ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47996 | Cn1c(=O)cc(NCc2ccco2)n(Cc2ccc(F)cc2F)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)cc4n5c1=O.c17ccc(F)cc1F.c16ccco1.N34.C36.C57 |
47997 | O=C(Nc1ccccc1-c1cnn(-c2ccccc2)c1)c1ccco1 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14ccccc17.c17cnn6c1.c16ccccc1.c15ccco1.O=C35.N34 |
47998 | CC(=O)Nc1ccccc1-c1cnn(-c2ccccc2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c14ccccc16.c16cnn5c1.c15ccccc1.CC3=O.N34 |
47999 | CCNC(=O)Nc1ccccc1-c1cnn(-c2ccccc2)c1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c16ccccc18.c18cnn7c1.c17ccccc1.C34=O.CC5.N35.N46 |
48000 | Cc1ccccc1C(=O)Nc1ccccc1-c1cnn(C)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1ccccc14.c13ccccc15.c15cnn(C)c1.C24=O.N23 |
48001 | Cn1cc(-c2ccccc2NC(=O)c2ccco2)cn1 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | c16ccccc14.Cn1cc6cn1.c15ccco1.C35=O.N34 |
48002 | Cn1cc(-c2ccccc2NC(=O)c2cccs2)cn1 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring2][Ring1][Ring1] | c16ccccc14.Cn1cc6cn1.c15cccs1.C35=O.N34 |
48003 | Cn1cc(-c2ccccc2NC(=O)c2ccccc2)cn1 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c16ccccc14.Cn1cc6cn1.c15ccccc1.C35=O.N34 |
48004 | Cn1cc(-c2ccccc2NC(=O)C(C)(C)C)cn1 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][C] | c15ccccc14.Cn1cc5cn1.C3(=O)C(C)(C)C.N34 |
48005 | Cn1cc(-c2ccccc2NC(=O)Cc2cc(F)cc(F)c2)cn1 | [C][N][C][=C][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][#Branch1] | c15cc(F)cc(F)c1.c16ccccc14.Cn1cc6cn1.C3(=O)C5.N34 |
48006 | CC(C)CC(=O)Nc1ccccc1-c1cnn(C)c1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c13ccccc14.CC(C)CC2=O.c14cnn(C)c1.N23 |
48007 | Cn1cc(-c2ccccc2NC(=O)Cc2ccccc2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c16ccccc14.Cn1cc6cn1.c15ccccc1.C3(=O)C5.N34 |
48008 | COc1ccccc1NC(=O)Nc1ccccc1-c1cnn(C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c14ccccc15.c16ccccc17.c17cnn(C)c1.C23=O.CO4.N25.N36 |
48009 | Cc1cnc(CNc2ncc(Br)cn2)cn1 | [C][C][=C][N][=C][Branch1][=C][C][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=N][Ring1][#C] | Cc1cnc5cn1.c14ncc(Br)cn1.C35.N34 |
48010 | Brc1cnc(NCc2ccncc2)nc1 | [Br][C][=C][N][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][=C] | Brc1cnc4nc1.c15ccncc1.N34.C35 |
48012 | OC1CCN(c2ncc(Br)cn2)CC1 | [O][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | OC1CCN3CC1.c13ncc(Br)cn1 |
48013 | Brc1cnc(NCc2ccco2)nc1 | [Br][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N] | Brc1cnc4nc1.c15ccco1.N34.C35 |
48014 | CCOC(=O)N1CCN(c2ncc(Br)cn2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN6CC1.c16ncc(Br)cn1.C34=O.CC5.O35 |
48015 | Brc1cnc(Nc2ncccn2)nc1 | [Br][C][=C][N][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=N] | Brc1cnc3nc1.c14ncccn1.N34 |
48016 | CCN(CC)c1cc(-c2cncc(Br)c2)nc(C)n1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][Branch1][C][C][=N][Ring1][=C] | c15cc6nc(C)n1.c16cncc(Br)c1.N345.CC3.C4C |
