SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCC1(c2ccc(Cl)cc2)CC1)C1CC(=O)N(C2CC2)C1 | 902845 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c18ccc(Cl)cc1.C15CC(=O)N7C1.C168CC1.O=C35.C17CC1.N34.C46 |
C=CCNC(=O)CNc1cc(Cl)cc(Cl)c1 | 899958 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.C2(=O)C4.C=CC3.N23.N45 |
NC(=O)COc1cccc(COC(=O)c2cccc3ccccc23)c1 | 848456 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18cccc2ccccc12.c17cccc9c1.NC(=O)C5.C48=O.O57.C69.O46 |
CCCn1cc(NC(=O)c2ccc(=O)[nH]c2)ccc1=O | 494437 | [C][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16cc4ccc1=O.c15ccc(=O)[nH]c1.CCC6.C35=O.N34 |
COc1ccccc1OCCC(=O)Nc1ccnc(C)c1 | 1191698 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccnc(C)c1.C3CC2=O.CO4.O35.N26 |
COCCNC(=O)COc1cc(Cl)ccc1C(N)=O | 693503 | [C][O][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] | c15cc(Cl)ccc17.C2(=O)C4.C3C6.C7(N)=O.CO3.N26.O45 |
CCNC(=O)CCN1CCOC(c2ccc(Cl)cc2)C1 | 730686 | [C][C][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N] | N15CCOC6C1.c16ccc(Cl)cc1.C3(=O)CC5.CC4.N34 |
Cc1cc(C)nc(Nc2nc(CC(=O)Nc3cc(C)on3)cs2)n1 | 692422 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][S][Ring1][#C][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc5n1.c16nc8cs1.c17cc(C)on1.C8C4=O.N56.N47 |
CCC(CC1CCCC1)C(=O)Nc1ccc(=O)n(CC)c1 | 1070430 | [C][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Ring1][=Branch2] | c13ccc(=O)n4c1.CCC(C5)C2=O.C15CCCC1.N23.C4C |
CC(CO)NC(=O)C1(c2ccc(Cl)cc2)CC1 | 460170 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c16ccc(Cl)cc1.CC4CO.C156CC1.C35=O.N34 |
O=C(NC1CCCC1)c1ccc(OCC(F)F)nc1 | 1378380 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c16ccc4nc1.C15CCCC1.C3C(F)F.O=C26.N25.O34 |
O=C(NC1CC1)c1c(NC(=O)C2CCCO2)sc2c1CCCC2 | 227409 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c18c5sc2c1CCCC2.C17CCCO1.O=C38.C16CC1.C47=O.N36.N45 |
Cc1cccc(OCCC(=O)NCC2(C(N)=O)CCOCC2)c1C | 778185 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc5c1C.C178CCOCC1.C4CC3=O.C7(N)=O.O45.N36.C68 |
Cc1noc(C)c1C(C)C(=O)Nc1cc(C#N)cn1C(C)(C)C | 1202375 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | c13cc(C#N)cn14.Cc1noc(C)c15.C5(C)C2=O.C4(C)(C)C.N23 |
COc1cc(Br)ccc1CCCNC(=O)N(C)C | 1487723 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C] | c14cc(Br)ccc16.C6CC5.C23=O.N3(C)C.CO4.N25 |
COCCOc1cc(NC(C)C)nc(C2CCCO2)n1 | 1245262 | [C][O][C][C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#C] | c15cc7nc8n1.C18CCCO1.C3C4.C6(C)C.CO3.O45.N67 |
CNC(=O)C1CCCN1S(=O)(=O)N1CCCCCC1 | 681241 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | C13CCCN1S(=O)(=O)N1CCCCCC1.C23=O.CN2 |
CCn1nnc2cc(C(=O)Nc3ccccc3C)ccc21 | 188724 | [C][C][N][N][=N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | n17nnc2cc6ccc21.c15ccccc1C.C46=O.CC7.N45 |
COC(CNC(=O)c1ccc(C)cc1)c1cccc(F)c1 | 1526539 | [C][O][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccc(C)cc1.c16cccc(F)c1.C36C4.C25=O.CO3.N24 |
COc1cccc2c(C)cc(=O)n(CCC(=O)Nc3ccccc3)c12 | 430320 | [C][O][C][=C][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c15cccc2c(C)cc(=O)n7c12.c16ccccc1.C7CC4=O.CO5.N46 |
CCNC(=O)c1cc(NCc2ccnc(C)n2)ccn1 | 502161 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][=N][Ring1][#C] | c17cc6ccn1.c18ccnc(C)n1.C37=O.CC4.N34.N56.C58 |
