SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)N(C)C(=O)Cn1c(=O)n(C)c2ccccc21 | 1191799 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)n(C)c2ccccc21.C3(=O)C5.CC4C.N34C |
CCN(CC)c1ncnc(Nc2cc(OC)ccc2OC)c1N | 538582 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring1][P][N] | c17ncnc8c1N.c19cc3ccc14.N567.CC5.C6C.N89.O3C.O4C |
Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1 | 1767000 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1] | Cc1cccc(C)c15.c16ccsc1.C3(=O)C4.C2(=O)C6.N35.O24 |
O=C(NCCC1=CCCC1)c1scnc1C1CC1 | 1357600 | [O][=C][Branch1][O][N][C][C][C][=C][C][C][C][Ring1][Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | C3CC1=CCCC1.c14scnc15.O=C24.C15CC1.N23 |
COc1ccc(C(O)CNC(=O)c2cccs2)cc1Cl | 714799 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][Cl] | c14ccc7cc1Cl.c16cccs1.C7(O)C5.C36=O.CO4.N35 |
Cn1c(C2CCCN2C(=O)c2ccco2)nc2ccccc21 | 1686987 | [C][N][C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c5nc2ccccc21.C15CCCN13.c14ccco1.C34=O |
CCOc1cccc(CNC(=O)COc2cccc3c2CCC3=O)c1 | 1566366 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][=Branch1] | c18cccc2c1CCC2=O.c17cccc%10c1.C4(=O)C6.CC5.O57.C9%10.N49.O68 |
O=C(Nc1ccccc1Cn1cncn1)c1ccc2ccccc2c1 | 766470 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c14ccccc17.n16cncn1.O=C35.N34.C67 |
C=CCCCN(C)C(=O)c1nc(CC)n(-c2ccccc2Cl)n1 | 1119705 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][Ring1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=C] | c15nc6n7n1.c17ccccc1Cl.C=CCCC4.N34C.C35=O.C6C |
CCC(=O)NCC(=O)Nc1ccc(Oc2ccccc2C#N)cc1 | 854378 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][#C] | c16ccccc1C#N.c18ccc5cc1.CCC3=O.C7C4=O.N37.N48.O56 |
Cc1cc(OCC(=O)Nc2cc(-n3cncn3)ncn2)ccc1Cl | 1488645 | [C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][=C][C][=C][Ring2][Ring1][=Branch1][Cl] | Cc1cc6ccc1Cl.c17cc8ncn1.n18cncn1.C5C4=O.O56.N47 |
Cc1cc(C2CCCN2C(=O)c2cc(-c3ccc(F)cc3)on2)on1 | 450492 | [C][C][C][=C][Branch2][Ring1][S][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][N][=Ring1][N][O][N][=Ring2][Ring1][Branch2] | c17ccc(F)cc1.Cc1cc6on1.C16CCCN14.c15cc7on1.C45=O |
CCn1cnc2cc(NC(=O)COc3ccc(C)cc3)ccc21 | 102153 | [C][C][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18cnc2cc7ccc21.c16ccc(C)cc1.C4(=O)C5.CC8.N47.O56 |
Cc1noc(C)c1C(=O)NCc1ccc(CS(N)(=O)=O)cc1 | 1477467 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O] | Cc1noc(C)c14.c15ccc6cc1.C6S(N)(=O)=O.C24=O.N23.C35 |
O=C(c1cnccn1)N1CCC(Oc2ccccn2)C2OCCC21 | 1514104 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][C][C][C][Ring1][Branch1][Ring1][S] | N13CCC5C2OCCC21.c16cnccn1.c14ccccn1.O=C36.O45 |
O=C(NCC1CC1)C1CC2CN(Cc3ccc(Cl)cc3)CC1O2 | 1517821 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][O][Ring1][=C] | C17CC2CN6CC1O2.c19ccc(Cl)cc1.O=C47.C18CC1.N45.C58.C69 |
COC(=O)c1nc(C)sc1-c1ccc(OC)cc1OC | 1260486 | [C][O][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc3cc14.c15nc(C)sc16.C25=O.CO2.O3C.O4C |
Cc1ccc(Br)cc1NC(=O)CCNC(=O)CC(C)C | 889477 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | Cc1ccc(Br)cc15.C3(=O)CC(C)C.C2(=O)CC4.N25.N34 |
CCCCOc1cccc2c1C(c1cccnc1)NCC2 | 1527546 | [C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Ring1][N] | c14cccc2c1C(c1cccnc1)NCC2.CCCC3.O34 |
