SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(OC)C(=O)NCCNC(=O)c1ccc(Br)cc1 | 689583 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.CCC4C2=O.C5C6.C37=O.O4C.N25.N36 |
CCCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | 720979 | [C][C][C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCCCCC1.CCC3.N35 |
Cc1csc(=O)n1CC(=O)NCc1cccc(NC(C)C)c1 | 1311597 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][Ring1][#Branch2] | Cc1csc(=O)n16.c17cccc5c1.C6C2=O.C4(C)C.N23.C37.N45 |
CCCCS(=O)(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 | 588134 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | CCCCS6(=O)=O.C17CCN2CC1.C5(C)(C)C.C23=O.N46.C47.N35 |
Cn1ncnc1NC(=O)NCc1ncc(-c2ccccc2)[nH]1 | 1926121 | [C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O] | Cn1ncnc16.c17ncc8[nH]1.c18ccccc1.C34=O.N36.N45.C57 |
CC(NC(=O)c1ccc(C#N)cc1)c1cccc(Cl)c1 | 128555 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14ccc(C#N)cc1.c15cccc(Cl)c1.CC35.C24=O.N23 |
COc1ccc(CN2CCN(C(=O)Cc3c(C)noc3C)CC2)cc1 | 370480 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.N16CCN4CC1.c18c(C)noc1C.C4(=O)C8.CO5.C67 |
CCc1nccn1-c1ccc(CNC(=O)C2(c3ccccc3)CC2)cc1 | 1679973 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.c17nccn19.c1%10ccccc1.C16%10CC1.C46=O.CC7.C58.N45 |
CCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)s1 | 321484 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N][S][Ring2][Ring1][C] | C5N1C(=O)C(=O)c2cc(F)ccc21.c14ccc5s1.CC4 |
O=C(Oc1ccc(Cl)c2ccccc12)C1CCCO1 | 1684168 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c14ccc(Cl)c2ccccc12.C15CCCO1.O=C35.O34 |
CN(CC1CCC1)C(=O)c1ccc(-c2cscn2)cc1 | 1298569 | [C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc7cc1.c17cscn1.C16CCC1.CN34.C35=O.C46 |
Nc1nc2n(n1)C(c1ccc3ncccc3c1)CCC2 | 1253677 | [N][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][Ring1][P] | Nc1nc2n(n1)C(c1ccc3ncccc3c1)CCC2 |
COC(=O)N1CCC(NC(=O)c2cc3c(C)nn(C)c3s2)CC1 | 784768 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c18cc2c(C)nn(C)c2s1.N15CCC7CC1.C45=O.C68=O.CO4.N67 |
CCOc1ccccc1CN1CCc2cc(S(N)(=O)=O)ccc21 | 192219 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][=N] | N15CCc2cc(S(N)(=O)=O)ccc21.c14ccccc16.CC3.O34.C56 |
CCN(C)C(=O)NC(C)c1ccc(NC(=O)c2ccncc2)cc1 | 1701083 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c1%10ccc8cc1.c19ccncc1.N36C.C34=O.C7%10C.C59=O.CC6.N47.N58 |
Cc1nn(C)c(C)c1CNC(=O)Cc1ccc(F)cc1 | 1809832 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.c15ccc(F)cc1.C2(=O)C5.C34.N23 |
CCN(CC(=O)NC(C)C)S(=O)(=O)c1cc(F)ccc1OC | 254196 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | S7(=O)(=O)c1cc(F)ccc13.C5C2=O.N457.C6(C)C.CC4.N26.O3C |
Cc1cc(C(=O)N(C)Cc2ccccc2C(F)(F)F)n(C)n1 | 822630 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc5n(C)n1.c16ccccc17.C7(F)(F)F.C35=O.N34C.C46 |
O=C1c2ccccc2C(O)(c2ccccn2)N1Cc1ccccc1 | 287146 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2ccccc2C(O)(c2ccccn2)N13.c14ccccc1.C34 |
O=C(Nc1ncccn1)c1cccc(S(=O)(=O)N2CCCCC2)c1 | 90805 | [O][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16cccc(S4(=O)=O)c1.c15ncccn1.N14CCCCC1.O=C36.N35 |
Cc1cccc(OCC(C)NC(=O)c2cccc(NC(N)=O)c2)c1 | 768436 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c19cccc8c1.C5C7C.C39=O.C4(N)=O.O56.N37.N48 |
