ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
32850 | CCOC(=O)Cc1nn(CCc2ccccn2)c(=O)c2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c16nn5c(=O)c2ccccc12.c17ccccn1.C3(=O)C6.C5C7.CC4.O34 |
32851 | Cc1noc(C)c1-n1nc2ccc3nonc3c2n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][N] | n14nc2ccc3nonc3c2n1.Cc1noc(C)c14 |
32853 | Cn1c2ccccc2c2nn3c(nc4ccccc43)nc21 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][=N][Ring2][Ring1][Ring2] | Cn1c2ccccc2c2nn3c(nc4ccccc43)nc21 |
32854 | CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c15ccccc1.c16ccccc1.N34.C45 |
32855 | O=c1[nH]nc(Cc2nc3ccccc3[nH]2)c2ccccc12 | [O][=C][NH1][N][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=c1[nH]nc4c2ccccc12.c15nc2ccccc2[nH]1.C45 |
32856 | CC(=O)Nc1ccc(NCC(O)COc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc8cc1.c15ccccc1.C6C(O)C4.CC3=O.N37.N68.O45 |
32857 | COC(=O)c1nc2ccccn2c1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccccn2c15.c15ccccc1.C34=O.CO3 |
32858 | CC(=O)N1c2ccccc2C(N(C(C)=O)c2ccccc2)CC1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][P][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C] | N13c2ccccc2C(N45)CC1C.c15ccccc1.CC3=O.C4(C)=O |
32859 | COC(=O)Nc1ccc2c(c1)N(C(N)=O)c1ccccc1CC2 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c16ccc2c(c1)N5c1ccccc1CC2.C34=O.C5(N)=O.CO3.N46 |
32860 | COc1ccc(-c2nc3c(n2O)CCCC3=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][C][Ring1][Branch2][=O][C][=C][Ring1][P][O][C] | c16nc2c(n1O)CCCC2=O.c14ccc6cc15.CO4.O5C |
32861 | Cc1ccc(NC(=O)CC(C)C2CCCO2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.C3(=O)CC5C.C15CCCO1.N34 |
32863 | NC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=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][C][=C][Ring2][Ring1][=Branch1] | c15ccc4cc1.c16ccccc1.c17ccccc1.C3(=O)C67.NC5=O.N34 |
32865 | NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S] | c15cccc4c1.c16ccccc1Cl.NC5=O.C36=O.N34 |
32867 | COc1ccc(C(=O)Nc2cccc(C(N)=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c15cccc7c1.C36=O.C7(N)=O.CO4.N35 |
32871 | COc1ccc(-c2nc3c(n2O)CCc2nonc2-3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][Branch1][N][Ring1][Branch1][O][C][C][C][=N][O][N][=C][Ring1][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c16nc2c(n1O)CCc1nonc1-2.c14ccc6cc15.CO4.O5C |
32872 | CC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 | [C][C][=Branch1][C][=O][N][N][C][=N][C][=C][Branch1][Branch1][C][Ring1][=Branch1][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | CC(=O)Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 |
32873 | c1ccc(OCc2nnc(COc3ccccc3)nn2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c18nnc9nn1.c1ccc6cc1.c17ccccc1.O46.C48.C59.O57 |
32874 | Cc1cc(-c2ccccc2)nn1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C] | c13nc2c(c(=O)[nH]c(=O)n2C)n1C.Cc1cc4nn13.c14ccccc1 |
32875 | CC(=O)C1CCCCC1NC(=O)Cc1ccccc1 | [C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCC13.c15ccccc1.C2(=O)C5.CC4=O.N23 |
32876 | Cc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][C][N][C][Ring1][#Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][#Branch1] | N14CCCCn2c1nc1c2c(=O)[nH]c(=O)n1C.Cc1ccc4cc1 |
32877 | CCOc1ccc(CCNC(=O)C(O)c2ccccc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c18ccccc1.C3(=O)C8O.C7C6.CC4.O45.N36 |
