ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
1921749 | CN(CCN(C)C(=O)c1ccc2ncccc2c1)C(=O)OC(C)(C)C | [C][N][Branch2][Ring1][=Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c19ccc2ncccc2c1.C6(C)(C)C.CN57.C7C8.N48C.C49=O.C35=O.O36 |
1921750 | CC(NC(=O)NCc1ncn(C)n1)c1cc2cc(Cl)ccc2o1 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c17cc2cc(Cl)ccc2o1.c18ncn(C)n1.CC57.C34=O.N35.N46.C68 |
1921751 | NC(=O)C1(NCc2ccc(OCC3CCCO3)cc2)CCCCC1 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Branch1] | C168CCCCC1.c1%10ccc5cc1.C19CCCO1.NC8=O.N67.C7%10.O45.C49 |
1921752 | Fc1ccc(F)c2c1CCN(Cc1cnc3cnccn13)C2 | [F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch1][#C][C][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][S] | Fc1ccc(F)c2c1CCN4C2.c15cnc2cnccn12.C45 |
1921753 | Cc1ccc(CN2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)o1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][S][O][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1cn(C)c(C)n1.N14CCN5CC1.Cc1ccc6o1.C46 |
1921754 | Cn1ncc2c(=O)n(CCOc3ccc(F)cc3Cl)nnc21 | [C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][=N][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ncc2c(=O)n6nnc21.c15ccc(F)cc1Cl.C6C4.O45 |
1921755 | CCOC(=O)c1cnn2c(-c3nc(CC(C)C)no3)ccnc12 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][S][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][C][=N][C][=Ring2][Ring1][C][Ring1][#C] | c16cnn2c8ccnc12.c18nc7no1.C7C(C)C.C46=O.CC5.O45 |
1921756 | CC(=Cc1cnc(C(C)C)s1)c1nc2sccc2c(=O)[nH]1 | [C][C][=Branch1][S][=C][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2] | CC=3c1nc2sccc2c(=O)[nH]1.C=3c1cnc4s1.C4(C)C |
1921757 | c1csc(-c2n[nH]c(CSc3nnc(Cn4cncn4)o3)n2)c1 | [C][=C][S][C][Branch2][Ring1][#C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][O][Ring1][O][=N][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | c1%10n[nH]c7n1.c19nnc8o1.c1csc%10c1.n16cncn1.C57.S59.C68 |
1921758 | OC1CCCCC1Sc1nncn1CC(F)(F)F | [O][C][C][C][C][C][C][Ring1][=Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | OC1CCCCC14.c13nncn12.C2C(F)(F)F.S34 |
1921759 | CCc1ccccc1CNC(=O)N1CCN(CCOC)C(=O)C1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][Ring1][O] | N13CCN6C(=O)C1.c17ccccc18.C23=O.C6C4.CC7.C58.N25.O4C |
1921760 | CC(C)(C)Oc1cc(CNC(=O)NC2C3CCOC3C2(C)C)ccn1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=N][Ring2][Ring1][Ring2] | C19C2CCOC2C1(C)C.c17cc%10ccn1.CC6(C)C.C45=O.O67.C8%10.N48.N59 |
1921763 | N#Cc1ccc(F)c(CNC(=O)N2CCc3cc(F)ccc3C2)c1 | [N][#C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][=Branch1] | N15CCc2cc(F)ccc2C1.N#Cc1ccc(F)c7c1.C45=O.C67.N46 |
1921766 | CCOC(=O)c1cnn(C2CCCN(C(=O)NCC(F)F)C2)c1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][C][Ring1][=N][C][=Ring2][Ring1][C] | C19CCCN4C1.c18cnn9c1.C7C(F)F.C38=O.C45=O.CC6.O36.N57 |
1921767 | CC(CNC(=O)NCc1ccnc(OC(C)(C)C)c1)c1ccsc1 | [C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][=C][S][C][=Ring1][Branch1] | c19ccnc5c1.c18ccsc1.CC8C6.C4(C)(C)C.C23=O.N26.N37.C79.O45 |
1921769 | Cn1cnc(CNC(=O)NCCOCc2ccccc2)n1 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cn1cnc9n1.c1%10ccccc1.C34=O.C8C5.C79.N37.N48.O56.C6%10 |
1921770 | Cn1cnc(CNC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)n1 | [C][N][C][=N][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch1] | C6C#Cc1ccc8cc1.Cn1cnc7n1.C8(F)(F)F.C34=O.C57.N35.N46 |
1921771 | CC(C)C1OCCC1CNC(=O)NCc1ncn(C)n1 | [C][C][Branch1][C][C][C][O][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | C16OCCC18.c17ncn(C)n1.CC6C.C23=O.C48.N24.N35.C57 |
