ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
2424 | CC(NC(=O)CSc1ccccn1)c1ccccc1 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c15ccccc1.C2(=O)C4.CC35.N23.S46 |
2425 | Cc1ccccc1OCC(=O)Nc1ccccc1F | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccccc14.c15ccccc1F.C3C2=O.O34.N25 |
2426 | Cc1cccc(Nc2nc3nonc3n3c(C)nnc23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c14nc2nonc2n2c(C)nnc12.Cc1cccc5c1C.N45 |
2427 | Cc1nnc(NC(=O)CSc2ccccn2)s1 | [C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][S] | Cc1nnc5s1.c16ccccn1.C3(=O)C4.N35.S46 |
2429 | O=C(CSc1nc2ccccc2o1)Nc1nccs1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c16nc2ccccc2o1.c15nccs1.O=C3C4.S46.N35 |
2430 | CC(C)CC(=O)Nc1nnc(C2CCCCC2)s1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | CC(C)CC3=O.c14nnc5s1.C15CCCCC1.N34 |
2431 | Nc1nonc1C(=O)OCc1ccccc1Cl | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.Nc1nonc14.C24=O.O23.C35 |
2434 | Cc1cccc(C(=O)OCC(=O)c2ccccc2)c1O | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][O] | Cc1cccc5c1O.c16ccccc1.C4C6=O.C35=O.O34 |
2436 | O=C(Nc1nccs1)C1CC(=O)N(c2ccc(F)cc2)C1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c16ccc(F)cc1.c14nccs1.O=C35.N34 |
2438 | Cn1ccnc1SCC(=O)c1ccc(F)cc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.Cn1ccnc14.C2C3=O.S24 |
2439 | Cc1ccccc1C(=O)Nc1nnc(-c2cccnc2)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O] | Cc1ccccc15.c14nnc6s1.c16cccnc1.C35=O.N34 |
2440 | Cc1cc(C)nc(SCC(=O)NC(C)(C)C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][S] | Cc1cc(C)nc5n1.C4C2=O.C3(C)(C)C.S45.N23 |
2441 | c1ccc(CSc2nnc(SCc3ccccn3)s2)nc1 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][=N][N][=C][Ring2][Ring1][Branch1] | c1ccc6nc1.c18nnc9s1.c17ccccn1.C46.S48.S59.C57 |
2442 | Clc1cccc(Nc2nc3nonc3nc2N2CCOCC2)c1 | [Cl][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][Ring2][Ring1][=Branch1] | c14nc2nonc2nc15.Clc1cccc6c1.N15CCOCC1.N46 |
2443 | COc1cc(NC(=O)c2ccccc2)c2ncccc2c1 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14cc5c2ncccc2c1.c16ccccc1.C36=O.CO4.N35 |
2444 | COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14cc5c2ncccc2c1.C16CCCCC1.C36=O.CO4.N35 |
2445 | O=C(CSc1nc2ccccc2s1)NC1CC1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][Ring1][Ring1] | c16nc2ccccc2s1.O=C3C4.C15CC1.S46.N35 |
2447 | CSc1nsc(SC)c1NC(=O)OCCc1ccccn1 | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17nsc8c15.c16ccccn1.C23=O.C4C6.CS7.S8C.N35.O24 |
2448 | COc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][=C][Ring2][Ring1][Branch1] | c15cccc7c1.c16nnc8s1.c19ccccc1.C47=O.CO5.N46.C89 |
2451 | CN(C)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2ccco2)O1 | [C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring2][Ring1][Ring1] | CN(C)C1=NC34N=C(c2ccco2)O1.C3(F)(F)F.C4(F)(F)F |
2452 | O=C(Nc1ccccc1C#Cc1ccccc1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13ccccc1C#Cc1ccccc1.c14ccco1.O=C24.N23 |
2453 | Nc1nonc1C(=O)OCC(=O)N1CCOCC1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Nc1nonc15.N13CCOCC1.C4C3=O.C25=O.O24 |
2454 | O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NCC1CCCO1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1] | c17nnc2c(n1)[nH]c1ccccc12.C16CCCO1.O=C3C5.S57.N34.C46 |
2455 | O=C(Nc1nccs1)C1CCCN1C(=O)Oc1ccccc1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CCCN14.c15ccccc1.c16nccs1.O=C37.C24=O.N36.O25 |
2456 | CC(=O)Oc1cc(C(=O)NC(C)(C)C)cc(C(=O)NC(C)(C)C)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c15cc8cc9c1.C6(C)(C)C.C7(C)(C)C.CC2=O.C38=O.C49=O.O25.N36.N47 |
2457 | O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | O=S1(=O)N=C(N3)c2ccccc21.c13ccc(O)cc1 |