32878 | C=Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | C=Cn1c3nc2c1c(=O)[nH]c(=O)n2C.N13CCOCC1 |
32879 | CC1(C)Cc2ccccc2-c2c1c(=O)n(-c1ccccc1)c1nnnn21 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][S][Ring1][Branch1] | CC1(C)Cc2ccccc2-c2c1c(=O)n3c1nnnn21.c13ccccc1 |
32880 | C=Cn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | C=Cn1c5nc2c1c(=O)[nH]c(=O)n2C.N345.C3C.C4C |
32881 | CC(=O)Oc1ccc2oc(C)c(C(=O)c3ccccc3)c2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2oc(C)c6c2c1.c17ccccc1.CC4=O.C67=O.O45 |
32882 | CCOC(=O)c1c2c(n(OC)c1C)CCc1nonc1-2 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][N][Branch1][Ring1][O][C][C][=Ring1][#Branch1][C][C][C][C][=N][O][N][=C][Ring1][Branch1][Ring1][=C] | c15c2c(n(OC)c1C)CCc1nonc1-2.C35=O.CC4.O34 |
32883 | COC(=O)C1=C(C)NC(=O)NC1c1cc(OC)cc(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15cc3cc4c1.CO2.O3C.O4C |
32885 | Cn1c(-c2ccc3ccccc3n2)nc2cnccc21 | [C][N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c4nc2cnccc21.c14ccc2ccccc2n1 |
32886 | CC(=O)c1ccc(N2Cc3ccccc3C2=O)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][=C][Ring1][S] | N15Cc2ccccc2C1=O.c14ccc5cc1.CC4=O |
32887 | COc1ccc(C2=C(C)CC(C)(C)NC2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][=Branch2][=O][C][=C][Ring1][S][O][C] | c13ccc(C2=C(C)CC(C)(C)NC2=O)cc14.CO3.O4C |
32889 | Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch1][N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring1][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N] | Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3 |
32890 | CCOC(=O)C1C(=O)OC2(CCCCC2)C1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][C][=Branch1][C][=O][O][C][C] | C17C(=O)OC2(CCCCC2)C18.C37=O.C48=O.CC5.O35.O46.C6C |
32891 | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1c1ccc2ccccc2c1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN13.c13ccc2ccccc2c1 |
32892 | N#Cc1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][C][N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring1][#Branch2] | N#Cc1c(N)n4c2nc3ccccc3nc12.c15ccccc1.C4C5 |
32893 | CCOC(=O)c1cncc(NC(=O)c2ccccc2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c17cncc6c1.c18ccccc1.C37=O.C48=O.CC5.O35.N46 |
32894 | N#Cc1c2n(c3c(=O)n(CC(=O)c4ccccc4)cnc13)CCCCC2 | [N][#C][C][=C][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Ring2][Ring1][Ring1][=Ring1][S][C][C][C][C][C][Ring2][Ring1][#Branch1] | N#Cc1c2n(c3c(=O)n6cnc13)CCCCC2.c15ccccc1.C6C5=O |
32895 | Nc1ncnc2c1C1(CCCC1)Cc1ccccc1-2 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | Nc1ncnc2c1C1(CCCC1)Cc1ccccc1-2 |
32896 | CC1=C(C(=O)OCC(C)C)C(c2ccc(O)cc2)NC(=O)N1 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccc(O)cc1.C4C(C)C.O34 |
32897 | COn1c(-c2ccccc2)nc2c1CCc1nonc1-2 | [C][O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][C][C][=N][O][N][=C][Ring1][Branch1][Ring1][=Branch2] | COn1c3nc2c1CCc1nonc1-2.c13ccccc1 |
32898 | Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1 | [C][N][N][=C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][Ring1][Branch1] | Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1 |
32900 | O=C1OC(O)(C(Cl)(Cl)Cl)c2ccccc21 | [O][=C][O][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | O=C1OC(O)(C(Cl)(Cl)Cl)c2ccccc21 |
