ccc6cc1C.c17csnn1.C37=O.CC4.O45.N36 |
CCOC(=O)CSc1nncn1-c1ccccc1C | 584594 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc1C.c16nncn15.C2(=O)C4.CC3.O23.S46 |
COc1ccc(F)c(NC(=O)Nc2cnn(C)c2)c1 | 1905364 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][P] | c15ccc(F)c6c1.c17cnn(C)c1.C34=O.CO5.N36.N47 |
COC1CCC(N(C)C(=O)c2cc(C)ccc2N2CCCC2)CC1 | 1695330 | [C][O][C][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | c17cc(C)ccc15.C14CCC6CC1.N15CCCC1.N36C.C37=O.CO4 |
COC(=O)NCC(=O)N(C)CCc1ccc(F)cc1 | 758155 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C5C4=O.C23=O.N46C.C6C7.CO2.N35 |
CC(C)NC(=O)C1(c2cc(-c3ccccc3F)on2)CC1 | 776225 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][C][C][Ring1][#C] | c18ccccc1F.c17cc8on1.C167CC1.CC5C.C46=O.N45 |
O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)OCCCO2 | 1080754 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | N13CCC2(CC1)OCCCO2.c14cccc5c1.C5(F)(F)F.O=C34 |
Cc1nnc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)o1 | 1403709 | [C][C][=N][N][=C][Branch2][Ring1][P][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][O][Ring2][Ring1][=Branch1] | N14CCC6(O)CC1.c16cccc5c1.Cc1nnc4o1.C5(F)(F)F |
Cc1cc(NC(=O)c2ccc(OC(C)C)c(Br)c2)no1 | 1196920 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][O][=N][O][Ring2][Ring1][Ring1] | c17ccc5c(Br)c1.Cc1cc6no1.C37=O.C4(C)C.N36.O45 |
CC(C)N(Cc1ccccc1)C(=O)Nc1cn[nH]c1 | 667135 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c17ccccc1.c16cn[nH]c1.CC4C.N245.C23=O.C57.N36 |
O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cccs1 | 1819779 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c15ccc7cn1.c16cccs1.C7(F)(F)F.O=C26.C3C4.N23.N45 |
CCCCN(CC(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1 | 1934021 | [C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | C17CCN4CC1.C6C(F)(F)F.CCCC5.N356.C37=O.C48=O.C18CC1 |
Cc1cc(=O)c(C(=O)NCC2CCC2)nn1-c1ccccc1 | 1807892 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Ring2][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c5nn17.c17ccccc1.C16CCC1.C35=O.N34.C46 |
COCC(=O)N1CCN(C(=O)NCCc2cccc(F)c2)CC1 | 605943 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | N13CCN4CC1.c18cccc(F)c1.C6C3=O.C45=O.C7C8.CO6.N57 |
CCCC1NC(=O)C2CC(NC(=O)c3ccc(C)cc3)CN2C1=O | 271611 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][Ring1][#C][C][Ring2][Ring1][Ring2][=O] | C17NC(=O)C2CC5CN2C1=O.c16ccc(C)cc1.CCC7.C46=O.N45 |
Cc1cc(N)ccc1S(=O)(=O)NCC(F)(F)F | 1638499 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cc(N)ccc1S3(=O)=O.C2C(F)(F)F.N23 |
CCOCCC(=O)N1CCC2(CC1)CC(=O)N(CC(C)C)C2 | 1454484 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | N13CCC2(CC1)CC(=O)N6C2.C5CC3=O.C6C(C)C.CC4.O45 |
CCC(C)NC(=O)COc1c(-c2ccco2)oc2ccccc2c1=O | 52797 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | c15c7oc2ccccc2c1=O.c17ccco1.CCC6C.C3(=O)C4.N36.O45 |
CCNc1ncnc(-n2nnc3ccccc32)c1N | 1820515 | [C][C][N][C][=N][C][=N][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C][N] | n16nnc2ccccc21.c15ncnc6c1N.CC4.N45 |
Cc1cccc(NC(=O)c2ccc(-n3cnnn3)cc2)n1 | 226706 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | Cc1cccc5n1.c16ccc7cc1.n17cnnn1.C46=O.N45 |
CC(C)Cn1cc(NCc2nc3cc(Cl)ccc3n2C)cn1 | 1914111 | [C][C][Branch1][C][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=N][Ring2][Ring1][C] | c17nc2cc(Cl)ccc2n1C.n16cc5cn1.CC(C)C6.N45.C47 |
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCOC(C)(C)C1 | 1059441 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.N14CCOC(C)(C)C1.C2(=O)C4.CN23.C35 |
CCCS(=O)(=O)NCc1cccc(C(=O)NCC)c1 | 666701 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c17cccc6c1.CCCS5(=O)=O.C26=O.N35.C37.N24.C4C |
Cc1nnc(CNC(=O)c2ccc(C(F)(F)F)cc2)n1C | 955744 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C] | Cc1nnc6n1C.c15ccc7cc1.C7(F)(F)F.C35=O.C46.N34 |
COC(=O)C(C)C(NC(=O)c1csnn1)c1ccccc1 | 1290041 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)C46.c16ccccc1.c15csnn1.C35=O.CO2.N34 |
O=C1CN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CCN1 | 1700008 | [O][=C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][N][Ring2][Ring1][#Branch1] | C128CC3CC(CC(C3)C1)C2.O=C1CN5CCN1.C5(=O)C7.C6(=O)C8.N67 |
C=CCN(CC=C)C(=O)C1CC(=O)N(c2cccc(OC)c2)C1 | 170491 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C] | C17CC(=O)N8C1.c18cccc4c1.C=CC5.N356.C6C=C.C37=O.O4C |
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