48017 | Cc1nc(Nc2ccncc2)cc(-c2cncc(Br)c2)n1 | [C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1nc3cc5n1.c15cncc(Br)c1.c14ccncc1.N34 |
48018 | Cc1nc(-c2cncc(Br)c2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc3cc4n1.c14cncc(Br)c1.N13CCOCC1 |
48019 | Cc1nc(-c2cncc(Br)c2)cc(N2CCCCC2)n1 | [C][C][=N][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc3cc4n1.c14cncc(Br)c1.N13CCCCC1 |
48021 | Cc1nc(NCc2ccco2)cc(-c2cncc(Br)c2)n1 | [C][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1nc4cc6n1.c16cncc(Br)c1.c15ccco1.N34.C35 |
48022 | Cc1nc(NC2CC2)cc(-c2cncc(Br)c2)n1 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][P] | Cc1nc3cc5n1.c15cncc(Br)c1.C14CC1.N34 |
48023 | Cc1cnc(CNc2ncc(-c3ccc(F)cc3)cn2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | Cc1cnc6cn1.c15ncc7cn1.c17ccc(F)cc1.C46.N45 |
48024 | Cc1cnc(CNc2ncc(-c3ccccc3)cn2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][C][=N][Ring2][Ring1][Ring2] | Cc1cnc6cn1.c15ncc7cn1.c17ccccc1.C46.N45 |
48025 | O=C(c1ccccc1)N1CCc2c(F)c(F)c(F)c(F)c21 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][=N] | N13CCc2c(F)c(F)c(F)c(F)c21.c14ccccc1.O=C34 |
48026 | CCN(CC)C(=O)N1CCc2c(F)c(F)c(F)c(F)c21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][=N] | N14CCc2c(F)c(F)c(F)c(F)c21.N356.C34=O.CC5.C6C |
48027 | Cc1nc2ccncc2cc1C(=O)N1CCOCC1 | [C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nc2ccncc2cc14.N13CCOCC1.C34=O |
48030 | CCOC(=O)c1cc2cnccc2nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2cnccc2nc16.C6(F)(F)F.C35=O.CC4.O34 |
48031 | O=C(c1cc2cnccc2nc1C(F)(F)F)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1] | c14cc2cnccc2nc15.N13CCCC1.C5(F)(F)F.O=C34 |
48032 | COc1ccc(NC(=O)c2cc3cnccc3nc2C(F)(F)F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1] | c17cc2cnccc2nc18.c15ccc6cc1.C8(F)(F)F.C47=O.CO5.N46 |
48033 | O=C(NCc1cccnc1)c1cc2cnccc2nc1C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2cnccc2nc16.c17cccnc1.C6(F)(F)F.O=C35.N34.C47 |
48034 | CC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)n1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c13nc(C)cc(C)n1.c14ccc(Cl)cc1.CC2=O.N234 |
48035 | CC(=O)N(c1cc(Cl)cc(Cl)c1)c1nc(C)cc(C)n1 | [C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.c13nc(C)cc(C)n1.CC2=O.N234 |
48036 | CSc1ccc(N(C(C)=O)c2nc(C)cc(C)n2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c14nc(C)cc(C)n1.c16ccc5cc1.N345.C3(C)=O.CS6 |
48037 | COC(=O)N(c1ccccc1)c1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14nc(C)cc(C)n1.c15ccccc1.C23=O.N345.CO2 |
48038 | COC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14nc(C)cc(C)n1.c15ccc(Cl)cc1.C23=O.N345.CO2 |
48039 | COC(=O)N(c1ccc(SC)cc1)c1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14nc(C)cc(C)n1.c15ccc6cc1.C23=O.N345.CO2.S6C |
48040 | Cc1cc(C)nc(N(C(=O)C2CC2)c2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.c15ccccc1.N345.C36=O.C16CC1 |
