ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
21041 | CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c14c(N)n5c(=O)[nH]c1=O.c16ccccc1.CC3=O.N34C.C56 |
21042 | Nc1c(Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 | [N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c(Cl)c(=O)[nH]c(=O)n12.c13ccccc1.C23 |
21043 | CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1 | [C][N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1] | c13cc(=O)n4c(=O)n15.C14CCCCC1.C15CCCCC1.CN3 |
21044 | COC(=O)C#CC(=O)c1c(N)n(C)c(=O)n(C)c1=O | [C][O][C][=Branch1][C][=O][C][#C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O] | c13c(N)n(C)c(=O)n(C)c1=O.C2(=O)C#CC3=O.CO2 |
21045 | CC(=O)Nc1c(NC(C)=O)n(C)c(=O)n(C)c1=O | [C][C][=Branch1][C][=O][N][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=N][=O] | c15c4n(C)c(=O)n(C)c1=O.CC2=O.C3(C)=O.N25.N34 |
21046 | N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc5c(F)c1.N15CCN4CC1.c16ccc(F)cc1.C46=O |
21047 | Cn1c(=O)[nH]c(=O)c2nc(-c3ccccc3)c(-c3ccccc3)nc21 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch2] | Cn1c(=O)[nH]c(=O)c2nc4c5nc21.c14ccccc1.c15ccccc1 |
21048 | CN(c1ccccc1)S(=O)(=O)c1cccs1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S2(=O)(=O)c1cccs1.c13ccccc1.CN23 |
21050 | COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C17COc2ccccc2O1.c18ccc(C)c6c1.C48=O.C57=O.CO4.N56 |
21051 | COC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3 | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Branch1][C][C][C][Ring1][#Branch2] | n15cnc2sc3c(c2c1=O)CCC(C)C3.C4(=O)C5.CO4 |
21052 | O=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21 | [O][=S][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=N][Ring1][O] | O=S1(=O)c2ccccc2C2C1C1c3ccccc3S(=O)(=O)C21 |
21053 | COc1ccc(CCn2c(C)nc3ccccc3c2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring2][O][C] | n16c(C)nc2ccccc2c1=O.c14ccc7cc15.C7C6.CO4.O5C |
21054 | C=C(CS(=O)(=O)c1ccccc1)c1ccccc1 | [C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=C(CS(=O)(=O)c1ccccc1)c1ccccc1 |
21055 | C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccncc1 | [C][=C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c6nnc17.N13CCCCC1.c17ccncc1.C4C3=O.C=CC5.S46 |
21056 | COC(=O)c1c(OC(C)=O)c2ccccc2n1C(C)=O | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][Branch1][C][C][=O] | c16c5c2ccccc2n1C(C)=O.C36=O.C4(C)=O.CO3.O45 |
21057 | N#CC12Oc3ccccc3C1C1(C#N)Oc3ccccc3C21 | [N][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][Ring1][C][#N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][Ring1][O] | N#CC12Oc3ccccc3C1C1(C#N)Oc3ccccc3C21 |
21058 | Cc1onc(-c2ccccc2)c1C(=O)N1CCCC1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1onc5c14.c15ccccc1.N13CCCC1.C34=O |
21059 | Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(F)c1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1onc6c15.c14cccc(F)c1.c16ccccc1.C35=O.N34 |
21060 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1onc6c15.c14ccc(F)cc1.c16ccccc1.C35=O.N34 |
21062 | Cc1onc(-c2ccccc2)c1C(=O)NCc1ccco1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1onc7c15.c17ccccc1.c16ccco1.C35=O.N34.C46 |
21063 | CC(=O)Oc1c(Cl)c(=O)n(C)c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c14c(Cl)c(=O)n(C)c2ccccc12.CC3=O.O34 |
21064 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)c(F)c1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.Cc1onc6c15.c16ccccc1.C35=O.N34 |
21065 | Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccccc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1onc7c15.c17ccccc1.c16ccccc1.C35=O.C4C6.N34 |
21066 | Cc1onc(-c2ccccc2)c1C(=O)NCc1ccncc1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1onc7c15.c17ccccc1.c16ccncc1.C35=O.N34.C46 |
21067 | Cc1onc(-c2ccccc2)c1C(=O)NCCC(C)C | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1onc6c15.c16ccccc1.C4CC(C)C.C35=O.N34 |