2458 | Cc1cc(Br)ccc1S(=O)(=O)N1CCOCC1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(Br)ccc1S2(=O)=O.N12CCOCC1 |
2460 | O=C(CSc1ccccn1)N1CCCc2ccccc21 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c15ccccn1.O=C3C4.S45 |
2461 | O=C(CSc1nc2ccccc2o1)Nc1ccccc1F | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16nc2ccccc2o1.c15ccccc1F.O=C3C4.S46.N35 |
2463 | CC(C)(C)C(=O)N1CCCC1C(=O)Nc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)(C)C2=O.N12CCCC15.c14ccccc1.C35=O.N34 |
2464 | COc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | n15c(C)nc2ccc(Br)cc2c1=O.c14ccc5cc1.CO4 |
2465 | Cc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][C] | Cc1cccc7c1C.C18CCCN15.C6(C)(C)C.C48=O.C35=O.N47.O36 |
2466 | Cc1cc(C)cc(NC(=O)C2CCCN2C(=O)C(C)(C)C)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.C16CCCN14.C4(=O)C(C)(C)C.C36=O.N35 |
2467 | Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 | [N][C][=C][C][=C][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][Ring1][=N][=C][Ring1][P] | Nc1ccc2nc7sc2c1.C5C4=O.C16CC1.S57.N46 |
2468 | Cc1c(C(=O)N2CCOCC2)nnn1-c1nonc1N | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=N][N][Ring1][=N][C][=N][O][N][=C][Ring1][Branch1][N] | Cc1c4nnn15.N13CCOCC1.c15nonc1N.C34=O |
2469 | Nc1nnnn1CC(=O)OCC(=O)c1ccccc1 | [N][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nnnn15.c14ccccc1.C5C2=O.C3C4=O.O23 |
2470 | CC(=O)c1ccc(N(C)C)c2c(N(C)C)cccc12 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Ring1][S][Ring1][=Branch2] | c15ccc3c2c4cccc12.CC5=O.N3(C)C.N4(C)C |
2472 | Cc1cccc(C)c1NC(=O)CSc1ccc(C(F)(F)F)cn1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | Cc1cccc(C)c14.c16ccc5cn1.C2(=O)C3.C5(F)(F)F.N24.S36 |
2473 | CC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][C][Ring1][=N][=C][Ring1][P] | c17ccc2nc9sc2c1.C6C5=O.CC4=O.C18CC1.N47.S69.N58 |
2474 | Cc1cc(C)nc(SCC(=O)Nc2ccccc2C#N)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc6n1.c15ccccc1C#N.C4C3=O.S46.N35 |
2475 | O=C(CSc1nc2ccccc2[nH]1)Nc1nncs1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | c16nc2ccccc2[nH]1.c15nncs1.O=C3C4.S46.N35 |
2478 | COc1ccc(CCC(O)C2(O)CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c13ccc5cc1.C14(O)CCCCC1.C5CC4O.CO3 |
2480 | O=C(NCc1ccc(F)cc1)C1CC(=O)N(c2ccc(F)cc2)C1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c16ccc(F)cc1.C15CC(=O)N7C1.c17ccc(F)cc1.O=C35.N34.C46 |
2481 | O=C(NC1CCCCCC1)C1CC(O)CN1C(=O)Oc1ccccc1 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCCCCC1.C17CC(O)CN14.c15ccccc1.O=C37.C24=O.N36.O25 |
2482 | CCC(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=N] | c16ccc(Cl)cc1.c14nnc5s1.CCC3=O.N34.C56 |
2483 | COC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c16ccccc1.C4(=O)C5C.C38=O.CO3.N47.O56 |
2484 | Clc1ccc(COc2ccccc2CNn2cnnc2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | Clc1ccc5cc1.c14ccccc16.C6Nn1cnnc1.C35.O34 |
2485 | Cn1ccnc1SCC(=O)Nc1ccccc1Oc1ccccc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc13.Cn1ccnc17.c14ccccc1.C5C2=O.S57.N26.O34 |
2486 | Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1csc7n1.C18CCCN15.c16ccccc1.C48=O.C35=O.N47.O36 |
2489 | COc1cc2nc(-c3c(OC)cccc3OC)oc(=O)c2cc1OC | [C][O][C][=C][C][N][=C][Branch1][#C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][O][C][=Branch1][C][=O][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C] | c14cc2nc8oc(=O)c2cc17.c18c5cccc16.CO4.O5C.O6C.O7C |
2491 | CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][C][=O] | c16ccc2c(C)cc(=O)oc2c17.C3(=O)C5C.C7(C)=O.CC4.O34.O56 |
2492 | CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(C)=O | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][Branch1][C][C][=O] | c14ccc2c(C)cc(=O)oc2c15.CC3=O.C5(C)=O.O34 |