Cc1ccc2c(NC(=O)c3ccc(C#N)cc3F)cccc2n1 | 188202 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][=C][C][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch1] | Cc1ccc2c5cccc2n1.c16ccc(C#N)cc1F.C46=O.N45 |
CC(C)CNC(=O)Cc1cn2c(nc1=O)SCC2 | 1173463 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=Branch1][=Branch1][=N][C][Ring1][=Branch1][=O][S][C][C][Ring1][Branch2] | c15cn2c(nc1=O)SCC2.CC(C)C4.C3(=O)C5.N34 |
NC(=O)COc1ccc(NC(=O)N2CCCC2C2CCCCC2)cc1 | 632316 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.N14CCCC18.C18CCCCC1.NC(=O)C5.C34=O.O56.N37 |
CC(C)Cc1cc(C(=O)N(C)CC2Cc3ccccc3O2)no1 | 880181 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | C17Cc2ccccc2O1.c18cc6no1.CC(C)C8.C46=O.N45C.C57 |
Cc1csc(N2CCN(C(C)c3ccccc3F)CC2)n1 | 728895 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | N15CCN4CC1.c16ccccc1F.Cc1csc5n1.C46C |
O=C(NCC1CCc2ccccc2O1)c1n[nH]c2c1COCC2 | 1568587 | [O][=C][Branch1][P][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1] | C16CCc2ccccc2O1.c15n[nH]c2c1COCC2.O=C35.N34.C46 |
CCc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | 478862 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ncccn2n1.c17ccc5cc1.C46=O.CC7.N45 |
Cc1cccc(C)c1OC(=O)Cn1nc2ccccn2c1=O | 1066874 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15nc2ccccn2c1=O.Cc1cccc(C)c14.C3(=O)C5.O34 |
CCOC1CC(N(C)C(=O)c2cnn(C)c2C(F)F)C12CCCC2 | 998802 | [C][C][O][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][F][C][Ring1][P][C][C][C][C][Ring1][Branch1] | C15CC6C12CCCC2.c17cnn(C)c18.N36C.C37=O.C8(F)F.CC4.O45 |
Cc1ccccc1C1CC1C(=O)NCc1ncccc1C | 1137292 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C] | Cc1ccccc16.c15ncccc1C.C16CC14.C24=O.N23.C35 |
CC(C)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1N | 43374 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][N] | c16nnc7n1N.c17ccc(F)cc1.CC(C)C4.C3(=O)C5.O34.S56 |
CC(C)CCNC(=O)Nc1ccccc1C(=O)N1CCCCC1 | 585056 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16ccccc17.N14CCCCC1.CC(C)CC5.C23=O.C47=O.N25.N36 |
COc1cc(C)sc1C(=O)N(C)CCc1ccc(F)cc1 | 963472 | [C][O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13cc(C)sc15.c16ccc(F)cc1.C25=O.N24C.C4C6.CO3 |
CC(C)CN(CCC#N)C(=O)c1cccc(F)c1F | 745833 | [C][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.CC(C)C3.C4CC#N.N234.C25=O |
C=CCSc1nnc(-c2ccccc2OC)n1N | 818642 | [C][=C][C][S][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][N] | c15nnc6n1N.c16ccccc13.C=CC4.S45.O3C |
CCCCNC(=O)C(N)c1ccc2c(c1)OCCO2 | 1264387 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.C3(=O)C5N.CCCC4.N34 |
CC(C)(C)c1ccccc1OCC(=O)N1CCN(C(=O)CO)CC1 | 1335058 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2] | c16ccccc15.N12CCN3CC1.CC6(C)C.C4C2=O.C3(=O)CO.O45 |
O=C1C2CCC(CN(c3nc4ccccc4o3)C2)N1CC1CC1 | 1421358 | [O][=C][C][C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][S][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1] | O=C1C2CCC(CN5C2)N16.c15nc2ccccc2o1.C17CC1.C67 |
CC(CNC(=O)Cn1c(=O)[nH]c2ccccc21)N1CCOCC1 | 1135310 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | n16c(=O)[nH]c2ccccc21.N14CCOCC1.CC4C5.C3(=O)C6.N35 |
COCc1ccc(C(=O)N2CCCC(c3nnc4ccccn34)C2)o1 | 1931973 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][O][Ring2][Ring1][=Branch1] | c19nnc2ccccn12.N15CCCC9C1.c18ccc7o1.C57=O.CO6.C68 |
