ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
40531 | CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc7cc1.C16CCN5CC1.C36=O.C7(C)=O.CC4.O34 |
40533 | COc1ccc(NC(=O)c2nc3ncccn3n2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][Cl] | c17nc2ncccn2n1.c15ccc6cc1Cl.C47=O.CO5.N46 |
40534 | Cc1ccc(Cl)cc1NC(=O)c1nc2ncccn2n1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.Cc1ccc(Cl)cc14.C35=O.N34 |
40535 | Cc1ccc(F)cc1NC(=O)c1nc2ncccn2n1 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.Cc1ccc(F)cc14.C35=O.N34 |
40536 | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccc(Cl)c6c1.C6(F)(F)F.O=C35.N34 |
40537 | COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2ncccn2n1 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16nc2ncccn2n1.c14ccc7cc15.C7(F)(F)F.C36=O.CO4.N35 |
40538 | O=C(Nc1c(F)c(F)cc(F)c1F)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c14c(F)c(F)cc(F)c1F.c15nc2ncccn2n1.O=C35.N34 |
40539 | O=C(Nc1cc(F)ccc1F)c1nc2ncccn2n1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cc(F)ccc1F.O=C35.N34 |
40540 | CC(C)(C)c1ccccc1NC(=O)c1nc2ncccn2n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c16ccccc14.CC6(C)C.C35=O.N34 |
40541 | CC(C)c1ccc(NC(=O)c2nc3ncccn3n2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ncccn2n1.c17ccc5cc1.CC7C.C46=O.N45 |
40542 | O=C(Nc1ccc(F)c(F)c1)c1nc2ncccn2n1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccc(F)c(F)c1.O=C35.N34 |
40543 | O=C(Nc1ccc(C(F)(F)F)cc1)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccc6cc1.C6(F)(F)F.O=C35.N34 |
40544 | Cc1ccc(NC(=O)c2nc3ncccn3n2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][F] | c16nc2ncccn2n1.Cc1ccc5cc1F.C46=O.N45 |
40545 | Cc1cc(C)cc(NC(=O)c2nc3ncccn3n2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16nc2ncccn2n1.Cc1cc5cc(C)c1.C46=O.N45 |
40546 | O=C(Nc1cc(Cl)ccc1O)c1nc2ncccn2n1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cc(Cl)ccc1O.O=C35.N34 |
40547 | O=C(Nc1cc(Cl)cc(Cl)c1)c1nc2ncccn2n1 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cc(Cl)cc(Cl)c1.O=C35.N34 |
40548 | O=C(Nc1cc(Cl)ccc1Cl)c1nc2ncccn2n1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cc(Cl)ccc1Cl.O=C35.N34 |
40549 | O=C(Nc1ccc(F)cc1F)c1nc2ncccn2n1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccc(F)cc1F.O=C35.N34 |
40550 | O=C(Nc1ccc(F)c(Cl)c1)c1nc2ncccn2n1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14ccc(F)c(Cl)c1.O=C35.N34 |
40553 | O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1nc2ncccn2n1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c15nc2ncccn2n1.c14cc6ccc1Cl.C6(F)(F)F.O=C35.N34 |
40554 | COc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17nc2ncccn2n1.c15ccc6cc1.C47=O.CO5.N46 |
40555 | Cc1ccc(NC(=O)c2nc3ncccn3n2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c16nc2ncccn2n1.Cc1ccc5cc1C.C46=O.N45 |
40556 | Cc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ncccn2n1.Cc1ccc5cc1.C46=O.N45 |
40558 | Cc1ccc(-c2nnn(CC(=O)Nc3cccc(C)c3C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15cccc(C)c1C.Cc1ccc7cc1.c17nnn6n1.C6C4=O.N45 |
40559 | Cc1ccnc(SCC(=O)Nc2ccc(Br)cc2)n1 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1ccnc6n1.c15ccc(Br)cc1.C4C3=O.S46.N35 |
40560 | CC(Sc1nnc(-c2ccncc2)o1)C(N)=O | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][Branch1][C][N][=O] | c14nnc5o1.c15ccncc1.CC3C(N)=O.S34 |
40562 | CC(C)OC(=O)CSc1nnc(C2CCCCC2)o1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O] | c16nnc7o1.C17CCCCC1.C3(=O)C5.CC4C.O34.S56 |
40563 | Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] | c16c(C)nc2ccccn12.Cc1cccc5c1C.C46=O.N45 |
40564 | Cc1cccc(NC(=O)c2c(C)nc3ccccn23)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c16c(C)nc2ccccn12.Cc1cccc5c1.C46=O.N45 |