1921772 | COc1cc(F)cc(CNC(=O)NCc2ncc(C(C)(C)C)o2)c1 | [C][O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c15cc%10cc(F)c1.c18ncc9o1.C9(C)(C)C.C34=O.CO5.C6%10.N36.N47.C78 |
1921773 | Cc1nc2n(n1)CC(NC(=O)NCC1(C)Cc3ccccc3C1)CC2 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1] | Cc1nc2n(n1)CC7CC2.C18(C)Cc2ccccc2C1.C45=O.N47.N56.C68 |
1921774 | N#Cc1cc(F)ccc1N1CCN(C(=O)c2ccncc2)CC1 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N#Cc1cc(F)ccc14.N14CCN3CC1.c15ccncc1.C35=O |
1921775 | CNc1ccc(Nc2nccn(CC(C)C)c2=O)cn1 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][C][=N][Ring2][Ring1][C] | c14nccn6c1=O.c13ccc5cn1.C6C(C)C.CN3.N45 |
1921776 | Cn1cc(COC(=O)c2ccnc(OC(C)(C)C)c2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | c17ccnc6c1.Cn1cc8cn1.C5(C)(C)C.C37=O.C48.O34.O56 |
1921777 | Cc1noc(C)c1C(C)Nc1ccc(OC(F)F)cn1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] | Cc1noc(C)c15.c14ccc2cn1.O2C(F)F.C35C.N34 |
1921778 | Cc1csc(CN(C)c2ccc(OC(F)F)cn2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][C] | c15ccc3cn1.Cc1csc6n1.O3C(F)F.N45C.C46 |
1921779 | N#Cc1cc(F)c(NCCc2cccnc2)c(F)c1 | [N][#C][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][P] | N#Cc1cc(F)c4c(F)c1.c15cccnc1.C3C5.N34 |
1921780 | O=C1C2CCCN2C(=O)CN1CCSc1ccccc1 | [O][=C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][Ring1][#Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C2CCCN2C(=O)CN14.c15ccccc1.C4C3.S35 |
1921781 | Cc1ccc2c(CS(=O)(=O)NCS(N)(=O)=O)ccc(O)c2n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Branch1][C][O][C][Ring1][P][=N][Ring2][Ring1][Branch1] | Cc1ccc2c4ccc(O)c2n1.N3CS(N)(=O)=O.C4S3(=O)=O |
1921782 | Cc1nc(-c2ccccc2)cc(N2CCN(S(C)(=O)=O)CC2)n1 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | Cc1nc4cc5n1.N14CCN3CC1.c15ccccc1.S3(C)(=O)=O |
1921783 | CC1Oc2ccc(C(C)O)cc2N(CC(=O)N2CCOCC2)C1=O | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | CC1Oc2ccc4cc2N(CC3=O)C1=O.N13CCOCC1.C4(C)O |
1921784 | COCc1nc(N(C)C)ncc1C(=O)NCCN1CCOCC1 | [C][O][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c18nc6ncc17.N15CCOCC1.N6(C)C.C27=O.C4C5.CO3.C38.N24 |
1921785 | CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)n2ccnc2)s1 | [C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=N][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][S][Ring1][=N] | c15nc(C)c6s1.C6(=O)n1ccnc1.C17CCCO1.CC3=O.N345.C47 |
1921786 | Cc1nnc(NC(=O)c2ccc3nnnn3c2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][S][Ring1][P] | c16ccc2nnnn2c1.Cc1nnc5s1.C46=O.N45 |
1921787 | O=C(Cc1ccc2c(c1)OCC2)NCc1ccco1 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc2c(c1)OCC2.c15ccco1.O=C3C6.N34.C45 |
1921788 | CN(c1nccs1)C1CCCN(C(=O)OC(C)(C)C)C1 | [C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C16CCCN3C1.c15nccs1.C4(C)(C)C.CN56.C23=O.O24 |
1921789 | CN(C(=O)OC(C)(C)C)C1CCCN(CC(=O)c2ccc[nH]2)C1 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][=C] | C17CCCN6C1.c18ccc[nH]1.C5(C)(C)C.C6C8=O.CN47.C34=O.O35 |
1921790 | CN(C(=O)OC(C)(C)C)C1CCN(CC(=O)c2ccc[nH]2)CC1 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C] | C17CCN6CC1.c18ccc[nH]1.C5(C)(C)C.C6C8=O.CN47.C34=O.O35 |
1921791 | CN(CC(=O)c1cccs1)C1CCCN(C(=O)OC(C)(C)C)C1 | [C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C16CCCN3C1.c17cccs1.C5C7=O.C4(C)(C)C.CN56.C23=O.O24 |
1921792 | CN(Cc1cncs1)C1CCN(C(=O)OC(C)(C)C)C1 | [C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | C16CCN3C1.c17cncs1.C4(C)(C)C.CN56.C23=O.C57.O24 |