21068 | COCC(C)NC(=O)c1c(-c2ccccc2)noc1C | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c16c7noc1C.c17ccccc1.C4C5C.C36=O.CO4.N35 |
21069 | C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O | [C][=C][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][#C][=O] | c15c4c2ccccc2n(C)c1=O.C=CC5.C3(C)=O.O34 |
21070 | CCC(CC)NC(=O)c1c(-c2ccccc2)noc1C | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c15c6noc1C.c16ccccc1.CCC4CC.C35=O.N34 |
21071 | COC(=O)C1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Ring2] | C16CCN5CC1.c17c8noc1C.c18ccccc1.C46=O.C57=O.CO4 |
21074 | CC(C)CNC(=O)C1CC(=O)N(c2ccccc2)C1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C15CC(=O)N6C1.c16ccccc1.CC(C)C4.C35=O.N34 |
21075 | O=C(Nc1nccs1)c1csc2c1CCCC2 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15csc2c1CCCC2.c14nccs1.O=C35.N34 |
21076 | O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | O=S2(=O)c1ccc(Cl)cc1.N12CCCCCC1 |
21077 | CCN1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccc(Cl)cc1 |
21078 | CCN1C(=O)C(O)(C(C)C(=O)c2ccccc2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(C(C)C3=O)c2ccccc21.c13ccccc1 |
21079 | C#CCN1C(=O)C(O)(C(C)C(=O)c2ccccc2)c2ccccc21 | [C][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | C#CCN1C(=O)C(O)(C(C)C3=O)c2ccccc21.c13ccccc1 |
21080 | O=S(=O)(Cc1ccccc1)N1CCN(c2ccccc2F)CC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N13CCN4CC1.c14ccccc1F.c15ccccc1.O=S3(=O)C5 |
21081 | COc1cccc(OC)c1C(=O)Nc1nc2ccccc2s1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.c14cccc5c17.C37=O.CO4.O5C.N36 |
21082 | CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Ring1][S] | C3(=O)C1=C(C)C6NC(=O)N1.c16ccc5cc1.CC4.O34.O5C |
21083 | CCOC(=O)C1=C(C)C(c2ccccc2Cl)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][Ring1][#C] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccccc1Cl.CC4.O34 |
21084 | CCOC(=O)C1=C(C)C(c2ccccc2F)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring1][#C] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccccc1F.CC4.O34 |
21085 | CCOC(=O)C1=C(C)C(c2ccc(F)cc2)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][#C] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccc(F)cc1.CC4.O34 |
21087 | CCOC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | C3(=O)C1=C(C)C7NC(=O)N1.c17ccc5cc16.CC4.O34.O5C.O6C |
21088 | CCOC(=O)C1=C(C)C(c2cc(OC)ccc2OC)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | C3(=O)C1=C(C)C7NC(=O)N1.c17cc5ccc16.CC4.O34.O5C.O6C |
21089 | COC(=O)C1=C(C)C(c2ccc(OC)cc2OC)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | C3(=O)C1=C(C)C6NC(=O)N1.c16ccc4cc15.CO3.O4C.O5C |
21090 | COC(=O)C1=C(C)C(c2ccc(OC)c(OC)c2)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | C3(=O)C1=C(C)C6NC(=O)N1.c16ccc4c5c1.CO3.O4C.O5C |
21091 | CCOC(=O)C1=C(C)C(c2ccc(O)cc2)NC(=O)N1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][#C][C] | C3(=O)C1=C(C)C5NC(=O)N1C.c15ccc(O)cc1.CC4.O34 |
21092 | COC(=O)C1=C(C)C(c2ccccc2OC)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][=Branch1][C][=O][N][Ring1][S] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccccc14.CO3.O4C |
21093 | CCOC(=O)C1=C(C)C(c2ccccc2OC)NC(=O)N1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][=Branch1][C][=O][N][Ring1][S] | C3(=O)C1=C(C)C6NC(=O)N1.c16ccccc15.CC4.O34.O5C |
21094 | COC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Ring1][S] | C3(=O)C1=C(C)C5NC(=O)N1.c15ccc4cc1.CO3.O4C |
21095 | CCSc1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring1][P] | c17ccc4cc1.c18nnc6s1.C3(=O)C7.CC5.S58.N36.O4C |
21096 | COC(=O)C1=C(C)C(c2ccc(F)cc2)NC(=O)N1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][#C] | C3(=O)C1=C(C)C4NC(=O)N1.c14ccc(F)cc1.CO3 |
21097 | CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccco1 |
21098 | CCC1(C)Nc2ccccc2-c2nnc(SC)nc2O1 | [C][C][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][O][Ring2][Ring1][C] | C13(C)Nc2ccccc2-c2nnc4nc2O1.CC3.S4C |