40565 | CCOC(=O)c1ccc(NC(=O)c2c(C)nc3ccccn23)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18c(C)nc2ccccn12.c19ccc7cc1.C49=O.C58=O.CC6.O46.N57 |
40566 | Cc1nc2ccccn2c1C(=O)NCc1cccs1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nc2ccccn2c15.c16cccs1.C35=O.N34.C46 |
40567 | CCOc1ccc(OCC)c(NC(=O)c2c(C)nc3ccccn23)c1 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c1%10c(C)nc2ccccn12.c17ccc8c9c1.C4%10=O.CC5.O57.O68.C6C.N49 |
40568 | CCC(=O)Nc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18c(C)nc2ccccn12.c16ccc7cc1.CCC4=O.C58=O.N46.N57 |
40569 | COc1ccc(C)cc1NC(=O)c1c(C)nc2ccccn12 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] | c16c(C)nc2ccccn12.c14ccc(C)cc15.C36=O.CO4.N35 |
40571 | Cc1nc2ccccn2c1C(=O)Nc1cccnc1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2ccccn2c15.c14cccnc1.C35=O.N34 |
40572 | Cc1nc2ccccn2c1C(=O)Nc1ccncc1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc2ccccn2c15.c14ccncc1.C35=O.N34 |
40573 | Cc1nc2ccccn2c1C(=O)NC1CCCc2ccccc21 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCCc2ccccc21.Cc1nc2ccccn2c14.C34=O |
40574 | Cc1ccc(NC(=O)c2c(C)nc3ccccn23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c16c(C)nc2ccccn12.Cc1ccc5c(C)c1.C46=O.N45 |
40575 | Cc1nc2ccccn2c1C(=O)Nc1cccc(O)c1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | Cc1nc2ccccn2c15.c14cccc(O)c1.C35=O.N34 |
40576 | COc1ccc(NC(=O)c2cn3ccc(C)cc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17cn2ccc(C)cc2n1.c15ccc6cc1.C47=O.CO5.N46 |
40577 | COc1cc(NC(=O)c2cn3ccc(C)cc3n2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cn2ccc(C)cc2n1.c15cc6cc7c1.C48=O.CO5.N47.O6C |
40578 | COc1ccc(NC(=O)c2cn3ccc(C)cc3n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18cn2ccc(C)cc2n1.c15ccc7c6c1.C48=O.CO5.N47.O6C |
40579 | Cc1ccn2cc(C(=O)NCc3ccco3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccn2cc6nc2c1.c17ccco1.C46=O.N45.C57 |
40580 | Cc1ccn2cc(C(=O)NCc3cccs3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccn2cc6nc2c1.c17cccs1.C46=O.N45.C57 |
40581 | Cc1ccn2cc(C(=O)NCc3ccccc3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccn2cc6nc2c1.c17ccccc1.C46=O.N45.C57 |
40582 | Cc1ccn2cc(C(=O)NC3CCCCC3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][=C][C][=Ring2][Ring1][C] | Cc1ccn2cc6nc2c1.C15CCCCC1.C46=O.N45 |
40583 | Cc1ccn2cc(C(=O)Nc3ccc(F)cc3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccn2cc6nc2c1.c15ccc(F)cc1.C46=O.N45 |
40584 | Cc1ccn2cc(C(=O)Nc3ccccc3F)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccn2cc6nc2c1.c15ccccc1F.C46=O.N45 |
40585 | Cc1ccn2cc(C(=O)Nc3cccc(F)c3)nc2c1 | [C][C][C][=C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccn2cc6nc2c1.c15cccc(F)c1.C46=O.N45 |
40586 | COc1ccc(CCNC(=O)c2cn3ccc(C)cc3n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c18cn2ccc(C)cc2n1.c15ccc9cc16.C9C7.C48=O.CO5.N47.O6C |
40587 | COc1ccc(C)cc1NC(=O)c1cn2ccc(C)cc2n1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2ccc(C)cc2n1.c14ccc(C)cc15.C36=O.CO4.N35 |
40588 | Cc1ccn2cc(C(=O)NCc3ccc4c(c3)OCO4)nc2c1 | [C][C][C][=C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2cc7nc2c1.c18ccc2c(c1)OCO2.C57=O.N56.C68 |
40589 | CCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl | [C][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14nc2ccc(N)cc2c(=O)n13.c15ccccc1Cl.CCC4.C35 |
40590 | Cc1nc2ccc(N)cc2c(=O)n1Cc1cccc(Cl)c1 | [C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1nc2ccc(N)cc2c(=O)n13.c14cccc(Cl)c1.C34 |
40591 | Fc1cccc(Cl)c1Cn1nnc(-c2ccncc2)n1 | [F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O] | Fc1cccc(Cl)c14.n13nnc5n1.c15ccncc1.C34 |
