ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
38687 | CCCC(C)NC(=O)c1ccc(NC(=O)C(C)C)cc1 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c16ccc5cc1.CCCC4C.C3(=O)C(C)C.C26=O.N24.N35 |
38688 | CC1CCN(C(=O)c2ccc(NC(=O)C(C)C)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | CC1CCN3CC1.c16ccc5cc1.C4(=O)C(C)C.C36=O.N45 |
38690 | C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SC | [C][=C][C][N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][=N][N][=C][Ring2][Ring1][C][S][C] | c15cccc2ccc(C)nc12.n16c7nnc18.C=CC6.C47.O45.S8C |
38691 | Cc1nc(NCC2CCCO2)c2c3c(sc2n1)CCC3 | [C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][C][C][Ring1][Branch2] | Cc1nc5c2c3c(sc2n1)CCC3.C16CCCO1.N45.C46 |
38692 | CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SC | [C][C][N][C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][C][S][C] | c15ccc(Cl)c2cccnc12.n16c7nnc18.CC6.C47.O45.S8C |
38693 | CCOc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c16cccc8c1.c17nnc9s1.C19CCCC1.C48=O.CC5.O56.N47 |
38694 | CCC(Sc1nnnn1C)C(=O)Nc1c(C)cccc1C | [C][C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14c(C)cccc1C.CCC3C2=O.c15nnnn1C.S35.N24 |
38695 | Cc1cc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c17ccc6cc1.Cc1cc5no1.C4(=O)C(C)C.C37=O.N35.N46 |
38697 | Cc1cccc(C)c1NC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c(=O)n(C)c(=O)c2ccccc21.Cc1cccc(C)c14.C3(=O)C5.N34 |
38699 | Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccncc1 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cn1c5nnc16.N13CCCCCC1.c16ccncc1.C4C3=O.S45 |
38700 | CCC(C)(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.CCC4(C)C.C3(=O)C5.N34 |
38703 | CCC(Sc1ncccn1)C(=O)Nc1c(C)cccc1C | [C][C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c14c(C)cccc1C.CCC3C2=O.c15ncccn1.S35.N24 |
38704 | Cc1ccc(NC(=O)C(C)Sc2nccc(C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c16nccc(C)n1.C3(=O)C4C.N35.S46 |
38705 | Cc1cc(C)nc(SCc2cnc(C)nc2N)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][#C][S][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][=N][Ring1][P] | Cc1cc(C)nc5n1.c14cnc(C)nc1N.S35.C34 |
38709 | O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][=N][C][=C][S][Ring1][Branch1] | c17ncn6n1.c16ccccc1.c15nccs1.O=C3C4.S47.N35 |
38710 | CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3)nc2C1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C][Ring2][Ring1][Branch1] | CC1(C)CNC(=O)c2sc5nc2C1.c16ccccc1.C46=O.N45 |
38711 | CCC(C)(C)NC(=O)c1cc(OC)cc(OC)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16cc3cc4c1.CCC5(C)C.C26=O.N25.O3C.O4C |
38712 | O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c14nnc6s1.c17ccccc1.C15CCCO1.O=C35.C6C7.N34 |
38713 | CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C] | c17nnc8n1C.c18ccccc1.C3(=O)C6.N345.CC4.C5C.S67 |
38714 | COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c19ccc7cc1.C5(=O)C(C)C.C38=O.C49=O.CO3.N46.N57 |
38715 | Cc1nnc(SCc2ccccc2C#N)n1-c1ccccc1 | [C][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1C#N.Cc1nnc6n15.c15ccccc1.S36.C34 |
38716 | Cn1c(SCc2ccccc2C#N)nnc1-c1ccncc1 | [C][N][C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][N][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccccc1C#N.Cn1c5nnc16.c16ccncc1.S35.C34 |
38717 | C=CCn1c(N)cc(=O)nc1SCC(=O)N1CCCCC1 | [C][=C][C][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | n14c(N)cc(=O)nc15.N12CCCCC1.C3C2=O.C=CC4.S35 |
38718 | COc1ccc(NC(=O)CSc2nnnn2C)cc1Cl | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][P][Cl] | c14ccc6cc1Cl.c17nnnn1C.C3(=O)C5.CO4.N36.S57 |