48041 | O=C(NCC1CCCO1)c1cn2c(n1)sc1ccccc12 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15cn2c(n1)sc1ccccc12.C16CCCO1.O=C35.N34.C46 |
48042 | O=C(c1cn2c(n1)sc1ccccc12)N1CCCC1 | [O][=C][Branch2][Ring1][Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c14cn2c(n1)sc1ccccc12.N13CCCC1.O=C34 |
48043 | O=C(c1cn2c(n1)sc1ccccc12)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14cn2c(n1)sc1ccccc12.N13CCOCC1.O=C34 |
48044 | CCOC(=O)Nc1cccc(Sc2nc(C)cc(C)n2)c1 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][#C] | c17nc(C)cc(C)n1.c16cccc8c1.C34=O.CC5.O35.N46.S78 |
48045 | Cc1cc(C)nc(Sc2cccc(NC(=O)N(C)C)c2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc6n1.c17cccc5c1.C34=O.N4(C)C.S67.N35 |
48046 | CC(=O)Oc1ccccc1C(=O)N1CCc2nc3ncccc3cc2C1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C] | N15CCc2nc3ncccc3cc2C1.c16ccccc17.CC4=O.C57=O.O46 |
48047 | O=C(c1ccccc1O)N1CCc2nc3ncccc3cc2C1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C] | N14CCc2nc3ncccc3cc2C1.c15ccccc1O.O=C45 |
48048 | O=C(c1ccc2sc3ccccc3n12)N1CCCC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1] | c15ccc2sc3ccccc3n12.N14CCCC1.O=C45 |
48049 | O=C(NCC1CCCO1)c1ccc2sc3ccccc3n12 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c16ccc2sc3ccccc3n12.C17CCCO1.O=C46.N45.C57 |
48050 | CC(=O)Oc1ccccc1-c1ccc2cccnc2n1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2cccnc2n1.c14ccccc15.CC3=O.O34 |
48051 | Cc1cc(C)nc(Sc2ccc(OC(=O)C3CC3)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc7n1.c18ccc5cc1.C46=O.C16CC1.S78.O45 |
48052 | Cc1cc(C)nc(Sc2ccc(OC(=O)N(C)C)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][S][C][=C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc6n1.c17ccc5cc1.C34=O.N4(C)C.S67.O35 |
48053 | COC(=O)c1c(Cl)cccc1Oc1nc(OC)cc(OC)n1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c17c6cccc1Cl.c13nc4cc5n1.C27=O.CO2.O36.O4C.O5C |
48054 | CCOC(=O)CCOn1ccc2ccc(S(C)(=O)=O)cc21 | [C][C][O][C][=Branch1][C][=O][C][C][O][N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=N] | O5n1ccc2ccc(S(C)(=O)=O)cc21.C3(=O)CC5.CC4.O34 |
48055 | COc1ccc(COn2ccc3ccc(S(C)(=O)=O)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | O4n1ccc2ccc(S(C)(=O)=O)cc21.c15ccc6cc1.CO5.C46 |
48056 | CS(=O)(=O)c1ccc2ccn(OCc3nc4ccccc4[nH]3)c2c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][S][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc2ccn(O5)c2c1.c16nc2ccccc2[nH]1.C56 |
48059 | CS(=O)(=O)c1ccc(F)c(NC(=O)Nc2ccccc2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | CS(=O)(=O)c1ccc(F)c5c1.c16ccccc1.C34=O.N35.N46 |
48061 | Cc1cc(C)nc(OCC(=O)N(c2ccccc2Cl)C(C)C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.c17ccccc1Cl.C4C3=O.N367.C6(C)C.O45 |
48062 | Cc1cc(C)nc(OCC(=O)N(c2ccc(Cl)cc2)C(C)C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.c17ccc(Cl)cc1.C4C3=O.N367.C6(C)C.O45 |