40592 | Cc1ccc(-c2csc(N(C)C(=O)C3CC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | Cc1ccc7cc1.c17csc5n1.N45C.C46=O.C16CC1 |
40593 | CCC(=O)N(Cc1ccco1)c1nc(-c2ccc(C)cc2)cs1 | [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c17ccc(C)cc1.c15nc7cs1.c16ccco1.CCC3=O.N345.C46 |
40594 | CCN(C(=O)C1CC1)c1nc(-c2ccc(F)cc2)cs1 | [C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c17ccc(F)cc1.c15nc7cs1.N345.C36=O.C16CC1.CC4 |
40595 | O=C(C1CC1)N(CC1CCCO1)c1nc(-c2ccc(F)cc2)cs1 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c18ccc(F)cc1.c15nc8cs1.C17CCCO1.O=C36.C16CC1.N345.C47 |
40596 | Cc1cc2cccc(C)c2nc1SCC(=O)N1CCOCC1 | [C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc2cccc(C)c2nc15.N13CCOCC1.C4C3=O.S45 |
40597 | Cc1ccc2cc(C)c(SCC(=O)N3CCOCC3)nc2c1 | [C][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2cc(C)c6nc2c1.N14CCOCC1.C5C4=O.S56 |
40598 | Cc1ccc2nc(SCC(=O)N3CCOCC3)c(C)cc2c1 | [C][C][=C][C][=C][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc6c(C)cc2c1.N14CCOCC1.C5C4=O.S56 |
40599 | Cc1ccc2nc(SCC(=O)Nc3nnc(C)s3)c(C)cc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc7c(C)cc2c1.c16nnc(C)s1.C5C4=O.S57.N46 |
40600 | Cc1sc2ncnc(SCC(=O)NC(C)(C)C)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][=Ring2][Ring1][C][C] | Cc1sc2ncnc6c2c1C.C5C3=O.C4(C)(C)C.S56.N34 |
40601 | Cc1sc2ncnc(SCC(=O)Nc3nccs3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncnc7c2c1C.c16nccs1.C5C4=O.S57.N46 |
40602 | O=C(CSc1ncnc2sc3c(c12)CCC3)NC1CCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1] | c17ncnc2sc3c(c12)CCC3.C16CCCC1.O=C4C5.S57.N46 |
40603 | Cc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c17nnc6n1N.C3(=O)C4.C6(C)C.N35.S47 |
40604 | CC(=O)N(C)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N6C1=NS(=O)(=O)c2ccccc21.c15ccc6cc1.CC4=O.N45C |
40606 | CCOc1cccc(C2C(C(=O)OC)=C(C)Nc3ncnn32)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=C][=C][Ring2][Ring1][Ring2] | c16cccc(C2C(C4=O)=C(C)Nc3ncnn32)c1.CC5.O56.O4C |
40607 | O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1cccnc1 | [O][=C][Branch2][Ring1][#Branch2][O][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14c6oc2ccccc2c1=O.c15cccnc1.c16ccco1.O=C35.O34 |
40608 | CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1N | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][N] | c17nnc8n1N.c18ccncc1.C3(=O)C6.N345.CC4.C5C.S67 |
40609 | CCOC(=O)c1cc(CC)sc1NC(=O)COC | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][C][S][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C] | c17cc8sc16.C3(=O)C5.C27=O.CC4.O24.C8C.N36.O5C |
40611 | CCOc1ccccc1NC(=O)C(C)n1c(C)cc(C)nc1=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=O] | n16c(C)cc(C)nc1=O.c14ccccc15.C2(=O)C6C.CC3.O34.N25 |
40613 | Cc1ccc(Cn2c(N)c(C#N)c3nc(C#N)c(C#N)nc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][N][=C][Ring1][#Branch2][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | n14c(N)c(C#N)c2nc(C#N)c(C#N)nc21.Cc1ccc5cc1.C45 |
40614 | N#Cc1nc2c(C#N)c(N)n(Cc3ccc(F)cc3)c2nc1C#N | [N][#C][C][=N][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][S][N][=C][Ring2][Ring1][Ring2][C][#N] | N#Cc1nc2c(C#N)c(N)n4c2nc1C#N.c15ccc(F)cc1.C45 |
40616 | CSc1cc(N2CCOCC2)nc(-c2ccccc2)n1 | [C][S][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] | c14cc3nc5n1.N13CCOCC1.c15ccccc1.CS4 |
40618 | c1cncc(Oc2ncnc3sc4c(c23)CCCC4)c1 | [C][=C][N][=C][C][Branch2][Ring1][#Branch1][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15ncnc2sc3c(c12)CCCC3.c1cncc6c1.O56 |
40619 | CC(=O)Nc1cc(Cl)c(O)c(Cl)c1Cl | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl] | c13cc(Cl)c(O)c(Cl)c1Cl.CC2=O.N23 |