O=C(Cc1ccccc1F)N1CCN(C(=O)c2ccccc2)CC1 | 350017 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | c16ccccc1F.N13CCN4CC1.c15ccccc1.O=C3C6.C45=O |
COc1ccc(C(N)C(=O)NC2CC2)c(OC)c1 | 1155903 | [C][O][C][=C][C][=C][Branch1][#C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c14ccc7c5c1.C7(N)C3=O.C16CC1.CO4.N36.O5C |
Cc1cc(C)n2c(CN3CCN(c4nc(C)ns4)CC3)cnc2n1 | 1446842 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][C][C][Ring1][N][=C][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2c7cnc2n1.N15CCN6CC1.c16nc(C)ns1.C57 |
COc1ccc(COc2cccc(OC)c2C(C)=O)cc1 | 1698242 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1] | c15cccc6c17.c14ccc8cc1.C7(C)=O.CO4.C38.O35.O6C |
COc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 | 822134 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][Ring2][Ring1][=Branch1] | c17nc2c(c(=O)n(C)c(=O)n2C)n1C.c14ccc6cc1.CO4.C56.S57 |
Cc1cccc(C(=O)N2CCc3ccc(N)cc32)n1 | 317784 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][#Branch2][=N][Ring2][Ring1][C] | N14CCc2ccc(N)cc21.Cc1cccc5n1.C45=O |
COC(=O)c1csc(NCc2ccc(O)cc2)n1 | 1264352 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c17ccc(O)cc1.c16csc5n1.C36=O.CO3.N45.C47 |
O=C(Nc1ncccc1Br)c1ccc(-n2ccnc2)cc1 | 1075912 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c14ncccc1Br.c15ccc6cc1.n16ccnc1.O=C35.N34 |
Cc1cc(C)c(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)c1 | 380526 | [C][C][=C][C][Branch1][C][C][=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][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | C4(=O)C1CC(=O)Nc2cc(F)ccc21.Cc1cc(C)c5c(C)c1.N45 |
CCn1c(C)cc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1C | 414535 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][C] | n19c(C)cc7c1C.C16CCN5CC1.c18ccoc1.C47=O.C58=O.CC9.N46 |
COc1ccc(CC(=O)OCc2cccc(C#N)c2)cc1 | 116341 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17cccc(C#N)c1.c15ccc6cc1.C6C3=O.CO5.O34.C47 |
O=C(c1cccnc1)N1C2CCC(C2)C1COc1ccc(F)cc1 | 220879 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N13C2CCC(C2)C17.c15ccc(F)cc1.c16cccnc1.O=C36.C47.O45 |
CN(Cc1ccco1)C(=O)CCC(=O)c1ccc2c(c1)CCC2 | 1810087 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.C3(=O)CCC5=O.c16ccco1.CN34.C46 |
CC(C)OCc1c(C(=O)Nc2ccccn2)oc2ccccc12 | 737977 | [C][C][Branch1][C][C][O][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c18c7oc2ccccc12.c16ccccn1.CC4C.C37=O.O45.C58.N36 |
CCOCC1CN(C(=O)c2cnoc2C)Cc2cn(CC3CC3)nc21 | 1752669 | [C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=N][O][C][=Ring1][Branch1][C][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][Ring2][Ring1][Branch1] | C6C1CN4Cc2cn8nc21.c17cnoc1C.C47=O.C19CC1.CC5.O56.C89 |
O=C(c1ccncc1)N1CCC(Cn2cccn2)CC1 | 836907 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][N] | N13CCC6CC1.c14ccncc1.n15cccn1.O=C34.C56 |
Cc1csc(-c2cccc(NC(=O)N3CC(C)OC(C)C3)c2)n1 | 954282 | [C][C][=C][S][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | N15CC(C)OC(C)C1.c17cccc6c1.Cc1csc7n1.C45=O.N46 |
Cc1ccc(CN(CC2CCCO2)C(C)C)s1 | 1936829 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][C][S][Ring1][S] | Cc1ccc7s1.C16CCCO1.N345.C5(C)C.C37.C46 |
CCCC1COCCN1Cc1cc(F)c(O)c(OC)c1 | 917503 | [C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c15cc2c(O)c(F)c1.C14COCCN13.CCC4.C35.O2C |
