ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
12600 | Clc1ccc(-c2nnc(N3CCCC3)nn2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O][C][=C][Ring1][P] | Clc1ccc5cc1.c15nnc4nn1.N14CCCC1 |
12601 | COc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c17cnc2ccccc2c1.c15ccc8cc16.C48=O.CO5.N47.O6C |
12602 | COc1ccc2oc(=O)c3c(c2c1)CC(C(F)(F)F)S3 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][Ring1][#Branch1][=C][Ring1][O][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][O] | c14ccc2oc(=O)c3c(c2c1)CC5S3.C5(F)(F)F.CO4 |
12604 | CCCC(=O)Nc1c(C)nn(C(=O)CCC)c1C | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][Branch2][C][=Branch1][C][=O][C][C][C][C][=Ring1][O][C] | c13c(C)nn(C(=O)CCC)c1C.CCCC2=O.N23 |
12605 | CCOC(=O)c1c(C)oc2cc3c(C(=O)OCC)c(C)oc3cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][O][C][=Ring1][O][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | c18c(C)oc2cc3c9c(C)oc3cc12.C48=O.C59=O.CC6.O46.O57.C7C |
12606 | Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc5cc1.c16ccc(C)cc1.c17nc[nH]c18.C37=O.C48=O.N35.N46 |
12607 | Nc1nc(N)nc(-c2ccc(Oc3ccccc3N)cc2)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][=C][=N][Ring2][Ring1][Branch1] | Nc1nc6nc(N)n1.c16ccc4cc1.c15ccccc1N.O45 |
12608 | Cc1ccc(Oc2ccc(-c3nc(N)nc(N)n3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c16nc(N)nc(N)n1.Cc1ccc4cc1.c15ccc6cc1.O45 |
12609 | Cn1nnnc1SCC(=O)Nc1ccc(Br)cc1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.Cn1nnnc15.C3C2=O.S35.N24 |
12610 | COc1cc(C(=O)Nc2ncccc2Cl)cc(OC)c1OC | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.c17ncccc1Cl.C38=O.CO4.N37.O5C.O6C |
12612 | CC(=O)Nc1nc(NC(C)=O)nc(-c2ccccn2)n1 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S] | c15nc6nc7n1.c17ccccn1.CC3=O.C4(C)=O.N35.N46 |
12613 | CCOC(=O)C12CNC(=O)C(C(=O)OCC)(CNC1=O)C2 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][N][C][Ring1][=C][=O][C][Ring1][S] | C127CNC(=O)C8(CNC1=O)C2.C37=O.C48=O.CC5.O35.O46.C6C |
12614 | COC(=O)C(C)Oc1nc(C)c(Br)c(OC)n1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=N][C][Branch1][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c14nc5c(Br)c(C)n1.C2(=O)C3C.CO2.O34.O5C |
12615 | O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccco1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c15ccc6cc1.c18ccco1.c17ccco1.O=C37.C48=O.N35.N46 |
12616 | CCCC12CN(C(C)=O)CC(CCC)(CN(C(C)=O)C1)C2=O | [C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][Ring2][C][C][C][Branch1][=N][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][P][C][Ring2][Ring1][C][=O] | C125CN3CC6(CN4C1)C2=O.CCC5.C3(C)=O.C6CC.C4(C)=O |
12617 | NC(=O)C1(c2ccccc2)CCC(=O)N1c1ccccc1 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C135CCC(=O)N14.c15ccccc1.c14ccccc1.NC3=O |
12618 | Cc1cc(N2CCOCC2)nc(-c2ccccc2)n1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1cc3nc4n1.N13CCOCC1.c14ccccc1 |
12619 | c1nnc2c3c4c(sc3n3cnnc3n12)CCC4 | [C][=N][N][=C][C][C][=C][Branch1][P][S][C][=Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][N][Ring1][#C][Ring1][N][C][C][C][Ring1][=N] | c1nnc2c3c4c(sc3n3cnnc3n12)CCC4 |
12620 | COc1ccccc1-n1c(N)c(C#N)c2nc3ccccc3nc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][S] | n15c(N)c(C#N)c2nc3ccccc3nc21.c14ccccc15.CO4 |
12621 | CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2nc15.C3(=O)C6C#N.N15CCOCC1.CC4.O34 |
12622 | CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][=Ring1][#C][C] | c17sc6nc1C.c18ccc(C)cc1.C37=O.C48=O.CC5.O35.N46 |
12623 | CCOC(=O)c1sc(NC(=O)c2ccccc2Cl)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][#C][C] | c17sc6nc1C.c18ccccc1Cl.C37=O.C48=O.CC5.O35.N46 |