1921794 | CN(CC1CCCCN1C(=O)OC(C)(C)C)c1nc2ncccc2[nH]1 | [C][N][Branch2][Ring1][#Branch1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ncccc2[nH]1.C18CCCCN14.C5(C)(C)C.CN67.C34=O.C68.O35 |
1921795 | CN(CC(=O)c1ccc[nH]1)CC1CCCCN1C(=O)OC(C)(C)C | [C][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C18CCCCN13.c17ccc[nH]1.C5C7=O.C4(C)(C)C.CN56.C23=O.C68.O24 |
1921796 | CN(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccsc1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C18CCCN3C1.c17ccsc1.C5(C)(C)C.CN46.C23=O.C47=O.C68.O25 |
1921797 | CN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | C17CCCN3C1.c16cnccn1.C4(C)(C)C.CN56.C23=O.C57.O24 |
1921798 | Cc1nccnc1N(C)CC1CCCN(C(=O)OC(C)(C)C)C1 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | Cc1nccnc16.C17CCCN3C1.C4(C)(C)C.N56C.C23=O.C57.O24 |
1921799 | Cc1ccsc1C(=O)N(C)CC1CCCN1C(=O)OC(C)(C)C | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccsc17.C18CCCN14.C5(C)(C)C.C37=O.N36C.C24=O.C68.O25 |
1921800 | CN(CC1CCCN1C(=O)OC(C)(C)C)C(=O)c1cccs1 | [C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C18CCCN13.c17cccs1.C5(C)(C)C.CN46.C23=O.C47=O.C68.O25 |
1921801 | CN(CC1CCCN1C(=O)OC(C)(C)C)c1nc2ccccc2o1 | [C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.C18CCCN14.C5(C)(C)C.CN67.C34=O.C68.O35 |
1921802 | Cc1cc(C)nc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=N][N][Branch1][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc7n1.C18CCN4CC1.C5(C)(C)C.N67C.C34=O.C68.O35 |
1921803 | CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncc(F)cn1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | C17CCN3CC1.c16ncc(F)cn1.C4(C)(C)C.CN56.C23=O.C57.O24 |
1921804 | Cc1ccnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][N][Branch1][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1ccnc7n1.C18CCN4CC1.C5(C)(C)C.N67C.C34=O.C68.O35 |
1921805 | CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncccn1 | [C][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=N][C][=C][C][=N][Ring1][=Branch1] | C17CCN3CC1.c16ncccn1.C4(C)(C)C.CN56.C23=O.C57.O24 |
1921806 | COC(=O)C1Cc2cccc(S(=O)(=O)NC3CC3)c2C1 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][Ring1][S] | C17Cc2cccc(S5(=O)=O)c2C1.C47=O.C16CC1.CO4.N56 |
1921807 | COc1nccnc1CN(C)C1CCCN(C(=O)OC(C)(C)C)C1 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | c15nccnc18.C17CCCN3C1.C4(C)(C)C.N67C.C23=O.CO5.C68.O24 |
1921808 | COc1nccnc1COCC1CCN(C(=O)OC(C)(C)C)CC1 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | c17nccnc18.C19CCN3CC1.C6(C)(C)C.C23=O.CO7.C48.O45.C59.O26 |
1921809 | CSc1nccnc1CNC1CCCN(C(=O)OC(C)(C)C)C1 | [C][S][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | c18nccnc17.C16CCCN3C1.C4(C)(C)C.C23=O.CS8.C57.N56.O24 |
1921810 | O=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCCCN1C(F)(F)F.c17ccccc1.O=C23.N35.C56.O24.C47 |
1921811 | O=S(=O)(NC1CC1)c1nc2ccccc2s1 | [O][=S][=Branch1][C][=O][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | O=S3(=O)c1nc2ccccc2s1.C14CC1.N34 |
1921812 | Cc1cccc(C(=O)Nc2c(C(N)=O)oc3ncccc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][O][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15c6oc2ncccc12.Cc1cccc7c1.C47=O.C6(N)=O.N45 |
1921813 | CCOC(=O)c1oc2ncccc2c1NC(=O)c1cccc(C)c1 | [C][C][O][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c17oc2ncccc2c16.c18cccc(C)c1.C37=O.C48=O.CC5.O35.N46 |
1921815 | Cc1ccc(S(=O)(=O)N2C(CO)CCC2CO)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][Ring1][#Branch1][C][O][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)cc1.N13C4CCC15.C4O.C5O |