Cc1ccc(S(=O)(=O)N2CCN=C2N2CCCCC2)cc1C | 863859 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc(S3(=O)=O)cc1C.N13CCN=C1N1CCCCC1 |
COc1ccc(S(=O)(=O)NCCCO)c(N)c1 | 489467 | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][N][=C][Ring1][#C] | c12ccc(S4(=O)=O)c(N)c1.C3CCO.CO2.N34 |
CCCn1nc2c(cc1=O)CN(c1ncnc3c1cnn3C)CC2 | 1212630 | [C][C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][N][Branch1][#C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] | n15nc2c(cc1=O)CN4CC2.c14ncnc2c1cnn2C.CCC5 |
NC(=O)Cc1ccccc1NC(=O)c1ccc(N2CCOC2=O)cc1 | 812560 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccccc14.c15ccc7cc1.N17CCOC1=O.NC(=O)C6.C35=O.N34 |
CC(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc4c(c3)OCO4)c2n1 | 107705 | [C][C][Branch1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c16nc5c2[nH]c(=O)n7c2n1.c17ccc2c(c1)OCO2.CC6C.C5(N)=O |
COCC(=O)NCc1ccc2c(c1)CCCN2C(=O)COC | 956306 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C] | c18ccc2c(c1)CCCN24.C5C3=O.C4(=O)C6.CO5.N37.C78.O6C |
CC(C)N1C(=O)C(Cc2ccccc2)Oc2cc(O)ccc21 | 846182 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | CC(C)N1C(=O)C3Oc2cc(O)ccc21.c14ccccc1.C34 |
O=C(NCC(F)(F)F)C1CCC(C(=O)NCC(F)(F)F)CC1 | 968620 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] | C16CCC7CC1.C4C(F)(F)F.C5C(F)(F)F.O=C26.C37=O.N24.N35 |
CCN(CC)C(=O)CSc1nnc(Nc2ccccc2)s1 | 1599198 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c19nnc7s1.c18ccccc1.C3(=O)C6.N345.CC4.C5C.S69.N78 |
CCc1ccccc1NC(=O)COc1ccccc1O | 1569644 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c16ccccc15.c14ccccc1O.C2(=O)C3.CC6.N25.O34 |
CC(C)Oc1ccc(CC(=O)NCCO)cc1F | 1581627 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=N][F] | c14ccc6cc1F.C6C2=O.CC3C.C5CO.O34.N25 |
COc1cccc(-n2ccn(Cc3ccc(F)cc3)c(=O)c2=O)c1 | 332564 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | n17ccn5c(=O)c1=O.c14cccc7c1.c16ccc(F)cc1.CO4.C56 |
CCN(CC)c1ccc(C(=O)Oc2ccc3c(c2)CCC(=O)N3)cn1 | 889602 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c15ccc2c(c1)CCC(=O)N2.c18ccc9cn1.N678.C49=O.CC6.C7C.O45 |
COc1ccccc1OCC1NCCc2c(O)ccc(C)c21 | 1092502 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N] | C3C1NCCc2c(O)ccc(C)c21.c14ccccc15.CO4.O35 |
CCCn1ncc(-c2ccc(OC)c(CC)c2)c(N)c1=O | 1143370 | [C][C][C][N][N][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][C][=C][Ring1][#Branch2][=C][Branch1][C][N][C][Ring1][P][=O] | n14ncc6c(N)c1=O.c16ccc3c5c1.CCC4.O3C.C5C |
Cc1nn(CC(=O)NC2CCCCCC2)c(=O)c(C#N)c1C | 396257 | [C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][Ring2][C] | Cc1nn5c(=O)c(C#N)c1C.C14CCCCCC1.C5C3=O.N34 |
Cc1cc(C)n(C(C(=O)NCC2(C)COC2)C(C)C)n1 | 309656 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n5n1.C5(C3=O)C(C)C.C16(C)COC1.N34.C46 |
Cc1nc(CNC(=O)N2CC(Oc3ccc(C#N)cc3)C2)oc1C | 1756905 | [C][C][N][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring1][=N][O][C][=Ring2][Ring1][=Branch1][C] | c17ccc(C#N)cc1.Cc1nc9oc1C.N15CC6C1.C45=O.C89.N48.O67 |
CC1CC1CNC(=O)c1cn(-c2ccccc2)nn1 | 428742 | [C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c15cn7nn1.c17ccccc1.CC1CC16.C35=O.C46.N34 |
COc1ccccc1C(N)c1nc2ccccc2n1C | 816146 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c14nc2ccccc2n1C.c13ccccc15.C45N.CO3 |