21101 | Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)c1ccccc1 | [N][C][=N][O][N][=C][Ring1][Branch1][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nnc6c13.Nc1nonc15.c16ccccc1.c14ccccc1.C34=O |
21105 | COc1ccc(CCNC(=O)c2nonc2N)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][Ring1][P] | c14ccc7cc1.c16nonc1N.C7C5.C36=O.CO4.N35 |
21110 | CC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ccccc2s1.c17ccc8cc1.CC4=O.C58=O.N47.N56 |
21111 | Nc1nonc1-c1noc(-c2cccc(Cl)c2)n1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring1][N] | c14cccc(Cl)c1.Nc1nonc13.c13noc4n1 |
21112 | COc1cccc(-c2nc(-c3nonc3N)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][O][Ring1][O][=C][Ring1][P] | c14cccc6c1.c16nc5no1.c15nonc1N.CO4 |
21113 | NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | NS(=O)(=O)c1ccc5cc1.N14CCOCC1.C34=O.N35 |
21114 | COc1ccc(C(=O)c2ccccc2)c(OCC(=O)N(C)C)c1 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc7c6c1.c18ccccc1.C4C3=O.C78=O.N3(C)C.CO5.O46 |
21115 | O=C(c1ccccc1O)N1CCN(c2ccccc2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ccccc1O.N13CCN4CC1.c14ccccc1.O=C35 |
21116 | COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc(S(N)(=O)=O)cc1.c14ccc6cc1.C6C3=O.CO4.N35 |
21118 | CCNc1nc(N2CCCCC2)nc(-n2nnc(C(C)=O)c2C)n1 | [C][C][N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][S][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch1] | c14nc5nc7n1.n17nnc6c1C.N15CCCCC1.C6(C)=O.CC3.N34 |
21119 | COc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][C] | c14oc(C)cc(=O)c16.c13ccc5cc1.C6(C)=O.CO3.N45 |
21120 | CC(=O)Nc1nnc(Cc2nc3ccccc3n2C(C)=O)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][=O][S][Ring2][Ring1][C] | c17nc2ccccc2n1C(C)=O.c15nnc6s1.CC4=O.N45.C67 |
21121 | COc1ccc(C(O)Cc2ccccn2)cc1OC | [C][O][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][O][C] | c13ccc6cc14.c15ccccn1.C6(O)C5.CO3.O4C |
21122 | COC(=O)c1ccc(-c2nc3nnc(C)n3[nH]2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | c16nc2nnc(C)n2[nH]1.c15ccc6cc1.C45=O.CO4 |
21123 | Nc1nonc1OCCn1nnc(-c2ccccc2)n1 | [N][C][=N][O][N][=C][Ring1][Branch1][O][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | Nc1nonc14.n15nnc6n1.c16ccccc1.C3C5.O34 |
21126 | Cc1c(NS(C)(=O)=O)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C] | Cc1c4c(=O)n5n1C.c15ccccc1.S3(C)(=O)=O.N34 |
21128 | CC1CCCC(C)N1S(=O)(=O)c1ccc(Cl)cc1 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(Cl)cc1.CC1CCCC(C)N12 |
21129 | N#CC1C(=O)N=C(c2ccc(Br)cc2)C=C1C(F)F | [N][#C][C][C][=Branch1][C][=O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][Branch1][C][F][F] | N#CC1C(=O)N=C(c2ccc(Br)cc2)C=C1C(F)F |
21130 | O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc(Cl)cc1.C5C(F)(F)F.O=C23.N24.C46.N35 |
21131 | COc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccccc2)n1 | [C][O][C][=N][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c13ncc5c6n1.c15nnnn14.c14ccccc1.c16ccccc1.CO3 |
21132 | Nc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(F)cc2)n1 | [N][C][=N][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Nc1ncc4c5n1.c15ccc(F)cc1.c14nnnn13.c13ccccc1 |
21134 | Fc1cc(F)cc(-c2oncc2-c2nnnn2-c2ccccc2)c1 | [F][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch1][C][O][N][=C][C][=Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Fc1cc4cc(F)c1.c14oncc15.c15nnnn13.c13ccccc1 |
21136 | c1ccc(-n2nnnc2-c2cn[nH]c2-c2cccs2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c1ccc3cc1.n13nnnc15.c15cn[nH]c14.c14cccs1 |
21137 | COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C] | c14ccc5nc1C.c15ccc(Cl)cc1.C34=O.CO3 |
21138 | COC1(OC)C(C#N)C(c2ccc(N)cc2)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Ring1][#C][Branch1][Ring1][O][C][O][C] | C134C(C#N)C7C156.c17ccc(N)cc1.CO3.O4C.O5C.O6C |
21139 | COC1(OC)C(C(C)C)C(C#N)(C#N)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][=N][Branch1][Ring1][O][C][O][C] | C123C6C(C#N)(C#N)C145.C6(C)C.CO2.O3C.O4C.O5C |