12624 | CCOC(=O)c1sc(NC(=O)c2ccccc2F)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][#C][C] | c17sc6nc1C.c18ccccc1F.C37=O.C48=O.CC5.O35.N46 |
12625 | CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=Ring1][S][C] | c18sc7nc1C.c19ccc6cc1.C38=O.C49=O.CC5.O35.N47.O6C |
12630 | CCOC(=O)C1C(CC)=NC2(O)c3ccccc3C(=O)C12O | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][S][Ring1][O][O] | C16C(CC)=NC2(O)c3ccccc3C(=O)C12O.C46=O.CC5.O45 |
12631 | CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)C1=C(C)N(C)C(=O)NC14.c14cccs1.CC3.O23 |
12632 | O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)OC2 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c16ccc2c(c1)C(=O)OC2.c15ccccc1.O=C34.N35.N46 |
12633 | CCOC(=O)c1c(-n2cccc2)sc2c1CCCC2=O | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][=Branch1][=O] | c15c6sc2c1CCCC2=O.n16cccc1.C35=O.CC4.O34 |
12634 | CC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | n17cnc2ccccc21.c16ccc5cc1.C4(=O)C7.CC6=O.N45 |
12635 | CC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | n17nnc2ccccc21.c16ccc5cc1.C4(=O)C7.CC6=O.N45 |
12636 | O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cn5nc16.c15ccccc1.c16ccccc1.N13CCCCC1.O=C34 |
12637 | CCOc1ccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.N13CCOCC1.C6C3=O.S7(C)(=O)=O.N678.CC4.O45 |
12638 | CCOc1ccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.N13CCCCC1.C6C3=O.S7(C)(=O)=O.N678.CC4.O45 |
12640 | CC(=O)c1ccc(NC(=O)COc2ccccc2C)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c15ccccc1C.C3(=O)C4.CC7=O.N36.O45 |
12641 | CC(=O)c1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17nc(C)cc(C)n1.c16cccc5c1.C3(=O)C4.CC6=O.N35.S47 |
12642 | c1coc(-c2nc3ccccc3nc2-c2ccco2)c1 | [C][=C][O][C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c14nc2ccccc2nc15.c1coc4c1.c15ccco1 |
12643 | Cc1ccc(Nc2nc3nonc3nc2N2CCOCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C] | c14nc2nonc2nc15.Cc1ccc6cc1C.N15CCOCC1.N46 |
12645 | Cc1nnc(SCC(=O)Nc2ccccc2)c2ccccc12 | [C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1nnc6c2ccccc12.c15ccccc1.C4C3=O.S46.N35 |
12646 | Cc1ccccc1NC(=O)Cn1nc(C)c2ccccc2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n15nc(C)c2ccccc2c1=O.Cc1ccccc14.C3(=O)C5.N34 |
12647 | Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch1] | n16nc(C)c2ccccc2c1=O.Cc1ccc5cc1.C4(=O)C6.N45 |
12648 | COC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n14nc5c2ccccc2c1=O.c15ccccc1.C3(=O)C4.CO3 |
12649 | CNC(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O | [C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n14nc5c2ccccc2c1=O.c15ccccc1.C3(=O)C4.CN3 |
12650 | CN(C)C(=O)Cn1nc(-c2ccccc2)c2ccccc2c1=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n14nc5c2ccccc2c1=O.c15ccccc1.C3(=O)C4.CN3C |
12651 | O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCCCC1 | [O][=C][Branch2][Ring1][O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][N][C][C][C][C][C][Ring1][=Branch1] | n14nc5c2ccccc2c1=O.c15ccccc1.N13CCCCC1.O=C3C4 |
12652 | O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc(S3(=O)=O)cc1.O=C1CCCN15.c14ccccn1.N34 |
12654 | O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc(S3(=O)=O)cc1.O=C1CCCN14.N13CCCCC1 |
12655 | COC(=O)c1c(O)ccc(-c2ccc(NC(C)=O)cc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=C][Ring1][P][C][=Branch1][C][=O][O][C] | c17c(O)ccc9c18.c19ccc6cc1.C37=O.C5(C)=O.C48=O.CO3.N56.O4C |
12656 | COC(=O)c1c(O)ccc(-c2ccc(OC)cc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][#C][C][=Branch1][C][=O][O][C] | c16c(O)ccc8c17.c18ccc5cc1.C36=O.C47=O.CO3.O5C.O4C |
12657 | Cc1ccc(S(=O)(=O)NC(C(=O)N2CCCCC2)C(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.C4(C3=O)C(C)C.N13CCCCC1.N45 |