COc1ccc(C)cc1Cn1c(=O)ccn(C)c1=O | 959491 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Ring1][Branch2][=O] | n13c(=O)ccn(C)c1=O.c12ccc(C)cc14.CO2.C34 |
CS(=O)(=O)N1CCc2ncnc(N3CCC(O)C3)c2CC1 | 1033995 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N14CCc2ncnc5c2CC1.N15CCC(O)C1.CS4(=O)=O |
CN(C)C(=O)c1ccc(CNC(=O)C2CC=CC2)cc1 | 1165590 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][#C] | c17ccc8cc1.C16CC=CC1.CN3C.C37=O.C46=O.C58.N45 |
CN(Cc1ccc(F)c(F)c1)C(=O)CCn1cncn1 | 1650595 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | c15ccc(F)c(F)c1.C2(=O)CC4.n14cncn1.CN23.C35 |
CN(CC1CCC1)C(=O)c1scnc1C1CC1 | 1354105 | [C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c14scnc16.C15CCC1.CN23.C24=O.C16CC1.C35 |
COc1ccccc1CNC(=O)c1cccnc1N1CCCC1 | 367756 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c13ccccc17.c16cccnc15.N15CCCC1.C26=O.CO3.C47.N24 |
Cc1c(Cl)cccc1NC(=O)c1nccc2c(N)cc(F)cc12 | 1530685 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][Branch2] | c15nccc2c(N)cc(F)cc12.Cc1c4cccc1Cl.C35=O.N34 |
O=C(NCCNC(=O)C1CC1)NCc1ccccn1 | 693234 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c19ccccn1.O=C23.C5C6.C48=O.C18CC1.N25.N46.N37.C79 |
CN(Cc1ccco1)C(=O)CC1OC(=O)c2ccccc21 | 174646 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)CC1OC(=O)c2ccccc21.c15ccco1.CN34.C45 |
CC(Sc1nnc(C2CC2)n1C)C(=O)NC1CC1 | 385941 | [C][C][Branch1][P][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c16nnc7n1C.CC4C3=O.C17CC1.C15CC1.S46.N35 |
CNC(=O)C1CCCCN1c1cc(Br)ccc1CO | 569729 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][O] | c13cc(Br)ccc15.C14CCCCN13.C24=O.CN2.C5O |
CCCC1CN(C(=O)C(C)Sc2ccccn2)CCO1 | 1331228 | [C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][P] | C15CN3CCO1.c16ccccn1.C3(=O)C4C.CCC5.S46 |
Cc1cc(C)n(-c2ccc(-c3noc(CC4(O)CCCC4)n3)cn2)n1 | 1756833 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][=N][Ring1][N][C][=N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n7n1.c17ccc8cn1.c18noc5n1.C16(O)CCCC1.C56 |
CC1(C(=O)NCCOc2cccc(F)c2)CC1(Cl)Cl | 394620 | [C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][Branch1][C][Cl][Cl] | c15cccc(F)c1.CC17CC1(Cl)Cl.C37=O.C6C4.N36.O45 |
CCN(Cc1cccs1)C(=O)Nc1ccc2nc(C)sc2c1 | 1102625 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2nc(C)sc2c1.c18cccs1.N356.C34=O.CC5.C68.N47 |
Cc1cc2c(cc(C(=O)N3CCCC3)n2CCOc2ccccc2)o1 | 468100 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Ring1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | Cc1cc2c(cc7n28)o1.c16ccccc1.N14CCCC1.C47=O.C8C5.O56 |
CCCNC(=O)CNC(=O)C1CC1c1ccccc1C(F)(F)F | 1052041 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c18ccccc17.C2(=O)C5.C16CC18.C7(F)(F)F.CCC4.C36=O.N24.N35 |
CN(C)c1ccc(Cl)cc1NC(=O)c1ncn(-c2ccccc2)n1 | 1427816 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14ccc(Cl)cc15.c16ncn7n1.c17ccccc1.CN4C.C36=O.N35 |
COc1cc2c(cc1CN1CCC(O)(c3ccccc3)C1)OCCO2 | 308013 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][C][C][O][Ring2][Ring1][Branch1] | c14cc2c(cc16)OCCO2.N15CCC7(O)C1.c17ccccc1.CO4.C56 |
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccnc1 | 232789 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17nc2ccccc2[nH]1.c15ccc7cc1.c16cccnc1.O=C46.N45 |