2495 | Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(=O)CC(C)(C)C2 | [C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | Cc1nn4c2c1C(=O)CC(C)(C)C2.c14nc2ccccc2[nH]1 |
2497 | CCNc1nc(NC(C)(C)C)nc(N2CCOCC2)n1 | [C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | c15nc6nc7n1.N17CCOCC1.C4(C)(C)C.CC3.N35.N46 |
2499 | CCc1nnc(NC(=O)CSc2nccn2C)s1 | [C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][S][Ring1][S] | c16nnc5s1.c17nccn1C.C3(=O)C4.CC6.N35.S47 |
2500 | CCC(Sc1nc(C)cc(C)n1)C(=O)Nc1nnc(C)s1 | [C][C][C][Branch1][S][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c15nc(C)cc(C)n1.CCC3C2=O.c14nnc(C)s1.S35.N24 |
2501 | Cc1ccc(C)c(NC(=O)CSc2ccccn2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c16ccccn1.C3(=O)C4.N35.S46 |
2502 | CCOC(=O)CSc1nc2ccccc2n1C(=O)OC | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][O][C] | c17nc2ccccc2n1C4=O.C3(=O)C6.CC5.O35.S67.O4C |
2503 | COC(=O)c1nc(-c2ccccc2)oc1N1CCOCC1 | [C][O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c15nc6oc14.c16ccccc1.N14CCOCC1.C35=O.CO3 |
2504 | COc1ccc(CNC(=O)c2ccccc2O)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][P] | c14ccc7cc1.c16ccccc1O.C36=O.CO4.C57.N35 |
2506 | CC(C)(C)OC(=O)N1CC(O)CC1C(=O)NC1CCCCC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | N13CC(O)CC17.C16CCCCC1.CC5(C)C.C23=O.C47=O.O25.N46 |
2508 | CC(C)(C)OC(=O)N1CC(O)CC1C(=O)NC1CCCCCC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | N13CC(O)CC17.C16CCCCCC1.CC5(C)C.C23=O.C47=O.O25.N46 |
2510 | CCOC(=O)c1cn(CC)c2ccc(Br)cc2c1=O | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N][=O] | c15cn6c2ccc(Br)cc2c1=O.C35=O.CC4.O34.C6C |
2511 | CCOc1ccc(NC(=O)COc2ccc(F)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c17ccc(F)cc1.C3(=O)C5.CC4.O46.N38.O57 |
2512 | COC(=O)c1ccn(C(=O)c2ccc(Cl)cc2)n1 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=C] | c14ccn(C5=O)n1.c15ccc(Cl)cc1.C34=O.CO3 |
2513 | CSc1nccn1CC(=O)Nc1ccc(F)cc1 | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c15nccn14.C4C2=O.CS5.N23 |
2514 | CCC1(C)OC(=O)N(CCc2ccc(OC)c(OC)c2)C1(C)O | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][Branch1][C][C][O] | C16(C)OC(=O)N5C1(C)O.c17ccc3c4c1.C5C7.CC6.O3C.O4C |
2515 | CCC1(C)OC(=O)N2CCc3cc(OC)c(OC)cc3C21C | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][Ring2][Ring1][Ring1][C] | C16(C)OC(=O)N2CCc3cc4c5cc3C21C.CC6.O4C.O5C |
2516 | O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nccs1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=N][C][=C][S][Ring1][Branch1] | c16nnc2c(n1)[nH]c1ccccc12.c15nccs1.O=C3C4.S46.N35 |
2517 | COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][Ring1][O][C][=Branch1][C][=O][O][C][Ring1][=Branch2][Branch1][C][C][C] | c13cc2c(cc14)C1(C)N(CC2)C(=O)OC1(C)C.CO3.O4C |
2518 | CCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C] | c17[nH]c(C)c8c1C.c19ccccc1.C37=O.C48=O.CC5.O35.O46.C69 |
2519 | CC(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1C | [C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][=Ring1][#C][C] | c14oc2ccc3c(C)cc(=O)oc3c2c1C.CC4=O |
2520 | COC(=O)c1cccc(NC2=CC(C)(C)CC(=O)C2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring1][S] | N4C1=CC(C)(C)CC(=O)C1.c15cccc4c1.C35=O.CO3 |
2521 | Cc1ccc(C)c(C(=O)COC(=O)c2nonc2N)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c6c1.c15nonc1N.C6(=O)C4.C35=O.O34 |
2522 | O=C1NC(c2ccccc2)c2c(-c3ccccc3)n[nH]c21 | [O][=C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][Ring2][Ring1][Ring2] | O=C1NC(c2ccccc2)c2c4n[nH]c21.c14ccccc1 |
2523 | CC(=O)Nc1ccc(S(=O)(=O)N(C(C)C)C(C)C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.CC2=O.N345.C3(C)C.C4(C)C.N26 |