32901 | Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1Cl | [C][C][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][#C][Cl] | Cc1[nH]c(=O)n3c(=O)c1Cl.c14ccccc1.C34 |
32902 | CC(=O)OC1=NC(O)C(Cl)(Cl)CC1(C)Cl | [C][C][=Branch1][C][=O][O][C][=N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][C][C][Ring1][=Branch2][Branch1][C][C][Cl] | O2C1=NC(O)C(Cl)(Cl)CC1(C)Cl.CC2=O |
32903 | COc1c(Cl)cc(Cl)cc1C(=O)n1cccn1 | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1] | c12c3cc(Cl)cc1Cl.C3(=O)n1cccn1.CO2 |
32904 | CC(=O)NC(Oc1cc(C)nc(N)n1)C(Cl)(Cl)Cl | [C][C][=Branch1][C][=O][N][C][Branch1][S][O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | c14cc(C)nc(N)n1.C35C(Cl)(Cl)Cl.CC2=O.N25.O34 |
32906 | CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCCCC2)O1 | [C][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | O3C1=NC45N=C(N2CCCCC2)O1.C4(F)(F)F.C5(F)(F)F.CC3 |
32907 | O=C1CCCCCN1C(O)C(Cl)(Cl)Cl | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | O=C1CCCCCN12.C2(O)C(Cl)(Cl)Cl |
32908 | Nc1nc(N)nc(COc2ccc(Cl)cc2Cl)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][P] | Nc1nc5nc(N)n1.c14ccc(Cl)cc1Cl.C35.O34 |
32909 | CC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][=C][Ring1][S][F] | c15c(F)c(F)c6c(F)c1F.n16nc(C)cc1C.CC3=O.O34.C45 |
32910 | COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C3(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccc(Cl)cc1.CO3 |
32911 | COC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | c14ccc(Br)c5c1.C5(F)(F)F.C23=O.CO2.N34 |
32912 | Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccc(Cl)cc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc(N)n23.c14ccc(Cl)cc1.C34 |
32913 | O=c1c(F)cn(C2CCCO2)c(=O)n1Cc1ccccc1Cl | [O][=C][C][Branch1][C][F][=C][N][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=c1c(F)cn5c(=O)n13.c14ccccc1Cl.C15CCCO1.C34 |
32914 | Cc1cccnc1CC(O)C(Cl)(Cl)Cl | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | Cc1cccnc12.C2C(O)C(Cl)(Cl)Cl |
32915 | Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(=O)c3nc2ccccc21.c13cc(Br)ccc1N |
32917 | COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16cn2cc(Cl)ccc2n1.c14ccc6cc15.CO4.O5C |
32918 | O=C(Oc1ccccc1)n1c(=O)oc2cc(Cl)ccc21 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | O=C3n1c(=O)oc2cc(Cl)ccc21.c14ccccc1.O34 |
32920 | Cn1cc(Br)cc2nc(C(F)(F)F)nc1-2 | [C][N][C][=C][Branch1][C][Br][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][=C][Ring1][=Branch2] | Cn1cc(Br)cc2nc3nc1-2.C3(F)(F)F |
32921 | CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | CC(C)(C)C(O)C24.c13ccc(Cl)cc1.n14cncn1.O23 |
32922 | Cc1nc2sc(C(N)=O)c(N)c2c(C)c1C(=O)Nc1ccccc1 | [C][C][=N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][=Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2sc5c(N)c2c(C)c16.c14ccccc1.C5(N)=O.C36=O.N34 |
32923 | CCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3 | [C][C][C][C][=N][C][S][C][=C][Branch1][N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=N] | c14nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3.CCC4 |
32925 | COc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c17nc(C)cc(C)c1C#N.c13ccc6c4c1.C6(=O)C5.CO3.S57.O4C |
32926 | Cc1nc(-c2c(-c3ccc(O)cc3O)n[nH]c2C(F)(F)F)cs1 | [C][C][=N][C][Branch2][Ring1][=C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=N][NH1][C][=Ring1][=N][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring2][Ring1][=Branch1] | c16ccc(O)cc1O.c15c6n[nH]c14.Cc1nc5cs1.C4(F)(F)F |