CC(NC(N)=O)C(=O)NCc1ccc(S(C)(=O)=O)cc1 | 532911 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(C)(=O)=O)cc1.CC4C3=O.C2(N)=O.N24.N35.C56 |
CCOc1ccc(OCC(=O)Nc2c(C)cccc2C)cc1 | 111749 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18c(C)cccc1C.c16ccc7cc1.C5C3=O.CC4.O46.O57.N38 |
Cc1csc(CCNc2cnn(-c3ccccc3)c(=O)c2Cl)n1 | 596035 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][C][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl][=N][Ring2][Ring1][=Branch1] | c15cnn7c(=O)c1Cl.Cc1csc6n1.c17ccccc1.C6C4.N45 |
COc1ccccc1CNC(C#N)c1ccccc1Cl | 324918 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c12ccccc15.c16ccccc1Cl.C46C#N.CO2.C35.N34 |
Cc1ccc(-c2nc(CNC(=O)c3ccc(C)o3)co2)cc1 | 1701174 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c18nc7co1.c16ccc(C)o1.C46=O.C57.N45 |
CCn1cc(NC(=O)CN(C)C(=O)OC)ccc1=O | 664378 | [C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][Ring1][S][=O] | n17cc6ccc1=O.C3(=O)C5.N45C.C24=O.CC7.N36.O2C |
CNC(=O)c1cncc(OC2CC2)c1C(=O)N(C)C | 1474946 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C] | c17cncc6c18.C37=O.C15CC1.C48=O.N4(C)C.CN3.O56 |
CC(=O)c1c[nH]c(C(=O)OCc2csc(-c3ccsc3)n2)c1 | 1779657 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c17c[nH]c6c1.c18csc9n1.c19ccsc1.CC7=O.C46=O.O45.C58 |
CCOC(=O)C(Cc1ccc(OC)c(C#N)c1)NC(C)=O | 49838 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O] | c17ccc5c(C#N)c1.C2(=O)C6C7.C3(C)=O.CC4.O24.O5C.N36 |
OC1CC(c2nc(-c3ccc(F)cc3)no2)N(Cc2cccs2)C1 | 279644 | [O][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][#Branch1] | OC1CC6N4C1.c17ccc(F)cc1.c16nc7no1.c15cccs1.C45 |
CCC(=O)N1CCN(CCN2CCCc3ccccc32)CC1 | 1391021 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N16CCCc2ccccc21.N14CCN5CC1.CCC4=O.C5C6 |
CN(Cc1ccccc1)C(=O)CNc1ccccc1F | 814048 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
O=C(Nc1nnc(C2CC2)s1)N1CCc2ccc(O)cc2C1 | 1651390 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2ccc(O)cc2C1.c15nnc6s1.O=C34.C16CC1.N35 |
COc1ccc2c(c1)CCc1c(C(=O)NCc3ccccc3)n[nH]c1-2 | 198846 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][#C][Ring2][Ring1][Ring2] | c15ccc2c(c1)CCc1c7n[nH]c1-2.c18ccccc1.C47=O.CO5.N46.C68 |
O=C(Nc1c(F)cccc1Oc1ccccc1)C1CCCO1 | 992742 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c15c3cccc1F.c14ccccc1.C16CCCO1.O=C26.N25.O34 |
CC(C)(C)NC(=O)CSc1nc(C2CC2)nc2ccccc12 | 210313 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c16nc7nc2ccccc12.CC4(C)C.C3(=O)C5.C17CC1.N34.S56 |
Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)CC#N | 1690089 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][#N] | Cc1nc2c(cnn26)cc15.C4(C)CC#N.C6(C)C.C35=O.N34 |
O=C(CSc1nnc(-c2ccco2)o1)N1CCCc2ccccc21 | 27864 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15nnc6o1.c16ccco1.O=C3C4.S45 |
CNC(=O)c1ccc(C)c(NC(=O)c2ccn(-c3ccccc3)n2)c1 | 376594 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][Ring2][Ring1][Branch1] | c18ccc(C)c6c1.c17ccn9n1.c19ccccc1.C48=O.C57=O.CN4.N56 |
Cc1nn(C)c(C)c1NC(=O)CN1CCc2c(nc(C3CC3)n2C)C1 | 1270736 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][=C][Branch1][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][Ring1][=N] | N15CCc2c(nc7n2C)C1.Cc1nn(C)c(C)c16.C4(=O)C5.C17CC1.N46 |
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