1921817 | COc1ccccc1-c1ccc2c(N)c(C(C)=O)sc2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][C][Ring1][=Branch2][=N][Ring1][=N] | c15ccc2c(N)c4sc2n1.c13ccccc15.C4(C)=O.CO3 |
1921824 | CCCOC(=O)CSc1nc2ccccc2o1 | [C][C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.C3(=O)C5.CCC4.O34.S56 |
1921825 | CC(=O)c1nc2cccnc2n1C1CCN(C(=O)OC(C)(C)C)C1 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | c16nc2cccnc2n17.C17CCN4C1.C5(C)(C)C.CC6=O.C34=O.O35 |
1921826 | CC(C)(C)OC(=O)N1CCC(n2c(CO)nc3cccnc32)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S] | n18c7nc2cccnc21.N15CCC8C1.CC6(C)C.C45=O.O46.C7O |
1921827 | CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccsc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] | N14CCC7C1.c18ccsc1.CC6(C)C.C34=O.C58=O.O36.N57 |
1921828 | CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnccn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N14CCC7C1.c18cnccn1.CC6(C)C.C34=O.C58=O.O36.N57 |
1921829 | CC(C)(C)OC(=O)N1CCC(NCc2cncs2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][N] | N14CCC7C1.c18cncs1.CC5(C)C.C34=O.O35.N67.C68 |
1921831 | CC(C)(C)OC(=O)N1CCC(OCC(=O)c2cccs2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] | N14CCC7C1.c18cccs1.CC5(C)C.C6C8=O.C34=O.O35.O67 |
1921832 | CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cnccn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N14CCC(S(=O)(=O)c2cnccn2)C1.CC5(C)C.C34=O.O35 |
1921833 | CC(C)(C)OC(=O)N1Cc2nn(-c3ccccc3)c(N)c2C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][Ring1][#C] | N15Cc2nn7c(N)c2C1.c17ccccc1.CC6(C)C.C45=O.O46 |
1921834 | CC(C)(C)OC(=O)N1CCC(OCc2ccccn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC7CC1.c18ccccn1.CC5(C)C.C34=O.O35.O67.C68 |
1921835 | CC(C)(C)OC(=O)N1CCC(OCc2cccnc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC7CC1.c18cccnc1.CC5(C)C.C34=O.O35.O67.C68 |
1921836 | CC(C)(C)OC(=O)N1CCC(OCc2ccncc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N14CCC7CC1.c18ccncc1.CC5(C)C.C34=O.O35.O67.C68 |
1921837 | CC(C)(C)OC(=O)N1CCC([S+]([O-])c2nccs2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][S+1][Branch1][C][O-1][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | N14CCC([S+]([O-])c2nccs2)CC1.CC5(C)C.C34=O.O35 |
1921838 | CC(C)(C)OC(=O)N1CCC(CCOCc2ccccn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] | N14CCC9CC1.c18ccccn1.CC5(C)C.C34=O.C9C6.O35.O67.C78 |
1921839 | CC(C)(C)OC(=O)N1CCC(CCOCc2cncs2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][C][O][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][#C] | N14CCC9CC1.c18cncs1.CC5(C)C.C34=O.C9C6.O35.O67.C78 |
1921841 | CC(C)(C)OC(=O)N1CCC(CNc2ncc(F)cn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC8CC1.c17ncc(F)cn1.CC5(C)C.C34=O.O35.C68.N67 |
1921842 | CC(C)(C)OC(=O)N1CCC(CNCC(=O)c2cccs2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C] | N14CCC9C1.c18cccs1.CC5(C)C.C7C8=O.C34=O.O35.C69.N67 |
1921843 | CC(C)(C)OC(=O)N1CCC(COc2ncccc2O)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][#C] | N14CCC8CC1.c17ncccc1O.CC5(C)C.C34=O.O35.C68.O67 |
1921844 | CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3o2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][S] | c18nc2ccccc2o1.N15CCC9C1.CC6(C)C.C45=O.O46.C79.O78 |
1921845 | CC(C)(C)OC(=O)N1CCC(COCC(=O)c2cccs2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S] | N14CCC9CC1.c18cccs1.CC5(C)C.C7C8=O.C34=O.O35.C69.O67 |