12658 | CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1] | C3(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21.CC4.N34 |
12659 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccco1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | C2(=O)C1=C(C)NC(C)=C(C3=O)C16.c16ccco1.CC4.O24.O35.C5C |
12660 | c1ccc(-c2cc3c(ncn4nnnc34)s2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][N][=C][N][N][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][S][Ring1][N][C][=C][Ring2][Ring1][C] | c15cc2c(ncn3nnnc23)s1.c1ccc5cc1 |
12661 | O=C1CSc2ccc(C(=O)N3CCOCC3)cc2N1 | [O][=C][C][S][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][C] | O=C1CSc2ccc5cc2N1.N14CCOCC1.C45=O |
12662 | COc1ccc(-c2nc3ccccc3c(=O)o2)c(OC)c1 | [C][O][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][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16nc2ccccc2c(=O)o1.c14ccc6c5c1.CO4.O5C |
12665 | CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)o2)c1 | [C][C][=Branch1][C][=O][O][C][=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][Ring1][P] | c16nc2ccccc2c(=O)o1.c15cccc6c1.CC4=O.O45 |
12666 | CC(C)(C)c1ccc(OCC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring1] | c16c[nH]c(=O)[nH]c1=O.c17ccc5cc1.CC7(C)C.C4C3=O.O45.N36 |
12667 | CCC(C)c1ccccc1OCC(=O)Nc1nccs1 | [C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccccc14.c15nccs1.CCC6C.C3C2=O.O34.N25 |
12668 | CC(=O)NC(NC(C)=O)c1ccc(Br)cc1 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.CC2=O.C456.C3(C)=O.N24.N35 |
12669 | O=C(Nc1nccs1)c1cccc(NC(=O)c2ccco2)c1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c15nccs1.c17ccco1.O=C38.C47=O.N35.N46 |
12671 | CCOc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][P] | c16c[nH]c(=O)[nH]c1=O.c15ccc7cc1.C37=O.CC4.O45.N36 |
12672 | COc1cc2nc(C3CCCCC3)oc(=O)c2cc1OC | [C][O][C][=C][C][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2nc6oc(=O)c2cc15.C16CCCCC1.CO4.O5C |
12673 | Cc1cccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][Ring1][=N][=C][Ring2][Ring1][Ring1] | n14cc2c(=O)n(C)c(=O)n(C)c2c1.Cc1cccc4c1 |
12676 | CN(C)c1ccc2c3c(ccc(N(C)C)c13)C(=O)OC2 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=N][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][=C] | c14ccc2c3c(ccc5c13)C(=O)OC2.CN4C.N5(C)C |
12677 | COc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c19nc2ccccc2[nH]1.c16ccc7cc1.C5C4=O.C8C9.CO6.O57.N48 |
12678 | CN(C)c1ccc2c3c(ccc(N(C)C)c13)COC2 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=N][Ring1][=Branch2][C][O][C][Ring1][=N] | c14ccc2c3c(ccc5c13)COC2.CN4C.N5(C)C |
12681 | COC(=O)c1cccnc1-c1ncccc1C(=O)OC | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c14cccnc16.c16ncccc15.C24=O.C35=O.CO2.O3C |
12682 | CC(=O)Nc1c(O)[nH]c2ccc(Br)cc12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][O][Ring1][#Branch1] | c14c(O)[nH]c2ccc(Br)cc12.CC3=O.N34 |
12683 | C=C(C)Cn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][=Branch2][S][C][C][C][Branch1][C][C][C][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3CC(C)C.C=C(C)C4.S35 |
12695 | COC(=O)Cn1c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][Ring1][#C] | n14c(=O)n(C)c2c(=O)n(C)c(=O)n(C)c21.C3(=O)C4.CO3 |
12696 | CC(NC(=O)CCOc1ccccc1)C1COc2ccccc2O1 | [C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COc2ccccc2O1.c15ccccc1.C3(=O)CC4.CC67.N36.O45 |
12697 | Nc1ccc2nc(-c3ccccc3Br)[nH]c2c1 | [N][C][=C][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][NH1][C][Ring1][N][=C][Ring1][S] | Nc1ccc2nc4[nH]c2c1.c14ccccc1Br |
12701 | CC(C)C(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S] | c16cc2ccccc2oc1=O.c15nc6cs1.CC(C)C4=O.N45 |
12702 | COc1cccc2sc(NC(=O)c3ccc(N(C)C)cc3)nc12 | [C][O][C][=C][C][=C][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | c15cccc2sc6nc12.c18ccc7cc1.C48=O.N7(C)C.CO5.N46 |