38719 | CCCC(=O)N1CC2(C)CN(C(=O)CCC)CC(C)(C1)C2 | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#C][C][Ring1][=C] | N13CC2(C)CN4CC(C)(C1)C2.CCCC3=O.C4(=O)CCC |
38720 | COC(=O)Nc1nnc(-c2ccc(F)cc2)s1 | [C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c16ccc(F)cc1.c15nnc6s1.C34=O.CO3.N45 |
38721 | CC(C)N1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][S][=O] | c14ccc(F)c(Cl)c1.N16CC5CC1=O.CC6C.C35=O.N34 |
38722 | CCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1nccs1 | [C][C][C][Branch1][P][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | CCC3C2=O.c16nnnn15.c15ccccc1.c14nccs1.S36.N24 |
38723 | Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(C(C)C)C1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | Cc1ccc(Cl)cc13.C14CC(=O)N5C1.C24=O.C5(C)C.N23 |
38724 | CC(C)COC(=O)Nc1nnc(Cc2cccs2)s1 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][O] | c16nnc7s1.c18cccs1.CC(C)C5.C34=O.O35.N46.C78 |
38725 | COc1ccccc1NC(=O)CSc1ncn(-c2ccccc2)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c14ccccc16.c18ncn7n1.c17ccccc1.C3(=O)C5.CO4.N36.S58 |
38726 | CCCC(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N15CCc2ccccc2C1.c16ccc7cc1.CCCC4=O.C57=O.N46 |
38727 | Nc1nnc(SCc2ccccc2F)n1-c1ccccc1 | [N][C][=N][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nnc6n15.c14ccccc1F.c15ccccc1.S36.C34 |
38728 | CN(CC(N)=O)S(=O)(=O)c1ccc2ccccc2c1 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc2ccccc2c1.C3C(N)=O.CN34 |
38729 | O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23 | [O][=C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | O=C1Nc2ccc(S4(=O)=O)c3cccc1c23.N14CCCCCC1 |
38732 | Cc1cc(F)ccc1S(=O)(=O)NCc1ccco1 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc(F)ccc1S3(=O)=O.c14ccco1.N23.C24 |
38733 | CC1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C] | c15ccc2c(c1)OCCO2.CC1CCN4CC1.C45=O |
38734 | Cn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccccc1 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c5nnc16.N13CCCCCC1.c16ccccc1.C4C3=O.S45 |
38735 | Cc1cc(=O)oc2ccc(OCC(=O)NCc3ccco3)cc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | Cc1cc(=O)oc2ccc6cc12.c18ccco1.C5C4=O.O56.N47.C78 |
38736 | Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccccc1 | [C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc8n17.c17ccccc1.c16ccco1.C5C3=O.S58.N34.C46 |
38737 | CCC(Sc1nnc(C)s1)C(=O)Nc1nccs1 | [C][C][C][Branch1][N][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | CCC3C2=O.c15nnc(C)s1.c14nccs1.S35.N24 |
38738 | CC(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | c15ccc6cc1.N14CCCCCC1.CC(C)C3=O.C46=O.N35 |
38739 | O=C(CSc1ncn(-c2ccccc2)n1)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][Ring2][C][S][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c16ncn5n1.c15ccccc1.O=C3C4.S46 |
38740 | C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccn1 | [C][=C][C][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15c(N)cc(=O)nc16.c14ccccn1.C3C2=O.C=CC5.S36.N24 |
38741 | COc1ccc(Nc2nc(OC)nc(OC)n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15ccc8c6c1.c17nc3nc4n1.CO5.N78.O3C.O4C.O6C |
38742 | CCC(C)(C)NC(=O)c1ccc(OC)cc1OC | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c16ccc3cc14.CCC5(C)C.C26=O.N25.O3C.O4C |
38743 | CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1 | [C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2] | n16cnc2ccccc2c1=O.c17nnc5s1.C4(=O)C6.CCC7.N45 |