CC(NS(=O)(=O)c1cccs1)C(=O)Nc1ccn(C)n1 | 656462 | [C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | S4(=O)(=O)c1cccs1.c15ccn(C)n1.CC3C2=O.N34.N25 |
COc1cc(S(=O)(=O)N2CCCC(C)C2)c(OC)cc1C | 291266 | [C][O][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][C] | c13cc(S5(=O)=O)c4cc1C.N15CCCC(C)C1.CO3.O4C |
CN(C)C(=O)CCNC(=O)Nc1cccc(C#N)c1 | 625956 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c16cccc(C#N)c1.C2(=O)CC5.CN2C.C34=O.N35.N46 |
CC(=O)OC(C(=O)NCCc1ccccc1)c1ccccc1 | 116743 | [C][C][=Branch1][C][=O][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16ccccc1.C46C3=O.CC2=O.C5C7.O24.N35 |
C#CCNC(=O)c1ccccc1SCC(=O)N1CCCC1 | 613548 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c16ccccc17.N13CCCC1.C5C3=O.C#CC4.C26=O.N24.S57 |
Cc1nc2ccc(NC(=O)CCOc3ccccc3)cc2s1 | 148215 | [C][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nc2ccc7cc2s1.c16ccccc1.C4(=O)CC5.N47.O56 |
CCS(=O)(=O)c1ccc(C(=O)NCCC(=O)OC)cc1 | 695869 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc5cc1.C4CC2=O.C35=O.N34.O2C |
CC1COC(CO)CN1C(=O)C1CC1c1c(F)cccc1Cl | 1467179 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | CC1COC4CN12.c15c(F)cccc1Cl.C13CC15.C23=O.C4O |
COC(=O)c1ccc(Cn2c(S(C)(=O)=O)nc3ccccc32)o1 | 345796 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][O][Ring2][Ring1][Ring1] | n16c(S(C)(=O)=O)nc2ccccc21.c15ccc7o1.C45=O.CO4.C67 |
CC1CCCC(C)N1C(=O)CSc1ccccn1 | 442697 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC1CCCC(C)N12.c14ccccn1.C2(=O)C3.S34 |
COc1ccc(C(C)(C)C)cc1C(O)CCC(N)=O | 705924 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][C][C][Branch1][C][N][=O] | c12ccc3cc14.C4(O)CCC(N)=O.C3(C)(C)C.CO2 |
O=C(CCNC(=O)c1ccc(F)cc1Cl)Oc1cccc(F)c1 | 565992 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(F)cc1Cl.c14cccc(F)c1.O=C2CC5.C36=O.N35.O24 |
CCC(=O)N1CCc2cc(CNC(=O)c3ccccc3OC)ccc21 | 864908 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc9ccc21.c18ccccc16.CCC4=O.C58=O.C79.N57.O6C |
CCOc1c(Cl)cccc1NCC(=O)NCc1ccco1 | 1853429 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14c7cccc1Cl.c18ccco1.C5C2=O.CC3.O34.N57.N26.C68 |
Cc1noc(C2CCCN2C(=O)c2c[nH]c3ccccc23)n1 | 1915818 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c15c[nH]c2ccccc12.Cc1noc6n1.C16CCCN14.C45=O |
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccco1 | 482487 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC(C)C4C3=O.c16ccco1.c17ccco1.C26=O.N24.N35.C57 |
CCCNC(=O)CCNC(=O)Nc1cccc(Cl)c1Cl | 656713 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c17cccc(Cl)c1Cl.C2(=O)CC6.CCC5.C34=O.N25.N36.N47 |
COCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OC(C)C2 | 145353 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][O][=O][O][C][Branch1][C][C][C][Ring1][=C] | c17cn2c3c(ccc(Cl)c3c1=O)OC(C)C2.C5C6.C47=O.CO5.N46 |
OCc1ccc(OCCn2cccn2)c(Br)c1 | 848567 | [O][C][C][=C][C][=C][Branch1][O][O][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Br][=C][Ring1][#C] | c16ccc4c(Br)c1.n15cccn1.C3C5.OC6.O34 |
CCCS(=O)(=O)N1CCCCC1C(=O)N(C)Cc1cccnc1 | 735044 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N14CCCCC15.CCCS4(=O)=O.c16cccnc1.C25=O.N23C.C36 |
CCc1cnc(CN(C)Cc2ccc(F)cc2F)s1 | 1277050 | [C][C][C][=C][N][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][S][Ring1][P] | c17ccc(F)cc1F.c15cnc6s1.N34C.CC5.C36.C47 |