48063 | COC(=O)c1ccccc1Oc1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c13nc(C)cc(C)n1.c15ccccc14.C25=O.CO2.O34 |
48064 | COC(=O)c1cccc(Oc2nc(C)cc(C)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][#C] | c14nc(C)cc(C)n1.c16cccc5c1.C36=O.CO3.O45 |
48065 | COC(=O)c1ccc(Oc2nc(C)cc(C)n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][#C] | c14nc(C)cc(C)n1.c16ccc5cc1.C36=O.CO3.O45 |
48066 | COc1cc(OC)nc(Oc2ccccc2-c2ccn(C)n2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c13cc4nc5n1.c16ccccc17.c17ccn(C)n1.CO3.O4C.O56 |
48067 | COc1cc(OC)nc(Oc2ccccc2-c2ccno2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][O][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c13cc4nc5n1.c16ccccc17.c17ccno1.CO3.O4C.O56 |
48069 | COc1cc(OC)nc(Oc2ccccc2-c2nnco2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c13cc4nc5n1.c16ccccc17.c17nnco1.CO3.O4C.O56 |
48070 | COc1cc(OC)nc(Oc2ccccc2-c2ccnc(C)n2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | c13cc4nc5n1.c16ccccc17.c17ccnc(C)n1.CO3.O4C.O56 |
48071 | CS(=O)(=O)c1ccc2ccn(OCC(N)=O)c2c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][=C][Ring1][=C] | CS(=O)(=O)c1ccc2ccn(O3)c2c1.C3C(N)=O |
48072 | CS(=O)(=O)c1ccc2ccn(OCC(=O)N3CCOCC3)c2c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc2ccn(O5)c2c1.N14CCOCC1.C5C4=O |
48073 | CC(C)(C)OC(=O)COn1ccc2ccc(S(C)(=O)=O)cc21 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring1][=N] | O5n1ccc2ccc(S(C)(=O)=O)cc21.CC4(C)C.C3(=O)C5.O34 |
48074 | CS(=O)(=O)c1ccc2ccn(OCC3CCCCO3)c2c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][=N][=C][Ring1][P] | CS(=O)(=O)c1ccc2ccn(O4)c2c1.C15CCCCO1.C45 |
48075 | CCOC(=O)c1cc2sccc2nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2sccc2nc16.C6(F)(F)F.C35=O.CC4.O34 |
48076 | CC(C)NC(=O)c1cc2sccc2nc1C(F)(F)F | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2sccc2nc16.C6(F)(F)F.CC4C.C35=O.N34 |
48077 | O=C(NCc1cccnc1)c1cc2sccc2nc1C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2sccc2nc16.c17cccnc1.C6(F)(F)F.O=C35.N34.C47 |
48078 | CNC(=O)Nc1cc2sccc2nc1C(F)(F)F | [C][N][C][=Branch1][C][=O][N][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2sccc2nc16.C6(F)(F)F.C34=O.CN3.N45 |
48079 | CN(C)C(=O)Nc1cc2sccc2nc1C(F)(F)F | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2sccc2nc16.C6(F)(F)F.CN3C.C34=O.N45 |
48080 | CS(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CS(=O)(=O)c1ccc2c(c1)ncn23.c14ccccc1.C34 |
48081 | CC(C)n1c(C(F)(F)F)nc2cc(S(C)(=O)=O)ccc21 | [C][C][Branch1][C][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][P] | n13c4nc2cc(S(C)(=O)=O)ccc21.C4(F)(F)F.CC3C |
48082 | CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n23.c14ccccc1.C34 |
48083 | CC(C)n1c(=O)c(=O)[nH]c2cc(S(C)(=O)=O)ccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][S] | n13c(=O)c(=O)[nH]c2cc(S(C)(=O)=O)ccc21.CC3C |
48084 | Cc1nc2ncccc2cc1C(=O)Nc1ccccc1 | [C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ncccc2cc15.c14ccccc1.C35=O.N34 |