12703 | CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15nc2c(s1)CCCC2.c16ccc7cc1.CN6C.C47=O.N45 |
12704 | Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 |
12705 | O=S(=O)(c1ccc(O)cc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S(=O)(c1ccc(O)cc1)c1ccc(Cl)cc1 |
12707 | NC(=O)c1c(NC(=O)CCOc2ccccc2)sc2c1CCCC2 | [N][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] | c17c6sc2c1CCCC2.c15ccccc1.C3(=O)CC4.NC7=O.N36.O45 |
12709 | Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][P] | Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1 |
12710 | COc1ccc(C2(CNC(=O)c3ccccc3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.C189CCOCC1.c17ccccc1.C47=O.CO5.C68.N46 |
12711 | COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.C189CCOCC1.c17ccco1.C47=O.CO5.C68.N46 |
12712 | COc1ccc(C2(CNC(=O)Cc3ccccc3)CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C179CCOCC1.c18ccccc1.C4(=O)C8.CO5.C67.N46 |
12713 | CC(=O)C1C(=O)N(S(=O)(=O)c2ccccc2)CC1c1ccccc1 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13C(=O)N(S(=O)(=O)c2ccccc2)CC14.c14ccccc1.CC3=O |
12717 | Cc1ccc(C(=O)N2CCN(S(C)(=O)=O)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][=C][Ring1][P] | Cc1ccc5cc1.N13CCN4C1.S4(C)(=O)=O.C35=O |
12720 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S5(=O)=O)cc1.N15CCN4C1C.c16ccccc1.C46=O |
12721 | Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)cc1.N13CCN4C1C.S4(C)(=O)=O |
12722 | CCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1C | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C][C] | S4(=O)(=O)c1ccc(C)cc1.N13CCN4C1C.CCC3=O |
12723 | O=C(Nc1ccncc1)OCCN1CCOC1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O] | c15ccncc1.N16CCOC1=O.O=C23.C4C6.N35.O24 |
12724 | CCOC(=O)c1cc(NC(=O)N(CC)CC)c(C)nc1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][N][=C][Ring1][#C][C] | c19cc8c(C)nc1C.C29=O.C34=O.N467.CC5.O25.N38.C6C.C7C |
12725 | CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][Branch1][C][C][N][=C][Ring1][#C][C] | c1%11cc3c(C)nc1C.N278.C24=O.C56=O.N69%10.CC7.C8C.N4%11.N53.C9C.C%10C |
12726 | CCOC(=O)c1cc(NC(=O)OC)c(C)nc1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][=C][Ring1][N][C] | c17cc6c(C)nc1C.C27=O.C34=O.CC5.O25.N46.O3C |
12727 | COC(=O)Nc1cc(NC(=O)OC)c(C)nc1C | [C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][=C][Ring1][N][C] | c16cc7c(C)nc1C.C24=O.C35=O.CO2.N46.N57.O3C |
12728 | CCOC(=O)Nc1cc(C(=O)OCC)c(C)nc1C | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][N][=C][Ring1][N][C] | c17cc8c(C)nc1C.C24=O.C38=O.CC5.O25.N47.O36.C6C |
12731 | COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N(C)C(=O)N(C)C13.c13ccc(O)cc1.CO2 |
12732 | O=C(Oc1ccc(Cl)c2cccnc12)c1cccnc1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)c2cccnc12.c15cccnc1.O=C35.O34 |
12734 | CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2c(=O)c6c(C)oc2c1.c17ccccc1.CC4=O.O45.O67 |
12735 | O=C(CSc1nnnn1-c1ccccc1)c1ccc(O)cc1 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc(O)cc1.c15nnnn14.c14ccccc1.O=C3C2.S25 |
12736 | Cc1onc(-c2ccccc2)c1C(=O)N1CCOCC1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1onc5c14.c15ccccc1.N13CCOCC1.C34=O |
12738 | CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccc(C)cc1.c15ccc7cc1.CC3=O.N467.C4(C)=O.O35 |
12740 | Cc1n[nH]c(C)c1Sc1ccc(Br)cc1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1n[nH]c(C)c12.c13ccc(Br)cc1.S23 |
12741 | CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1C | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][C][C] | c15ccc2c(=O)c6coc2c1C.c17ccccc1.CC4=O.O45.O67 |
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