Cc1nc(CNC(=O)Nc2ccc3[nH]ccc3c2)c(C)s1 | 1388503 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c17ccc2[nH]ccc2c1.Cc1nc8c(C)s1.C45=O.C68.N46.N57 |
Cc1csc(CCCNC(=O)c2c(C)c(C)nn(C)c2=O)n1 | 1709626 | [C][C][=C][S][C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][Branch1] | c15c(C)c(C)nn(C)c1=O.Cc1csc6n1.C6CC4.C35=O.N34 |
CCOC(=O)c1ccccc1N(C)C(=O)c1sc2nccn2c1C | 1467748 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C] | c17sc2nccn2c1C.c18ccccc16.C38=O.N46C.C47=O.CC5.O35 |
Cc1nc2c(O)cccc2c(=O)n1-c1ccccc1 | 512044 | [C][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2c(O)cccc2c(=O)n13.c13ccccc1 |
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)OCC(=O)N3)s1 | 1935485 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c15ccc2c(c1)OCC(=O)N2.Cc1nc(C)c6s1.C46=O.N45 |
COC(C)(C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1 | 1786006 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N] | C16CCC(=O)N7C1.C4(C)(C)C5.C17CCCC1.C36=O.CO4.N35 |
CC(=O)c1sc(NC(=O)c2ccc(F)cc2F)nc1C | 250740 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=Ring1][S][C] | c16ccc(F)cc1F.c15sc4nc1C.CC5=O.C36=O.N34 |
O=C(NCCNS(=O)(=O)c1cccc(F)c1)c1ccco1 | 371995 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | S5(=O)(=O)c1cccc(F)c1.c16ccco1.O=C26.C3C4.N23.N45 |
CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1 | 38780 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18cccnc1.CCCC3=O.C47=O.N36.N45.C58 |
O=C(Cc1ccccc1)Nc1cc(-n2cnnn2)ccc1Cl | 1828558 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][Cl] | c14cc6ccc1Cl.c15ccccc1.n16cnnn1.O=C3C5.N34 |
N#Cc1ccc(NCc2nc(CC(=O)NC3CCCC3)no2)cc1 | 1040134 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc6cc1.c18nc9no1.C17CCCC1.C9C4=O.N56.C58.N47 |
CC(=O)NC(C)C(=O)Oc1ccc(-c2ccccc2)cc1 | 1039197 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc7cc1.c17ccccc1.C6(C)C3=O.CC4=O.N46.O35 |
CC(=O)c1ccc(NC(=O)C2CC(=O)N(C(C)C)C2)cc1C | 1731967 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c16ccc4cc1C.C15CC(=O)N7C1.CC6=O.C35=O.C7(C)C.N34 |
CCN(Cc1noc(C2CCC2)n1)C(=O)Nc1ccc(F)cc1 | 1506592 | [C][C][N][Branch1][P][C][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c18noc9n1.C19CCC1.N356.C34=O.CC5.C68.N47 |
COCC(O)CN(C)C(=O)C1CC1c1ccc(C(C)C)cc1 | 1729170 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c17ccc6cc1.C3C(O)C4.C15CC17.N24C.C25=O.C6(C)C.CO3 |
Cc1cc(N2CC(O)C(OC(C)C)C2)n2nc(C)cc2n1 | 1032806 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Ring1][#Branch2][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring2] | Cc1cc5n2nc(C)cc2n1.N15CC4C(O)C1.C3(C)C.O34 |
O=C(CCCNC(=O)c1ccc(F)cc1)NCc1cscn1 | 1664329 | [O][=C][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][S][C][=N][Ring1][Branch1] | c16ccc(F)cc1.O=C2CCC4.c17cscn1.C36=O.N34.N25.C57 |
COc1ccc(Cl)cc1N(C)C(=O)CCc1c(C)nn(C)c1C | 1703740 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c13ccc(Cl)cc14.c15c(C)nn(C)c1C.C2(=O)CC5.N24C.CO3 |
COCCNC(=O)NCC#CCOc1ccc2c(c1)OCO2 | 1399608 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C9C#CC6.C5C8.C34=O.CO5.N38.N49.O67 |
O=C(NC(c1ccccc1)c1cccs1)c1ccco1 | 186838 | [O][=C][Branch2][Ring1][Ring2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1.c15cccs1.c14ccco1.O=C24.C356.N23 |