48085 | Cc1nc2ncccc2cc1C(=O)NCc1ccccn1 | [C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc2ncccc2cc15.c16ccccn1.C35=O.N34.C46 |
48086 | Cc1nc2ncccc2cc1C(=O)NCc1ccncc1 | [C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc2ncccc2cc15.c16ccncc1.C35=O.N34.C46 |
48087 | Cc1nc2ncccc2cc1C(=O)NCc1cccc(C(F)(F)F)c1 | [C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | Cc1nc2ncccc2cc15.c16cccc7c1.C7(F)(F)F.C35=O.N34.C46 |
48088 | CCOC(=O)c1cc2cccnc2nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2cccnc2nc16.C6(F)(F)F.C35=O.CC4.O34 |
48089 | CN(C)C(=O)c1cc2cccnc2nc1C(F)(F)F | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c14cc2cccnc2nc15.C5(F)(F)F.CN3C.C34=O |
48090 | O=C(NCc1ccccn1)c1cc2cccnc2nc1C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2cccnc2nc17.c16ccccn1.C7(F)(F)F.O=C35.N34.C46 |
48091 | O=C(NCc1ccncc1)c1cc2cccnc2nc1C(F)(F)F | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | c15cc2cccnc2nc16.c17ccncc1.C6(F)(F)F.O=C35.N34.C47 |
48092 | O=C(Nc1cccnc1)c1ccc2cccnc2n1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2cccnc2n1.c14cccnc1.O=C35.N34 |
48094 | O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2cccnc2n1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2cccnc2n1.c16cccc7c1.C7(F)(F)F.O=C35.N34.C46 |
48095 | Cc1nc2ccncc2cc1-c1ccnc(-c2ccccn2)n1 | [C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | Cc1nc2ccncc2cc14.c14ccnc3n1.c13ccccn1 |
48096 | O=c1[nH]c2ccncc2cc1-c1ccnc(-c2ccccn2)n1 | [O][=C][NH1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | O=c1[nH]c2ccncc2cc14.c14ccnc3n1.c13ccccn1 |
48097 | Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | c15ccc(S3(=O)=O)cc1.Cc1cc(C)nc4n1.N3(C)C.N45 |
48098 | COC(=O)c1ccc(N(C)c2nc(C)cc(C)n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring1][S] | c14nc(C)cc(C)n1.c16ccc5cc1.C36=O.N45C.CO3 |
48099 | Cc1cc(C)nc(N(C)c2ccc(S(=O)(=O)N(C)C)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][O][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][Ring1][Branch1] | c15ccc(S3(=O)=O)cc1.Cc1cc(C)nc4n1.N45C.N3(C)C |
48100 | CCN(c1ccc(C(=O)OC)cc1)c1nc(C)cc(C)n1 | [C][C][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c14nc(C)cc(C)n1.c15ccc6cc1.N345.C26=O.CC3.O2C |
48102 | CC(C)n1c(=O)c(=O)n(C)c2cc(C(F)(F)F)ccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][P] | n13c(=O)c(=O)n(C)c2cc4ccc21.C4(F)(F)F.CC3C |
48103 | C=CCn1c(=O)c(=O)n(C(C)C)c2ccc(C(F)(F)F)cc21 | [C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | n13c(=O)c(=O)n4c2ccc5cc21.C5(F)(F)F.C=CC3.C4(C)C |
48104 | CCN(CC)C(=O)Cc1c[nH]c2c(F)c(F)c(F)c(F)c12 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=N][Ring1][#Branch2] | c16c[nH]c2c(F)c(F)c(F)c(F)c12.C3(=O)C6.N345.CC4.C5C |
48105 | CNC(=O)c1nc(-c2ccccc2)oc1C(F)(F)F | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c14nc6oc15.c16ccccc1.C5(F)(F)F.C34=O.CN3 |
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