32927 | O=C(COc1cc(=O)n2c(n1)SCCC2)c1ccccc1 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(=O)n2c(n1)SCCC2.c15ccccc1.O=C5C3.O34 |
32928 | CCSc1nc(N)c2c3c(sc2n1)CCC3 | [C][C][S][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][Ring1][Branch2] | c15nc(N)c2c3c(sc2n1)CCC3.CC4.S45 |
32929 | Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NC3CC3)sc2n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc7c2c(N)c6sc2n1.C7(F)(F)F.C46=O.C15CC1.N45 |
32930 | CCN(CC)C(=O)CSc1nc(N)cc(N)n1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2] | c16nc(N)cc(N)n1.C2(=O)C5.N234.CC3.C4C.S56 |
32931 | Cc1ccc(CCS(=O)(=O)c2ccc(C(C)C)cc2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | C3CS(=O)(=O)c1ccc4cc1.Cc1ccc3cn1.C4(C)C |
32933 | O=C1CC(c2nc(-c3ccc(Cl)cc3)cs2)C2(CCCCC2)O1 | [O][=C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | O=C1CC4C2(CCCCC2)O1.c15ccc(Cl)cc1.c14nc5cs1 |
32934 | CCC1CC(=O)OC1(C)C(=O)CSc1nc2ccccc2s1 | [C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.C15CC(=O)OC14C.C4(=O)C3.CC5.S36 |
32935 | NC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][=Ring2][Ring1][C][N] | c14sc2nc6cc5c2c1N.c16cccs1.C5(F)(F)F.NC4=O |
32937 | CC1CC(c2nc(-c3ccccc3)cs2)CCO1 | [C][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][O][Ring1][P] | CC1CC4CCO1.c14nc5cs1.c15ccccc1 |
32938 | CSc1nc2sc3c(c2c2nnc(C)n12)CC(C)(C)OC3 | [C][S][C][=N][C][S][C][=C][Branch1][S][C][=Ring1][Branch1][C][=N][N][=C][Branch1][C][C][N][Ring1][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#C] | c14nc2sc3c(c2c2nnc(C)n12)CC(C)(C)OC3.CS4 |
32940 | C1CCc2c(sc3c2c2nnnn2c2nnnn32)C1 | [C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][=C][Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=N][N][=N][N][Ring1][N][Ring1][Branch1][C][Ring2][Ring1][Ring1] | C1CCc2c(sc3c2c2nnnn2c2nnnn32)C1 |
32941 | CCNc1nc(NCC)[nH]c(=NS(=O)(=O)c2ccc(N)cc2)n1 | [C][C][N][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][=Branch2][Ring1][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring2] | c15nc6[nH]c(=NS(=O)(=O)c2ccc(N)cc2)n1.CC3.N35.N46.C4C |
32942 | CSc1nc2sc3c(c2c2nnnn12)CC(C)(C)OC3 | [C][S][C][=N][C][S][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=N][N][Ring1][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | c14nc2sc3c(c2c2nnnn12)CC(C)(C)OC3.CS4 |
32944 | O=c1oc2c(Br)c(O)c(Br)cc2s1 | [O][=C][O][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][Branch1][C][Br][C][=C][Ring1][=Branch2][S][Ring1][N] | O=c1oc2c(Br)c(O)c(Br)cc2s1 |
32946 | O=C(CNc1nccs1)c1c[nH]c2ccccc12 | [O][=C][Branch1][#Branch2][C][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.c14nccs1.O=C5C3.N34 |
32948 | CC(C)CC1CC(=O)OC1(C)C(=O)CSc1nc2ccccc2[nH]1 | [C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.C15CC(=O)OC14C.CC(C)C5.C4(=O)C3.S36 |
32949 | Cc1cc(-c2ccccc2)nc(SCC(N)=O)c1C#N | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=C][Ring1][P][C][#N] | Cc1cc5nc4c1C#N.c15ccccc1.C3C(N)=O.S34 |
32951 | O=c1c2c3c(sc2nc2n(-c4ccccc4)ncn12)CCCC3 | [O][=C][C][C][=C][Branch2][Ring1][#Branch2][S][C][=Ring1][Branch1][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring2][Ring1][C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring2] | O=c1c2c3c(sc2nc2n5ncn12)CCCC3.c15ccccc1 |