2526 | COc1ccc(S(=O)(=O)CCc2ccncc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c13ccc(S(=O)(=O)CC4)cc1.c14ccncc1.CO3 |
2527 | O=C(OCC1CCCO1)c1cccc(Br)c1 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C15CCCO1.O=C24.O23.C35 |
2531 | CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N1CCOCC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | N13CC(O)CC16.N14CCOCC1.CC5(C)C.C23=O.C46=O.O25 |
2532 | O=C1Cc2ccccc2C(c2cccc(Cl)c2)N1 | [O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][P] | O=C1Cc2ccccc2C(c2cccc(Cl)c2)N1 |
2533 | CC(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | N14CCN(C2=NS(=O)(=O)c3ccccc32)CC1.CC(C)C4=O |
2534 | Cn1ccc(C(=O)Nc2c(F)c(F)cc(F)c2F)n1 | [C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][=N][Ring2][Ring1][C] | c14c(F)c(F)cc(F)c1F.Cn1ccc5n1.C35=O.N34 |
2535 | OCc1nc2ccccc2n1Cc1cccc(Br)c1 | [O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14nc2ccccc2n13.c15cccc(Br)c1.OC4.C35 |
2538 | Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1ncn23.c14ccccc1.C34 |
2540 | CC(C)N(C(=O)c1ccc(C(=O)Nc2ccccn2)cc1)C(C)C | [C][C][Branch1][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][Branch1][C][C][C] | c18ccc9cc1.c17ccccn1.CC5C.N356.C38=O.C49=O.C6(C)C.N47 |
2544 | CC(C)c1nnc(NC(=O)CSc2nncn2C)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][S][Ring1][S] | c16nnc5s1.c17nncn1C.C3(=O)C4.CC6C.N35.S47 |
2545 | CC(=O)Oc1cccc(C(=O)Nc2cc(C)on2)c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring1][#C] | c15cccc7c1.c16cc(C)on1.CC3=O.C47=O.O35.N46 |
2546 | COc1ccc(C(O)c2nc3ccccc3n2C(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | c16nc2ccccc2n15.c14ccc7cc1.C67O.C5(C)C.CO4 |
2547 | CCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21 | [C][C][C][N][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n14c5nc2ccccc21.c16ccc2c(c1)OCO2.CCC4.C56O |
2548 | CCc1nnc(NC(=O)COC(=O)c2cc3ccccc3o2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][S][Ring2][Ring1][Branch1] | c18cc2ccccc2o1.c19nnc7s1.C5(=O)C6.C48=O.CC9.N57.O46 |
2550 | CC(=O)OCCn1nc(-c2ccccc2)c2ccccc2c1=O | [C][C][=Branch1][C][=O][O][C][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] | n15nc6c2ccccc2c1=O.c16ccccc1.CC3=O.C4C5.O34 |
2551 | Nc1ccc2nc(SCC(=O)c3ccc(F)cc3)sc2c1 | [N][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][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Nc1ccc2nc6sc2c1.c15ccc(F)cc1.C4C5=O.S46 |
2552 | O=C1CC(c2ccco2)c2ccc3ccccc3c2N1 | [O][=C][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring1] | O=C1CC(c2ccco2)c2ccc3ccccc3c2N1 |
2553 | Cc1nc2c(sc3nc(C)c(C)c(C)c32)c(=O)o1 | [C][C][=N][C][=C][Branch2][Ring1][Branch1][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][N][C][=Branch1][C][=O][O][Ring1][P] | Cc1nc2c(sc3nc(C)c(C)c(C)c32)c(=O)o1 |
2555 | O=S(=O)(CC(O)COc1ccccc1)c1ccccn1 | [O][=S][=Branch1][C][=O][Branch1][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S(=O)(CC(O)C2)c1ccccn1.c13ccccc1.O23 |
2557 | Fc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc6cc1.c15ccccc1F.c16nnn4n1.C45 |
2558 | COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16nc(C#N)c5o1.c14ccc6cc1.N15CCOCC1.CO4 |
2559 | CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccs2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c17cccs1.CC5(C)C.C38=O.C47=O.N35.N46 |
2560 | COc1ccc(C(=O)CSc2nnc(C)s2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][S][O][C] | c13ccc6cc14.c17nnc(C)s1.C6(=O)C5.CO3.S57.O4C |
2561 | Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1 | [N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Nc1ccc2nc7sc2c1.N15CCc2ccccc21.C6C5=O.S67 |
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