38744 | NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc(S4(=O)=O)cc1.c15ccncc1.C3C5.N34 |
38745 | CCC(Sc1ncccn1)C(=O)Nc1nccs1 | [C][C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | CCC3C2=O.c15ncccn1.c14nccs1.S35.N24 |
38746 | COc1ccccc1NS(=O)(=O)c1ccc(F)c(C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | S3(=O)(=O)c1ccc(F)c(C)c1.c12ccccc14.CO2.N34 |
38748 | CC(C)C(=O)Nc1ccc(C(=O)NCc2ccco2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.CC(C)C3=O.c18ccco1.C47=O.N36.N45.C58 |
38749 | O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c14ccc(F)cc1.O=C3C5.N34 |
38750 | N#Cc1ccccc1CSc1nnc(N)n1-c1ccccc1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccccc13.c15nnc(N)n14.c14ccccc1.C23.S25 |
38751 | COc1ccc(NC(=O)CSc2ccccn2)cc1Cl | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][Cl] | c14ccc6cc1Cl.c17ccccn1.C3(=O)C5.CO4.N36.S57 |
38752 | Cc1ccnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | c15ccc(F)c(Cl)c1.Cc1ccnc6n1.C4C3=O.S46.N35 |
38753 | Cc1cccc(C)c1NC(=O)c1cncc(Br)c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | Cc1cccc(C)c13.c14cncc(Br)c1.C24=O.N23 |
38754 | Cc1ccc2cccc(S(=O)(=O)N3CCCc4ccccc43)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc(S5(=O)=O)c2n1.N15CCCc2ccccc21 |
38755 | CCC(C)(C)NC(=O)Cc1ccc(OC)c(OC)c1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.CCC5(C)C.C2(=O)C6.N25.O3C.O4C |
38756 | CCOC(=O)c1ccc(Cn2cnc3ccccc3c2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | n17cnc2ccccc2c1=O.c16ccc8cc1.C46=O.CC5.O45.C78 |
38757 | Cc1nnc(SCC(=O)NC2CCCCCC2)n1-c1ccccc1 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc7n16.C15CCCCCC1.c16ccccc1.C4C3=O.S47.N35 |
38758 | CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | n16c7nc2ccccc2c1=O.C15CCCCC1.C4C3=O.CC6.S47.N35 |
38759 | COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16ccc8cc1.c17ccc9cc1.N15CCCCC1.C48=O.C59=O.CO6.N47 |
38760 | Cn1nnnc1SCC(=O)Nc1cccc(Cl)c1Cl | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.Cn1nnnc15.C3C2=O.S35.N24 |
38761 | Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccs1 | [C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][S][Ring1][Branch1] | Cn1c7nnc18.c16ccccc1.c18cccs1.C5C3=O.S57.N34.C46 |
38762 | CCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c15ccc6cc1.CCCC3=O.N14CCCC1.C46=O.N35 |
38763 | CCC(C)(C)NS(=O)(=O)c1ccc(OC)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc2cc1.CCC3(C)C.N34.O2C |
38765 | CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccncc1 | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | n16c7nnc18.C15CCCCC1.c18ccncc1.C4C3=O.CC6.S47.N35 |
38766 | Cc1ccc(SCC(=O)N2CC(C)OC(C)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | N13CC(C)OC(C)C1.Cc1ccc5cc1.C4C3=O.S45 |
38767 | CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCCO2.c16ccc8cc1.CC(C)C4=O.C58=O.N46.N57 |
38768 | Nc1cc(N)nc(SCC(=O)Nc2cccc(Cl)c2Cl)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring2] | Nc1cc(N)nc6n1.c15cccc(Cl)c1Cl.C4C3=O.S46.N35 |
38773 | CC(=O)c1cccc(NC(=O)c2csc3c2CCCC3)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17csc2c1CCCC2.c16cccc5c1.CC6=O.C47=O.N45 |
38774 | COc1ccc(C(=O)NCc2cccc3ccccc23)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c19cccc2ccccc12.c15ccc8cc16.C48=O.CO5.N47.C79.O6C |
38775 | Cc1ccc(S(=O)(=O)CCc2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | Cc1ccc(S(=O)(=O)CC3)cc1.c13ccccn1 |
38777 | CC(=O)Nc1cc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc(C)cc1.c15cc(C)c6c(C)c1.CC3=O.N46C.N35 |
38778 | CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.CCCC2=O.C3C4.N23 |