Cn1cnc(CNC(=O)c2cccn2CCc2ccccc2)n1 | 1415007 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cn1cnc7n1.c15cccn16.c18ccccc1.C35=O.C6C8.C47.N34 |
CC(C)NC(=O)C(NC(=O)c1cc2cccnn2n1)C(C)C | 1170981 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Branch1][C][C][C] | c17cc2cccnn2n1.C3(=O)C6C(C)C.CC5C.C47=O.N35.N46 |
CCN1CCN(C(=O)c2cc(C)nc3c(C)cccc23)CC1 | 859265 | [C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c16cc(C)nc2c(C)cccc12.N15CCN4CC1.C46=O.CC5 |
O=C(OCC(=O)N1CCCC1)c1ccc(N2CCCC2=O)cc1 | 1043186 | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c16ccc7cc1.N17CCCC1=O.N14CCCC1.C5C4=O.O=C36.O35 |
CCC(=O)Nc1cccc(NC(=O)COc2ccccc2OC)c1C | 415087 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring1][C] | c18cccc9c1C.c16ccccc17.CCC3=O.C4(=O)C5.N38.N49.O56.O7C |
O=C(NCC(=O)N1CCCCCC1)c1ccc(C(F)(F)F)cc1 | 1603376 | [O][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N13CCCCCC1.c15ccc6cc1.C4C3=O.C6(F)(F)F.O=C25.N24 |
Cc1nc(SCC(=O)N2CC(C)OC(C)C2)nc(C)c1C | 73976 | [C][C][=N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1nc5nc(C)c1C.N13CC(C)OC(C)C1.C4C3=O.S45 |
CNC(=O)C1CCC(NC(=O)NCCOC)CC1 | 695735 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=C] | C18CCC7CC1.C28=O.C34=O.C6C5.CN2.N37.N46.O5C |
Cc1ccccc1OCC1CCCN(C(=O)CCCn2cnnn2)C1 | 1897441 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][S] | Cc1ccccc15.C17CCCN3C1.C3(=O)CCC6.n16cnnn1.O45.C47 |
CCN(C(=O)NCCNC(C)=O)C(C)c1cc2ccccc2o1 | 1670310 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c1%10cc2ccccc2o1.N369.C34=O.C7C8.C5(C)=O.C9%10C.CC6.N47.N58 |
COc1cccc(N2CC(NC(=O)Nc3cc(C)on3)CC2=O)c1 | 108985 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | c16cccc9c1.N19CC8CC1=O.c17cc(C)on1.C45=O.CO6.N48.N57 |
COC(=O)Cn1c(=O)oc(=O)c2cc(Cl)cc(Cl)c21 | 512486 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][=C] | n14c(=O)oc(=O)c2cc(Cl)cc(Cl)c21.C3(=O)C4.CO3 |
Cc1cccc(=O)n1CCC(=O)N1CC(Oc2ccccc2Cl)C1 | 1746080 | [C][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N] | Cc1cccc(=O)n16.c15ccccc1Cl.C6CC3=O.N13CC4C1.O45 |
CCC(O)CN1CCN(C(=O)c2cc3c(s2)CCOC3)CC1 | 958207 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][O][C][Ring1][#Branch1][C][C][Ring1][P] | c16cc2c(s1)CCOC2.N15CCN4CC1.CCC(O)C5.C46=O |
COC(=O)c1ccc(NC(=O)c2c(C)nn(C)c2C)cc1 | 459540 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring1][P] | c17c(C)nn(C)c1C.c16ccc5cc1.C36=O.C47=O.CO3.N45 |
CCS(=O)(=O)N1CCc2cc(C(=O)NC3CC3)ccc21 | 254657 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][Ring1][#C] | N15CCc2cc7ccc21.CCS5(=O)=O.C47=O.C16CC1.N46 |
CN(C)C(=O)c1cncc(OC2CC2)c1S(N)(=O)=O | 1474923 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | c16cncc5c1S(N)(=O)=O.CN3C.C36=O.C14CC1.O45 |
CC(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C | 1777742 | [C][C][Branch1][C][C][C][N][C][Branch1][N][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCC(C)C1.CC(C)C4 |
CCOc1nc(C2CC2)nc(NCCc2ccccc2)c1N | 1245059 | [C][C][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][N] | c14nc8nc6c1N.c17ccccc1.C18CC1.C5C7.CC3.O34.N56 |
Cn1nc(C(=O)Nc2cccnc2)c2c1-c1ccccc1OC2 | 1622173 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2] | Cn1nc5c2c1-c1ccccc1OC2.c14cccnc1.C35=O.N34 |