CC(C)(CNC(=O)NCc1cccc(C(N)=O)c1)c1ccncc1 | 1442211 | [C][C][Branch1][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18cccc6c1.c17ccncc1.CC7(C)C4.C23=O.C6(N)=O.N24.N35.C58 |
CCOCc1cccc(CNC(=O)N2CCOCC2C2CC2)c1 | 1481422 | [C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c18cccc9c1.N14CCOCC1%10.C34=O.C1%10CC1.CC5.O56.C68.C79.N37 |
COC(=O)c1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1 | 135392 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2] | S3(=O)(=O)c1csc5c1.c16ccccc14.C26=O.C5(N)=O.CO2.N34 |
CCN(C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2CC)C1CCCCC1 | 410994 | [C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c16cnc2c(c1)c(=O)[nH]c(=O)n27.C15CCCCC1.N345.C36=O.CC4.C7C |
CCOCCC(=O)C(C#N)c1ccc(C)c(OC)c1 | 489044 | [C][C][O][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | C3CC(=O)C5C#N.c15ccc(C)c4c1.CC2.O23.O4C |
O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]cnc2c1 | 134188 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2[nH]cnc2c1.c14ccc(F)c(F)c1.O=C35.N34 |
COc1ccc(C)nc1NC(=O)c1cnn(-c2ccccc2)c1 | 1214535 | [C][O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c14ccc(C)nc15.c16cnn7c1.c17ccccc1.C36=O.CO4.N35 |
C=CCCC(=O)Nc1ccc(Br)cn1 | 504473 | [C][=C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(Br)cn1.C=CCCC2=O.N23 |
O=C(Cc1csc(N2CCCC2=O)n1)NCCc1ccc(O)cc1 | 866774 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c16ccc(O)cc1.c15csc7n1.N17CCCC1=O.O=C3C5.C4C6.N34 |
COC(=O)C(NC(=O)c1nc(-c2ccco2)sc1C)C(C)C | 1806934 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][C][Branch1][C][C][C] | C3(=O)C5C(C)C.c16nc7sc1C.c17ccco1.C46=O.CO3.N45 |
Cc1cc(C(=O)NC2CCS(=O)(=O)c3ccccc32)no1 | 969962 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=N][O][Ring2][Ring1][Ring2] | N4C1CCS(=O)(=O)c2ccccc21.Cc1cc5no1.C45=O |
COCc1ccc(CNC(=O)COc2ccc3ncccc3c2)cc1 | 1328370 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17ccc2ncccc2c1.c19ccc%10cc1.C4(=O)C6.CO5.C59.C8%10.N48.O67 |
CCn1c(C)cc(C(=O)Nc2ccc(C)c(F)c2)c1C | 236225 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P][C] | n16c(C)cc5c1C.c14ccc(C)c(F)c1.C35=O.CC6.N34 |
CCOC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(N)o1 | 68568 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][O][Ring1][S] | C6(O)(C3=O)C(F)(F)F.c15cc6c(N)o1.C25=O.CC4.O24.O3C |
CC(=O)Nc1cccc(CNC(=O)c2ccc(C)nc2)c1 | 428556 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring1][P] | c16cccc8c1.c17ccc(C)nc1.CC3=O.C47=O.N36.C58.N45 |
CC(=O)c1sc(N(C)C)nc1-c1ccc2c(c1)OCO2 | 1161755 | [C][C][=Branch1][C][=O][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14sc3nc15.CC4=O.N3(C)C |
NC(=O)Nc1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1 | 296083 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c17ccc9cc1.c19nccs1.NC4=O.C58=O.N46.N57 |
CN(Cc1ccc(O)cc1)C(=O)COc1ccccc1C(F)(F)F | 1233390 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(O)cc1.c14ccccc17.C2(=O)C3.C7(F)(F)F.CN25.C56.O34 |
COC(=O)C(NCc1ccc(C)s1)C1CCCC1 | 1900033 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c15ccc(C)s1.C2(=O)C36.C16CCCC1.CO2.N34.C45 |
O=C(NCCCn1cccn1)c1ccc(N2CCOCC2)nc1 | 409567 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c16ccc5nc1.N15CCOCC1.n17cccn1.C4CC7.O=C36.N34 |