21141 | COC1(OC)C(C)(C)OC2c3ccccc3C(=O)CC2C1(C#N)C#N | [C][O][C][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][O][C][Ring2][Ring1][Ring1][Branch1][Ring1][C][#N][C][#N] | C145C(C)(C)OC2c3ccccc3C(=O)CC2C1(C#N)C#N.CO4.O5C |
21143 | COc1ccc(C2CC=CC(OC)C2(C#N)C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][=C][C][Branch1][Ring1][O][C][C][Ring1][Branch2][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][C] | C15CC=CC3C1(C#N)C#N.c14ccc5cc1.CO4.O3C |
21144 | O=c1c2ccccc2nc(-c2ccco2)n1-c1ccncc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=c1c2ccccc2nc4n13.c13ccncc1.c14ccco1 |
21145 | COC1(OC)C(C#N)C(c2ccco2)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][Ring1][C][#N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][Branch1][Ring1][O][C][O][C] | C134C(C#N)C7C156.c17ccco1.CO3.O4C.O5C.O6C |
21146 | COC1(OC)C(c2cccs2)C(C#N)(C#N)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][#C][Branch1][Ring1][O][C][O][C] | C134C7C(C#N)(C#N)C156.c17cccs1.CO3.O4C.O5C.O6C |
21147 | COC1(OC)C(c2ccco2)C(C#N)(C#N)C1(OC)OC | [C][O][C][Branch1][Ring1][O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][#C][Branch1][Ring1][O][C][O][C] | C134C7C(C#N)(C#N)C156.c17ccco1.CO3.O4C.O5C.O6C |
21148 | COC(=O)C(OC)(OC)C1OC(=O)C(OC)(OC)C1O | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Ring1][#Branch2][O] | C17OC(=O)C56C1O.C2(=O)C347.CO2.O3C.O4C.O5C.O6C |
21149 | COC1C=CC(C)C(C)(c2ccccc2)C1(C#N)C#N | [C][O][C][C][=C][C][Branch1][C][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][Branch1][Ring1][C][#N][C][#N] | C13C=CC(C)C4(C)C1(C#N)C#N.c14ccccc1.CO3 |
21150 | C=CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O | [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring1][=C][=O] | n14c(=O)c2c(nc3n2CCS3)n(C)c1=O.C=CC4 |
21151 | C=CCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][Ring2][S][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C=CC4.S35.C3C |
21152 | C=CCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3C(N)=O.C=CC4.S35 |
21153 | C=CCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.C=CC4.S36.C35 |
21154 | C=CCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][#Branch2][S][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n16c7nc2c1c(=O)[nH]c(=O)n2C.C5C3=O.C=CC6.S57.O34.C4C |
21157 | Cn1c(=O)c2c(=O)c(Cl)c(N)[nH]c2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][N][NH1][C][=Ring1][=Branch2][N][Branch1][C][C][C][Ring1][#C][=O] | Cn1c(=O)c2c(=O)c(Cl)c(N)[nH]c2n(C)c1=O |
21158 | Cn1c(Sc2ncnc3c2nnn3C)cc(=O)n(C)c1=O | [C][N][C][Branch1][S][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c4cc(=O)n(C)c1=O.c15ncnc2c1nnn2C.S45 |
21159 | CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21 |
21160 | Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1 | [C][C][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N][C][=Ring2][Ring1][C] | c16cc4ncn1.Cc1cnn6c1.c15ccccc1.O45 |
21161 | CCOC(=O)NS(=O)(=O)c1ccc(OCC)cc1 | [C][C][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | S7(=O)(=O)c1ccc6cc1.C23=O.CC4.O24.N37.O56.C5C |
21162 | CC1(C)Cc2c(sc3nc(Nc4ccccc4)n(N)c(=O)c23)CO1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=C][S][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][N][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#C][C][O][Ring2][Ring1][#Branch1] | CC1(C)Cc2c(sc3nc5n(N)c(=O)c23)CO1.c16ccccc1.N56 |
21163 | O=c1c2c3c(sc2n2nnnc2n1-c1ccccc1)CCCC3 | [O][=C][C][C][=C][Branch2][Ring1][#Branch1][S][C][=Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring2] | O=c1c2c3c(sc2n2nnnc2n14)CCCC3.c14ccccc1 |
21164 | CC1(C)Cc2c(c(-c3ccc(Cl)cc3)[nH]c(=O)c2C#N)CO1 | [C][C][Branch1][C][C][C][C][C][=Branch2][Ring1][=Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=C][C][#N][C][O][Ring2][Ring1][Branch1] | CC1(C)Cc2c(c4[nH]c(=O)c2C#N)CO1.c14ccc(Cl)cc1 |
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