1921846 | CC(C)(C)OC(=O)N1CCC(COCc2cnccn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][O][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC9CC1.c18cnccn1.CC5(C)C.C34=O.O35.C69.O67.C78 |
1921847 | CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccccn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S] | C6S(=O)(=O)c1ccccn1.N14CCC6CC1.CC5(C)C.C34=O.O35 |
1921848 | CC(C)(C)OC(=O)N1CCCC(NCC(=O)c2cccs2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][#C] | N14CCCC7C1.c18cccs1.CC5(C)C.C6C8=O.C34=O.O35.N67 |
1921849 | CC(C)(C)OC(=O)N1CCCC(OCC(=O)c2ccco2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | N14CCCC7C1.c18ccco1.CC5(C)C.C6C8=O.C34=O.O35.O67 |
1921850 | CC(C)(C)OC(=O)N1CCCC(OCc2cccnc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | N14CCCC7C1.c18cccnc1.CC5(C)C.C34=O.O35.O67.C68 |
1921851 | CC(C)(C)OC(=O)N1CCCC(OCc2cncs2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][O][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][=N] | N14CCCC7C1.c18cncs1.CC5(C)C.C34=O.O35.O67.C68 |
1921852 | CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2C#N)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][C] | c19ccccc1C#N.N14CCCC8C1.CC6(C)C.C34=O.C58=O.O36.N57.C79 |
1921853 | CC(C)(C)OC(=O)N1CCCC([S+]([O-])c2ncccc2C#N)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][S+1][Branch1][C][O-1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring1][S] | N14CCCC([S+]([O-])c2ncccc2C#N)C1.CC5(C)C.C34=O.O35 |
1921854 | CC(C)(C)OC(=O)N1CCCC([S+]([O-])c2cc(C#N)ccn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][S+1][Branch1][C][O-1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][Ring1][S] | N14CCCC([S+]([O-])c2cc(C#N)ccn2)C1.CC5(C)C.C34=O.O35 |
1921855 | CC(C)(C)OC(=O)N1CCCC([S+]([O-])c2ccccn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][S+1][Branch1][C][O-1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N14CCCC([S+]([O-])c2ccccn2)C1.CC5(C)C.C34=O.O35 |
1921856 | CC(C)(C)OC(=O)N1CCCC([S+]([O-])c2ccncc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][S+1][Branch1][C][O-1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C] | N14CCCC([S+]([O-])c2ccncc2)C1.CC5(C)C.C34=O.O35 |
1921857 | CC(C)(C)OC(=O)N1CCCC(Cn2c(CO)nc3ccccc32)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][C] | n17c8nc2ccccc21.N15CCCC9C1.CC6(C)C.C45=O.O46.C79.C8O |
1921858 | CC(C)(C)OC(=O)N1CCCC(Cn2c(CO)nc3cccnc32)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][C] | n17c8nc2cccnc21.N15CCCC9C1.CC6(C)C.C45=O.O46.C79.C8O |
1921859 | CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccsc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#C] | N14CCCC9C1.c18ccsc1.CC6(C)C.C34=O.C58=O.O36.C79.N57 |
1921860 | CC(C)(C)OC(=O)N1CCCC(CNc2cnccn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N14CCCC8C1.c17cnccn1.CC5(C)C.C34=O.O35.C68.N67 |
1921861 | CC(C)(C)OC(=O)N1CCCC(COCC(=O)c2ccco2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] | N14CCCC9C1.c18ccco1.CC5(C)C.C7C8=O.C34=O.O35.C69.O67 |
1921862 | CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccncc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] | C6S(=O)(=O)c1ccncc1.N14CCCC6C1.CC5(C)C.C34=O.O35 |
1921863 | CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccs1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | N13CCCC18.c17cccs1.CC5(C)C.C23=O.C47=O.O25.C68.N46 |
1921864 | CC(C)(C)OC(=O)N1CCCC1CNc1nc2ccccc2o1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.N14CCCC18.CC5(C)C.C34=O.O35.C68.N67 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.