CCc1noc(C)c1C(=O)Nc1cc2c(cc1C(C)=O)OCO2 | 1809595 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][O][C][O][Ring1][#Branch2] | c14cc2c(cc16)OCO2.c17noc(C)c15.C35=O.C6(C)=O.CC7.N34 |
CCc1n[nH]c2c1CN(C(=O)c1ccc(-c3ncc[nH]3)s1)CC2 | 430126 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][S][Ring1][#Branch2][C][C][Ring2][Ring1][C] | c16n[nH]c2c1CN4CC2.c15ccc7s1.c17ncc[nH]1.C45=O.CC6 |
O=C(OCC(=O)N1CCCCC1)c1ccccc1O | 69281 | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c15ccccc1O.N13CCCCC1.C4C3=O.O=C25.O24 |
Cc1cccc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)c1 | 343902 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | Cc1cccc4c1.C15CC(=O)N6C1.C6(C)(C)C.C35=O.N34 |
CCN(CC)C(=O)Cc1csc(-c2cccc(N)c2)n1 | 1251278 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][Ring1][N] | c17cccc(N)c1.c16csc7n1.C3(=O)C6.N345.CC4.C5C |
O=C(CCc1ccccc1)NCCC(O)c1cccs1 | 1145491 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc1.O=C2CC5.C3CC4O.c14cccs1.N23 |
CC1CCC(O)(CN2CCn3c(nn(C)c3=O)C2)CC1 | 1395724 | [C][C][C][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N14CCn2c(nn(C)c2=O)C1.CC1CCC5(O)CC1.C45 |
Cn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 | 283 | [C][N][N][=N][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cn1nnc4n1.c15ccccc1.c16ccccc1.C3(=O)C56.N34 |
CC1CN(CC(=O)c2c[nH]c3ccccc23)CC(C)O1 | 1787462 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | c15c[nH]c2ccccc12.CC1CN4CC(C)O1.C4C5=O |
Cc1ccc2nnc(C(=O)Nc3cccc(C#N)c3)n2n1 | 1099624 | [C][C][C][=C][C][=N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][Ring1][S][N][=Ring2][Ring1][Ring2] | Cc1ccc2nnc6n2n1.c15cccc(C#N)c1.C46=O.N45 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC1CCCCC1 | 818292 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ccc(S(C)(=O)=O)cc14.C15CCCCC1.C24=O.O23.C35 |
C=CCNC(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1 | 764129 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c18ccc6cc1.C17(C#N)CCCC1.C=CC5.C38=O.C47=O.N35.N46 |
O=C(Nc1cccc2cccnc12)c1csc(-c2ccsc2)n1 | 248815 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c14cccc2cccnc12.c15csc6n1.c16ccsc1.O=C35.N34 |
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(O)nc1 | 1784727 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] | c14cccc6c1.c15ccc(O)nc1.N16CCCC1=O.O=C35.N34 |
Cc1cccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)c1O | 1223490 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][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][=C][Ring2][Ring1][#Branch1][O] | Cc1cccc6c1O.c18ccc9cc1.N17CCCC1=O.C46=O.N45.C58.C79 |
N#Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cn1 | 1400989 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring2][Ring1][C] | N#Cc1ccc(S4(=O)=O)cn1.n15ccnc1.C3CC5.N34 |
CN(C(=O)c1ccco1)c1ccc2c(c1)nc1n2CCOC1 | 1789646 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c14ccc2c(c1)nc1n2CCOC1.c15ccco1.CN34.C35=O |
NS(=O)(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1 | 1901436 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc5cc1.c16cccc(F)c1F.C3(=O)C6.C45.N34 |
Cn1ccnc1Sc1ccc(NC(=O)c2ccccc2)cc1 | 746154 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc4cc1.Cn1ccnc16.c15ccccc1.C35=O.S67.N34 |