CC(C)c1nc(C(=O)OCCc2cnn(C)c2)cs1 | 1456432 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][S][Ring1][S] | c16nc5cs1.c17cnn(C)c1.CC6C.C35=O.C4C7.O34 |
CC(C)(C)NC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1 | 1398841 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][C][Ring1][#C] | C15CSc2nc6cc(=O)n2C1.CC4(C)C.C6(C)(C)C.C35=O.N34 |
CC(NC(=O)CCc1cccc(F)c1)C1CCCO1 | 1819762 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1] | c15cccc(F)c1.C2(=O)CC5.C14CCCO1.CC34.N23 |
CCc1cc(N(C)CCCCN2CCOCC2)n2nccc2n1 | 1038262 | [C][C][C][C][=C][Branch1][P][N][Branch1][C][C][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | c16cc5n2nccc2n1.N14CCOCC1.C3CCC4.N35C.CC6 |
CC1(C)C(=O)NCCN1Cc1cc(Cl)cc(Cl)c1 | 1440407 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | CC1(C)C(=O)NCCN12.c13cc(Cl)cc(Cl)c1.C23 |
CC(C)(CNC(=O)NC(c1cccs1)C(C)(C)C)C(N)=O | 1233546 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O] | CC(C)(C4)C(N)=O.C56C(C)(C)C.c16cccs1.C23=O.N24.N35 |
CCn1nc(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 | 545488 | [C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16nc5c(=O)c2ccccc21.c14cccc(C)c1C.C35=O.CC6.N34 |
CCC(C)NC(=O)c1ccc(OCC(F)F)nc1 | 1377954 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c16ccc4nc1.CCC5C.C3C(F)F.C26=O.N25.O34 |
O=C(c1ccncc1)N1CCN(C(=O)C2CC=CC2)CC1 | 1463333 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16ccncc1.C15CC=CC1.O=C36.C45=O |
O=C(Nc1cnn(C2CCOCC2)c1)c1ccccc1 | 1499973 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnn6c1.C16CCOCC1.c15ccccc1.O=C35.N34 |
O=C(Nc1cncnc1N1CCCC1)c1coc2ccccc12 | 1549631 | [O][=C][Branch1][P][N][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16coc2ccccc12.c15cncnc14.N14CCCC1.O=C36.N35 |
CCOc1ccc(NC(=O)NCCCN2CCOCC2)cc1C | 858920 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | c16ccc9cc1C.N18CCOCC1.C7CC8.C34=O.CC5.O56.N39.N47 |
CC1CCCC(CNC(=O)CNC(=O)c2cccs2)C1 | 760076 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1] | CC1CCCC8C1.c17cccs1.C3(=O)C6.C47=O.C58.N35.N46 |
COc1ccnc(NC(=O)c2ccccc2-c2ccccc2C#N)c1 | 1372260 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][#Branch1] | c17ccccc1C#N.c14ccnc5c1.c16ccccc17.C36=O.CO4.N35 |
NC(=O)c1ccccc1-c1cc(NC2CCCC2)nc2[nH]ccc12 | 1871433 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][NH1][C][=C][C][Ring1][#C][=Ring1][Branch1] | c16cc3nc2[nH]ccc12.c15ccccc16.C14CCCC1.NC5=O.N34 |
CCC(=O)Nc1ccc(NC(=O)C(CC)n2cccc2)cc1Cl | 756350 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][P][Cl] | c15ccc6cc1Cl.C4(=O)C7CC.n17cccc1.CCC3=O.N35.N46 |
COc1ccc(CCCNc2ccc(C(N)=O)cc2)c(Cl)c1O | 1114351 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][O] | c13ccc7c(Cl)c1O.c15ccc6cc1.C7CC4.C6(N)=O.CO3.N45 |
COCC(C)C(=O)N1CCc2c(Br)ccc(F)c2C1 | 1547639 | [C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][Br][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][N] | N13CCc2c(Br)ccc(F)c2C1.C4C(C)C3=O.CO4 |
CCN1CCOC(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C1 | 1318020 | [C][C][N][C][C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][Ring2][Ring1][Ring2] | c15ccc(C)c(S(C)(=O)=O)c1.N14CCOC6C1.C36=O.CC4.N35 |
COCCCNC(=O)NCc1cn2cc(Cl)ccc2n1 | 633809 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c18cn2cc(Cl)ccc2n1.C5CC6.C34=O.CO5.N36.N47.C78 |
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