40620 | Cc1sc2ncn(-n3c(C)ccc3C)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncn(-n3c(C)ccc3C)c(=O)c2c1C |
40621 | Cc1ccc(-c2c(C)sc3nc[nH]c(=O)c23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][O][=Ring1][#Branch1][C][=C][Ring1][P] | c14c(C)sc2nc[nH]c(=O)c12.Cc1ccc4cc1 |
40622 | Cc1nnc(Nc2cccc(Br)c2)[nH]c1=O | [C][C][=N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][NH1][C][Ring1][=C][=O] | Cc1nnc3[nH]c1=O.c14cccc(Br)c1.N34 |
40623 | CC1CCc2c(sc3ncn(CC#N)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][S][C][N][=C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2][C][Ring1][P] | CC1CCc2c(sc3ncn4c(=O)c23)C1.C4C#N |
40624 | O=c1c2cc(Br)ccc2ncn1Cc1ccccc1 | [O][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2cc(Br)ccc2ncn13.c14ccccc1.C34 |
40625 | COC(=O)Cn1cnc2ccc(Br)cc2c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | n14cnc2ccc(Br)cc2c1=O.C3(=O)C4.CO3 |
40626 | CCOC(=O)Cn1cnc2ccc(Br)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | n15cnc2ccc(Br)cc2c1=O.C3(=O)C5.CC4.O34 |
40627 | Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][S][C][Ring1][S][=N][Ring2][Ring1][Branch1] | Cc1cc(C)c2c(N)c6sc2n1.c15cccc(O)c1.C46=O.N45 |
40628 | Cc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][C] | c15ccc2c(c1)OCCO2.Cc1cc(C)nc4n1.N45 |
40629 | Cc1cc(Cl)ccc1Nc1nc(=O)[nH]nc1C | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][C][=O][NH1][N][=C][Ring1][#Branch1][C] | Cc1cc(Cl)ccc13.c12nc(=O)[nH]nc1C.N23 |
40630 | COc1ccc(Nc2nc(=O)[nH]nc2C)cc1Cl | [C][O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=Branch1][C][=O][NH1][N][=C][Ring1][#Branch1][C][C][=C][Ring1][#C][Cl] | c13ccc5cc1Cl.c14nc(=O)[nH]nc1C.CO3.N45 |
40631 | Cc1ccc(Cl)cc1Nc1nc(=O)[nH]nc1C | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][C][=O][NH1][N][=C][Ring1][#Branch1][C] | Cc1ccc(Cl)cc13.c12nc(=O)[nH]nc1C.N23 |
40632 | Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Br)cc1 | [C][C][S][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1sc2nc[nH]c(=O)c2c13.c13ccc(Br)cc1 |
40633 | CC1CCc2c(sc3nnn(C(C)C(=O)OC(C)C)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][S][S][C][N][=N][N][Branch1][#C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#C][C][Ring2][Ring1][=Branch1] | CC1CCc2c(sc3nnn6c(=O)c23)C1.C6(C)C4=O.C5(C)C.O45 |
40635 | CC(C)COC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C)C3 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Branch1][C][C][C][Ring1][#Branch2] | n16nnc2sc3c(c2c1=O)CCC(C)C3.CC(C)C5.C4(=O)C6.O45 |
40636 | CC1CCc2c(sc3nnn(CC(=O)N4CCCCC4)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][#C][S][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][S][C][Ring2][Ring1][#Branch1] | CC1CCc2c(sc3nnn6c(=O)c23)C1.N15CCCCC1.C6C5=O |
40637 | CC1CCc2c(sc3nnn(CC(=O)N4CCCC4)c(=O)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring1][=C][S][C][N][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#C][C][Ring2][Ring1][=Branch1] | CC1CCc2c(sc3nnn6c(=O)c23)C1.N15CCCC1.C6C5=O |
40638 | CCOC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n16nnc2sc3c(c2c1=O)CCCC3.C4(=O)C6.CC5.O45 |
40639 | CCC(C)OC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n16nnc2sc3c(c2c1=O)CCCC3.CCC5C.C4(=O)C6.O45 |
40640 | CC(C)COC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | n16nnc2sc3c(c2c1=O)CCCC3.CC(C)C5.C4(=O)C6.O45 |
40641 | CCc1cc2c(=O)n(CC(=O)Nc3cccc(C)c3)cnc2s1 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | c17cc2c(=O)n6cnc2s1.c15cccc(C)c1.C6C4=O.CC7.N45 |
40642 | Cc1nc(NC(=O)COc2ccccc2)sc1C | [C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][S][C] | Cc1nc6sc1C.c15ccccc1.C3(=O)C4.N36.O45 |
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