38779 | CCN(CC)C(=O)CSc1nnc(-c2cccs2)n1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C] | c17nnc8n1C.c18cccs1.C3(=O)C6.N345.CC4.C5C.S67 |
38780 | CCCC(=O)Nc1ccc(C(=O)NCc2cccnc2)cc1 | [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 |
38781 | O=C(c1ccco1)c1cc2cc(Br)ccc2oc1=O | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c14cc2cc(Br)ccc2oc1=O.c13ccco1.O=C34 |
38783 | Cc1ccc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][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][Branch1] | c15ccc(S(N)(=O)=O)cc1.Cc1ccc6cc1.C4C3=O.S46.N35 |
38784 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C2(=O)C1=C(C)NC(=O)NC14.c14ccccc1Cl.CC3.O23 |
38785 | CCc1cc2c(SCC(N)=O)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=C][N][=C][Ring1][O][S][Ring1][=C] | c14cc2c5ncnc2s1.C3C(N)=O.CC4.S35 |
38786 | COc1ccc(C(C)NC(=O)c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16ccc(F)cc1.C57C.C36=O.CO4.N35 |
38787 | Cc1cc(S(=O)(=O)N2CCOCC2)ccc1F | [C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F] | Cc1cc(S3(=O)=O)ccc1F.N13CCOCC1 |
38788 | Cc1cccc(NC(=O)COc2cccc(Cl)c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1cccc6n1.c15cccc(Cl)c1.C3(=O)C4.N36.O45 |
38789 | Cc1ccnc(SCC(=O)c2ccc(F)cc2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][P] | Cc1ccnc5n1.c14ccc(F)cc1.C3C4=O.S35 |
38790 | O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [O][=C][Branch1][=Branch2][N][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S4(=O)=O)cc1.N14CCOCC1.c15ccon1.O=C36.N35 |
38791 | CC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C | [C][C][=Branch1][C][=O][O][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C] | c14c(S(=O)(=O)c2ccccc2)c(C)nn15.C5(C)(C)C.CC3=O.O34 |
38792 | COc1ccc(NC(=O)c2cncc(O)c2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C] | c14ccc6cc15.c17cncc(O)c1.C37=O.CO4.N36.O5C |
38793 | Cc1cccc(NC(=O)C(C)Oc2ccc(Br)cc2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1cccc6n1.c15ccc(Br)cc1.C3(=O)C4C.N36.O45 |
38794 | CC(Oc1ccc(Br)cc1)C(=O)NCc1ccccn1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Br)cc1.c16ccccn1.CC3C2=O.O34.N25.C56 |
38795 | CCCC(CCC)C(=O)Nc1c[nH]c(=O)[nH]c1=O | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | CCCC(CCC)C2=O.c13c[nH]c(=O)[nH]c1=O.N23 |
38796 | O=C(c1cc(Br)ccc1Cl)N1CCCC1 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][Ring1][Branch1] | c13cc(Br)ccc1Cl.N12CCCC1.O=C23 |
38797 | CC(Oc1ccc(Br)cc1)C(=O)Nc1nccs1 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccc(Br)cc1.CC3C2=O.c15nccs1.O34.N25 |
38798 | O=C(OCc1c(F)cccc1Cl)c1cnccn1 | [O][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15c(F)cccc1Cl.c14cnccn1.O=C24.O23.C35 |
38799 | COc1ccc(OCCC(=O)N2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c15ccc6cc1.N13CCOCC1.C4CC3=O.CO5.O46 |
38802 | CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c15nnn(C)n1.CC3C2=O.O34.N25 |
38803 | O=C(Nn1cnnc1)c1cc(Br)ccc1Cl | [O][=C][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] | O=C2Nn1cnnc1.c12cc(Br)ccc1Cl |
38804 | CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14CCC6CC1.c15cccc7c1.CCS4(=O)=O.C36=O.C7(C)=O.N35 |
38805 | COc1ccc(OCCC(=O)Nc2nccs2)cc1 | [C][O][C][=C][C][=C][Branch1][S][O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c15ccc6cc1.C4CC3=O.c17nccs1.CO5.O46.N37 |
38807 | O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)C1CC1 | [O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | c17nc2ccccc2c(=O)o1.c15ccc7cc1.O=C46.C16CC1.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.