COc1cc(OC)cc(C(=O)N2CCCC2c2nc(C3CC3)no2)c1 | 1397164 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | c15cc6cc7c1.N14CCCC18.c18nc9no1.C47=O.C19CC1.CO5.O6C |
CCc1ccccc1NC(=O)NCCNC(=O)c1ccc(O)cc1 | 623730 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c19ccccc17.c18ccc(O)cc1.C23=O.C5C6.C48=O.CC9.N27.N35.N46 |
CCC(=O)NC1CCCc2ccc(C(O)COC)cc21 | 805436 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][O][C][O][C][C][=C][Ring1][O][Ring1][#C] | N3C1CCCc2ccc5cc21.CCC3=O.C5(O)C4.O4C |
CCn1nc(C)cc1C(=O)NCC(=O)NCC(C)O | 1644674 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | n17nc(C)cc16.C4C3=O.C5C(C)O.C26=O.CC7.N24.N35 |
CC(Oc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 29534 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)[nH]c2c1.c15ccccc1.CC4C3=O.O45.N36 |
COc1ccc(CCNC(=O)c2csc3c2CCCC3)cc1OC | 35526 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c18csc2c1CCCC2.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
Cc1ncc(CN2CCN(Cc3cccs3)C(CCO)C2)s1 | 512990 | [C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring2][C][C][O][C][Ring1][#C][S][Ring2][Ring1][Branch1] | N14CCN5C6C1.Cc1ncc7s1.c18cccs1.C6CO.C47.C58 |
CNC(=O)c1cnc2n1CCN(C(=O)Cc1ccccn1)C2 | 1494546 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C] | c15cnc2n1CCN4C2.c16ccccn1.C4(=O)C6.C35=O.CN3 |
CC(C)S(=O)(=O)N1CC(c2nc(-c3ccco3)no2)C1 | 1520721 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][=C] | CC(C)S4(=O)=O.c16nc5no1.N14CC6C1.c15ccco1 |
CCC(C)NC(=O)NC(CO)Cc1ccc(O)cc1 | 577514 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16ccc(O)cc1.C5(C6)CO.CCC4C.C23=O.N24.N35 |
CC(NC(=O)CCOc1ccccc1)c1nnc2ccccn12 | 733048 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.c15ccccc1.C3(=O)CC4.CC67.N36.O45 |
COCc1c(C(=O)Nc2cc(C)on2)sc2cccc(F)c12 | 734704 | [C][O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][Ring1][Ring1][#Branch1] | c17c6sc2cccc(F)c12.c15cc(C)on1.C36=O.CO4.C47.N35 |
CCn1cc(Cl)c(C(=O)N2CCN(c3ccccc3)CC2)n1 | 432618 | [C][C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Ring2] | n17cc(Cl)c6n1.N14CCN5CC1.c15ccccc1.C46=O.CC7 |
Cc1nc(-c2cccnc2)cc(N2CCOCC2)n1 | 48285 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc3cc4n1.c14cccnc1.N13CCOCC1 |
Cc1cc(C)c(C#N)c(NCc2ccc(OC3CCCC3)nc2)n1 | 1565925 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)c(C#N)c7n1.c18ccc4nc1.C15CCCC1.N67.C68.O45 |
COC(=O)c1cc(C#N)c(N2CCCC(c3ccn[nH]3)C2)nc1C | 910060 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][N][=C][Ring2][Ring1][Ring1][C] | c16cc(C#N)c5nc1C.N15CCCC7C1.c17ccn[nH]1.C46=O.CO4 |
CC(C)(C)OC(=O)N1CCNC(Cc2ccc(F)c(F)c2)C1 | 1475612 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][#C] | c17ccc(F)c(F)c1.N14CCNC6C1.CC5(C)C.C34=O.O35.C67 |
O=C(Nc1cccc(-c2nnco2)c1)C1CCN(C(=O)C2CC2)CC1 | 1626145 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | c15cccc8c1.C16CCN4CC1.c18nnco1.O=C36.C47=O.C17CC1.N35 |
COCCOC(=O)C1CC=CCC1c1nc2ccccc2s1 | 1060357 | [C][O][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.C16CC=CCC17.C4C5.C36=O.CO4.O35 |
CCCOc1ccc(CNC(=O)N2CCOCC2C)cc1OC | 613192 | [C][C][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][Ring1][P][O][C] | c16ccc9cc17.N14CCOCC1C.CCC5.C34=O.O56.C89.N38.O7C |
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