32952 | Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC1 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1[nH]c(=O)[nH]c(=O)c1S2(=O)=O.N12CCCC1 |
32955 | CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CCC3C.S36.C45 |
32956 | COC(=O)CSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c16nc(N)c2c3c(sc2n1)COC(C)(C)C3.C4(=O)C5.CO4.S56 |
32957 | CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C] | c17nc2c(c(=O)[nH]c(=O)n2C)n16.C3(=O)C5C.CC4.O34.S57.C6C |
32958 | CC(=O)Oc1ccc2c(=O)c(-c3nc(C)cs3)c(C)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][C][C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2c(=O)c6c(C)oc2c1.c16nc(C)cs1.CC4=O.O45 |
32959 | COc1ccc2c(c1)c(-c1cnc3scc(C)n13)c(C)n2C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][C][=C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][S][C] | c14ccc2c(c1)c5c(C)n2C.c15cnc2scc(C)n12.CO4 |
32960 | CC1CCc2sc3nc(C(C)(C)C)n(N)c(=O)c3c2C1 | [C][C][C][C][C][S][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][N][C][=Ring1][#C][C][Ring2][Ring1][Ring1] | CC1CCc2sc3nc4n(N)c(=O)c3c2C1.C4(C)(C)C |
32961 | Cc1sc2ncc(-c3c[nH]c4ccccc34)n2c1C | [C][C][S][C][=N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncc5n2c1C.c15c[nH]c2ccccc12 |
32962 | CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1cccnc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][S][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][=Ring1][Branch2][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C3(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1cccnc1.CC4.O34 |
32963 | COc1ccc2[nH]c(C)c(C(=O)CNc3nccs3)c2c1 | [C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c14ccc2[nH]c(C)c7c2c1.c16nccs1.C7(=O)C5.CO4.N56 |
32964 | COc1ccc(C(=O)CSc2nc(C)c(C(C)=O)cc2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][=Branch1] | c17nc(C)c6cc1C#N.c13ccc5cc1.C5(=O)C4.C6(C)=O.CO3.S47 |
32966 | Cn1c(=O)c2c3c(sc2n2cnnc12)COC(C)(C)C3 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][S][C][=Ring1][Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C] | Cn1c(=O)c2c3c(sc2n2cnnc12)COC(C)(C)C3 |
32968 | Cc1[nH]c2ccccc2c1C(=O)CNc1nccs1 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1[nH]c2ccccc2c15.c14nccs1.C5(=O)C3.N34 |
32969 | CC(=O)Oc1cc2oc(C)c(-c3csc(C)n3)c(=O)c2cc1C | [C][C][=Branch1][C][=O][O][C][=C][C][O][C][Branch1][C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C] | c15cc2oc(C)c6c(=O)c2cc1C.c16csc(C)n1.CC4=O.O45 |
32970 | COc1cccc(C(=O)N2CCC(C)CC2)c1OC | [C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][O][C] | c14cccc6c15.N13CCC(C)CC1.C36=O.CO4.O5C |
32971 | COc1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1OC | [C][O][C][=C][C][=C][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][=C][Ring2][Ring1][Ring2][O][C] | c15cccc8c16.N14CCN7CC1.c17ccccc1.C48=O.CO5.O6C |
32972 | COc1ccc(CNC(=O)c2cccc(OC)c2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring2] | c18cccc5c16.c14ccc9cc1.C38=O.CO4.C79.N37.O5C.O6C |
32973 | COc1cc(NC(=O)c2cccc(OC)c2OC)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14cc7cc8c1.c19cccc5c16.C39=O.CO4.N38.O5C.O6C.O7C |
32976 | COc1cccc(C(=O)N(C)Cc2ccccc2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][O][C] | c14cccc7c15.c18ccccc1.C37=O.N36C.CO4.C68.O5C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.